Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11040. 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 28-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs301 5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57187 -0.37623 1.72962 C -0.2052 0.82155 1.13178 C 1.05165 0.91377 0.3599 C 1.56008 -0.37635 -0.17966 C 0.67984 -1.55405 0.05257 C -0.12142 -1.59901 1.18568 C 2.73103 -0.5137 -0.81627 C 1.67601 2.08672 0.17628 O -0.65226 -0.83823 -1.16859 O -2.75913 0.48608 -0.36666 S -1.39798 0.37218 -0.78889 H 3.41788 0.30388 -0.98581 H 3.0877 -1.45453 -1.211 H 1.31445 3.02149 0.57668 H 2.59707 2.19438 -0.37595 H 0.88479 -2.45322 -0.53133 H -0.51507 -2.53951 1.55807 H -1.30587 -0.38844 2.53801 H -0.62289 1.76204 1.49626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571869 -0.376230 1.729624 2 6 0 -0.205200 0.821549 1.131776 3 6 0 1.051651 0.913773 0.359897 4 6 0 1.560081 -0.376353 -0.179656 5 6 0 0.679843 -1.554045 0.052573 6 6 0 -0.121421 -1.599013 1.185679 7 6 0 2.731028 -0.513696 -0.816266 8 6 0 1.676014 2.086718 0.176278 9 8 0 -0.652260 -0.838234 -1.168592 10 8 0 -2.759129 0.486080 -0.366664 11 16 0 -1.397983 0.372182 -0.788894 12 1 0 3.417880 0.303878 -0.985810 13 1 0 3.087701 -1.454528 -1.211002 14 1 0 1.314446 3.021493 0.576679 15 1 0 2.597069 2.194383 -0.375949 16 1 0 0.884792 -2.453216 -0.531333 17 1 0 -0.515070 -2.539514 1.558072 18 1 0 -1.305866 -0.388436 2.538013 19 1 0 -0.622885 1.762038 1.496261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388000 0.000000 3 C 2.485171 1.477828 0.000000 4 C 2.861916 2.504204 1.487966 0.000000 5 C 2.401360 2.755254 2.514521 1.488525 0.000000 6 C 1.412083 2.422611 2.893459 2.487265 1.388516 7 C 4.172479 3.768180 2.498266 1.339870 2.458570 8 C 3.678583 2.460202 1.341397 2.491355 3.776614 9 O 2.935910 2.871661 2.882554 2.466938 1.943741 10 O 3.149938 2.980003 3.902929 4.408439 4.020497 11 S 2.754182 2.305132 2.759302 3.111530 2.955635 12 H 4.873831 4.228340 2.789613 2.136356 3.467991 13 H 4.816893 4.638139 3.496008 2.135359 2.721085 14 H 4.053639 2.730789 2.135074 3.489661 4.648974 15 H 4.591694 3.465634 2.137697 2.778949 4.232033 16 H 3.398185 3.831201 3.486940 2.212024 1.091540 17 H 2.170819 3.402131 3.976862 3.464854 2.159975 18 H 1.091968 2.157089 3.463788 3.949623 3.388082 19 H 2.151569 1.091710 2.194299 3.485219 3.844183 6 7 8 9 10 6 C 0.000000 7 C 3.649954 0.000000 8 C 4.223065 2.976634 0.000000 9 O 2.530448 3.417030 3.973019 0.000000 10 O 3.703361 5.598528 4.746296 2.614535 0.000000 11 S 3.068250 4.223063 3.649746 1.471523 1.429675 12 H 4.567604 1.081174 2.750103 4.231296 6.210634 13 H 4.007920 1.080832 4.056825 3.790637 6.218061 14 H 4.876645 4.055189 1.079285 4.670267 4.890013 15 H 4.921252 2.746910 1.079300 4.514774 5.622032 16 H 2.165700 2.692863 4.662376 2.318792 4.684521 17 H 1.085439 4.503174 5.302096 3.216811 4.230204 18 H 2.167306 5.250085 4.538258 3.790572 3.363614 19 H 3.412417 4.666420 2.670713 3.723402 3.108391 11 12 13 14 15 11 S 0.000000 12 H 4.820371 0.000000 13 H 4.861729 1.803253 0.000000 14 H 4.030001 3.775081 5.135660 0.000000 15 H 4.410372 2.149342 3.775260 1.799092 0.000000 16 H 3.641466 3.771558 2.512396 5.602208 4.955423 17 H 3.842624 5.479444 4.671715 5.935913 5.986287 18 H 3.413991 5.933835 5.873253 4.726572 5.513169 19 H 2.784674 4.961319 5.607497 2.486988 3.749693 16 17 18 19 16 H 0.000000 17 H 2.516481 0.000000 18 H 4.299207 2.492545 0.000000 19 H 4.914529 4.303347 2.485206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588558 0.9422599 0.8590166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7642645757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644062044853E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28577 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008069 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353770 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 4.327595 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400779 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.624156 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628664 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810162 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853436 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 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.828590 Mulliken charges: 1 1 C 0.003141 2 C -0.349656 3 C 0.099430 4 C -0.008069 5 C 0.122843 6 C -0.353770 7 C -0.327595 8 C -0.400779 9 O -0.624156 10 O -0.628664 11 S 1.189838 12 H 0.160331 13 H 0.158192 14 H 0.161325 15 H 0.161897 16 H 0.145136 17 H 0.172581 18 H 0.146564 19 H 0.171410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149705 2 C -0.178246 3 C 0.099430 4 C -0.008069 5 C 0.267979 6 C -0.181189 7 C -0.009071 8 C -0.077557 9 O -0.624156 10 O -0.628664 11 S 1.189838 APT charges: 1 1 C 0.003141 2 C -0.349656 3 C 0.099430 4 C -0.008069 5 C 0.122843 6 C -0.353770 7 C -0.327595 8 C -0.400779 9 O -0.624156 10 O -0.628664 11 S 1.189838 12 H 0.160331 13 H 0.158192 14 H 0.161325 15 H 0.161897 16 H 0.145136 17 H 0.172581 18 H 0.146564 19 H 0.171410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149705 2 C -0.178246 3 C 0.099430 4 C -0.008069 5 C 0.267979 6 C -0.181189 7 C -0.009071 8 C -0.077557 9 O -0.624156 10 O -0.628664 11 S 1.189838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4722 Y= 0.3399 Z= 0.0816 Tot= 2.4968 N-N= 3.477642645757D+02 E-N=-6.237562482255D+02 KE=-3.449011961542D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.250 -15.567 98.089 -20.930 3.373 65.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002143 -0.000013722 0.000014956 2 6 -0.000003883 0.000013119 -0.000015412 3 6 0.000010591 0.000001704 0.000007720 4 6 -0.000004913 0.000002680 -0.000005058 5 6 0.000005928 -0.000005904 0.000003718 6 6 0.000006060 -0.000000775 0.000002777 7 6 0.000000085 0.000000107 0.000001522 8 6 -0.000000851 -0.000000588 -0.000001399 9 8 -0.000024763 0.000023131 0.000010532 10 8 -0.000004374 -0.000002126 -0.000001815 11 16 0.000018347 -0.000021920 -0.000014563 12 1 -0.000000148 0.000000075 -0.000000011 13 1 -0.000000211 0.000000027 -0.000000212 14 1 0.000000408 -0.000000036 0.000000525 15 1 -0.000000079 -0.000000050 -0.000000215 16 1 0.000000590 0.000001563 -0.000001279 17 1 -0.000004391 0.000000308 -0.000004080 18 1 -0.000002305 0.000000776 -0.000001966 19 1 0.000001765 0.000001630 0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024763 RMS 0.000007944 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 0.3033 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 -0.519790 -0.378036 1.746862 2 6 0 -0.163568 0.823595 1.132821 3 6 0 1.103042 0.917453 0.376941 4 6 0 1.611335 -0.372163 -0.163770 5 6 0 0.713247 -1.542233 0.050893 6 6 0 -0.072958 -1.593471 1.205477 7 6 0 2.783222 -0.512191 -0.797151 8 6 0 1.728592 2.089843 0.195184 9 8 0 -0.586251 -0.844212 -1.136385 10 8 0 -2.706129 0.486657 -0.347863 11 16 0 -1.341447 0.377002 -0.765169 12 1 0 3.473866 0.303793 -0.960624 13 1 0 3.137786 -1.452659 -1.194687 14 1 0 1.365936 3.024712 0.594256 15 1 0 2.651609 2.197160 -0.353576 16 1 0 0.921905 -2.445486 -0.526275 17 1 0 -0.450211 -2.538657 1.582159 18 1 0 -1.244034 -0.382947 2.564157 19 1 0 -0.576765 1.762372 1.506812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395656 0.000000 3 C 2.487681 1.477994 0.000000 4 C 2.862210 2.502253 1.487898 0.000000 5 C 2.398343 2.745272 2.511633 1.490539 0.000000 6 C 1.403581 2.419855 2.893818 2.490637 1.397786 7 C 4.171317 3.767319 2.499076 1.339439 2.462714 8 C 3.681487 2.462279 1.341211 2.490797 3.774085 9 O 2.921446 2.847725 2.871816 2.449121 1.893557 10 O 3.148911 2.961514 3.901373 4.405901 3.995940 11 S 2.748727 2.277983 2.751732 3.105133 2.927660 12 H 4.872850 4.228905 2.790424 2.135630 3.471599 13 H 4.815121 4.636547 3.496803 2.135489 2.727248 14 H 4.057481 2.733926 2.134685 3.489066 4.645238 15 H 4.593609 3.467172 2.137607 2.778419 4.231300 16 H 3.394111 3.823316 3.486828 2.214813 1.092029 17 H 2.168007 3.404234 3.976159 3.462938 2.165934 18 H 1.092027 2.161451 3.461750 3.949030 3.389895 19 H 2.154579 1.091743 2.193684 3.483513 3.834611 6 7 8 9 10 6 C 0.000000 7 C 3.652047 0.000000 8 C 4.222922 2.977844 0.000000 9 O 2.511807 3.402744 3.967398 0.000000 10 O 3.697754 5.597547 4.746773 2.624283 0.000000 11 S 3.061907 4.219548 3.644343 1.483066 1.431267 12 H 4.568541 1.081454 2.751699 4.222956 6.212991 13 H 4.011170 1.080847 4.057942 3.773865 6.215255 14 H 4.875615 4.056402 1.079240 4.666339 4.889890 15 H 4.921665 2.748575 1.079173 4.510705 5.624162 16 H 2.171324 2.697315 4.662666 2.282728 4.668182 17 H 1.085167 4.496974 5.300368 3.206265 4.238712 18 H 2.163978 5.247274 4.534669 3.786747 3.372505 19 H 3.406802 4.665983 2.672504 3.712257 3.098621 11 12 13 14 15 11 S 0.000000 12 H 4.819834 0.000000 13 H 4.857538 1.803569 0.000000 14 H 4.023472 3.776827 5.136791 0.000000 15 H 4.407593 2.151616 3.776905 1.798939 0.000000 16 H 3.625779 3.776202 2.518454 5.601413 4.957405 17 H 3.847768 5.472080 4.665189 5.935101 5.983003 18 H 3.416346 5.929104 5.871417 4.722773 5.508733 19 H 2.768733 4.962188 5.606461 2.490050 3.751331 16 17 18 19 16 H 0.000000 17 H 2.517316 0.000000 18 H 4.300713 2.498312 0.000000 19 H 4.907700 4.303550 2.483066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650957 0.9463726 0.8609301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1014576428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.098280 0.005082 0.033909 Rot= 1.000000 -0.000015 -0.000027 0.000004 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) = 0.604197840687E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072588 -0.001374038 0.000071394 2 6 -0.001963502 0.000180222 -0.003549114 3 6 -0.000035159 0.000190809 -0.000067263 4 6 0.000040511 0.000200072 -0.000291840 5 6 -0.003621801 0.002004145 -0.004336218 6 6 -0.000988410 0.000632389 0.000833976 7 6 0.000004492 -0.000190203 0.000231761 8 6 0.000089646 0.000054698 0.000176449 9 8 0.004064476 -0.002950473 0.003429267 10 8 0.000203332 -0.000493061 0.000271629 11 16 0.001934125 0.001728795 0.003109789 12 1 0.000044005 -0.000052473 0.000097829 13 1 -0.000027618 -0.000006587 -0.000016066 14 1 -0.000006302 0.000009202 -0.000002449 15 1 0.000033926 0.000001463 0.000058813 16 1 -0.000138400 0.000024879 -0.000135896 17 1 0.000268015 0.000022626 0.000083330 18 1 0.000227055 0.000059749 0.000104830 19 1 -0.000055801 -0.000042215 -0.000070220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336218 RMS 0.001393279 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 = 0.000005719 at pt 43 Maximum DWI gradient std dev = 0.037825384 at pt 39 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # 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 -0.519863 -0.383355 1.746757 2 6 0 -0.173503 0.823207 1.115951 3 6 0 1.102967 0.918245 0.376727 4 6 0 1.611368 -0.370877 -0.165018 5 6 0 0.694764 -1.532592 0.030780 6 6 0 -0.076959 -1.590468 1.208266 7 6 0 2.783531 -0.513116 -0.796217 8 6 0 1.729144 2.090203 0.195934 9 8 0 -0.571648 -0.854425 -1.123480 10 8 0 -2.705622 0.484902 -0.346761 11 16 0 -1.337556 0.379811 -0.759663 12 1 0 3.477123 0.301620 -0.954991 13 1 0 3.136355 -1.453218 -1.196195 14 1 0 1.365473 3.025176 0.593750 15 1 0 2.653578 2.197330 -0.350234 16 1 0 0.911081 -2.441892 -0.535418 17 1 0 -0.435882 -2.540745 1.588827 18 1 0 -1.233220 -0.379694 2.573375 19 1 0 -0.580555 1.759900 1.501903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404875 0.000000 3 C 2.490929 1.478128 0.000000 4 C 2.863072 2.500496 1.487882 0.000000 5 C 2.395964 2.735192 2.508568 1.492676 0.000000 6 C 1.394009 2.417369 2.894361 2.494746 1.409035 7 C 4.170847 3.766457 2.499778 1.338884 2.467023 8 C 3.685319 2.464098 1.340995 2.490195 3.771188 9 O 2.909098 2.826308 2.863095 2.432699 1.842830 10 O 3.148688 2.943740 3.900842 4.404746 3.971831 11 S 2.744666 2.251566 2.745441 3.100530 2.900415 12 H 4.872836 4.229412 2.791113 2.134796 3.475284 13 H 4.813887 4.635007 3.497512 2.135504 2.733704 14 H 4.062265 2.736751 2.134283 3.488462 4.641124 15 H 4.596524 3.468472 2.137504 2.777804 4.230183 16 H 3.390207 3.816309 3.487026 2.217364 1.092795 17 H 2.164793 3.407144 3.975155 3.460568 2.173073 18 H 1.091874 2.166577 3.459433 3.948487 3.392799 19 H 2.158049 1.091807 2.192864 3.481862 3.825068 6 7 8 9 10 6 C 0.000000 7 C 3.655276 0.000000 8 C 4.223052 2.978820 0.000000 9 O 2.494697 3.388335 3.962995 0.000000 10 O 3.692579 5.597218 4.747490 2.636463 0.000000 11 S 3.056771 4.216872 3.639128 1.497437 1.432877 12 H 4.570687 1.081700 2.753014 4.213950 6.215293 13 H 4.015677 1.080860 4.058830 3.756744 6.213417 14 H 4.874670 4.057389 1.079207 4.663970 4.889925 15 H 4.922618 2.749965 1.079052 4.507017 5.626140 16 H 2.177517 2.700790 4.663046 2.250412 4.656421 17 H 1.084748 4.490472 5.298412 3.196673 4.248854 18 H 2.160194 5.244639 4.530807 3.785470 3.382705 19 H 3.400705 4.665301 2.673830 3.705052 3.091777 11 12 13 14 15 11 S 0.000000 12 H 4.819274 0.000000 13 H 4.854528 1.803818 0.000000 14 H 4.016970 3.778283 5.137698 0.000000 15 H 4.404561 2.153526 3.778257 1.798791 0.000000 16 H 3.615061 3.779878 2.523084 5.600922 4.959131 17 H 3.854617 5.464582 4.658320 5.934184 5.979472 18 H 3.420070 5.924600 5.869864 4.718607 5.504157 19 H 2.755427 4.962627 5.605291 2.492527 3.752516 16 17 18 19 16 H 0.000000 17 H 2.517240 0.000000 18 H 4.302939 2.505040 0.000000 19 H 4.902113 4.303955 2.480299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704151 0.9499548 0.8625200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3868174457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000147 0.000001 0.000104 Rot= 1.000000 -0.000001 -0.000039 -0.000006 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) = 0.468528411398E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180088 -0.002527421 0.000166086 2 6 -0.004552870 0.000006331 -0.007842206 3 6 0.000000156 0.000370160 -0.000112704 4 6 0.000100047 0.000511991 -0.000548863 5 6 -0.008463817 0.004527609 -0.009502526 6 6 -0.001943106 0.001223944 0.001448609 7 6 0.000103246 -0.000403417 0.000454554 8 6 0.000216671 0.000142783 0.000363810 9 8 0.009187712 -0.006719827 0.007692358 10 8 0.000337655 -0.001070345 0.000695527 11 16 0.004495880 0.003888172 0.006867804 12 1 0.000115190 -0.000097238 0.000212117 13 1 -0.000059626 -0.000015152 -0.000051045 14 1 -0.000020073 0.000023463 -0.000019639 15 1 0.000081008 0.000003615 0.000125123 16 1 -0.000368508 0.000124425 -0.000306820 17 1 0.000605943 -0.000018801 0.000233676 18 1 0.000487740 0.000137094 0.000312152 19 1 -0.000143162 -0.000107385 -0.000188014 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502526 RMS 0.003117453 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 = 0.000004606 at pt 69 Maximum DWI gradient std dev = 0.012287705 at pt 14 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60632 # 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 -0.520103 -0.388688 1.746996 2 6 0 -0.183318 0.822957 1.099195 3 6 0 1.103029 0.918963 0.376591 4 6 0 1.611619 -0.369710 -0.166035 5 6 0 0.676410 -1.522841 0.010568 6 6 0 -0.081014 -1.587639 1.211235 7 6 0 2.783853 -0.513965 -0.795317 8 6 0 1.729638 2.090537 0.196661 9 8 0 -0.556863 -0.865378 -1.111272 10 8 0 -2.705246 0.483222 -0.345560 11 16 0 -1.333909 0.382989 -0.754208 12 1 0 3.480206 0.299521 -0.949813 13 1 0 3.134980 -1.453715 -1.197626 14 1 0 1.364941 3.025667 0.593134 15 1 0 2.655456 2.197464 -0.347075 16 1 0 0.901803 -2.438725 -0.543174 17 1 0 -0.420757 -2.542897 1.595632 18 1 0 -1.221808 -0.376162 2.583046 19 1 0 -0.584062 1.757441 1.497339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414621 0.000000 3 C 2.494498 1.478534 0.000000 4 C 2.864312 2.499012 1.487879 0.000000 5 C 2.394395 2.725254 2.505670 1.495163 0.000000 6 C 1.384674 2.415366 2.895106 2.499045 1.421088 7 C 4.170752 3.765719 2.500364 1.338260 2.471557 8 C 3.689367 2.465913 1.340746 2.489637 3.768344 9 O 2.897979 2.806453 2.855319 2.416914 1.792134 10 O 3.148630 2.926237 3.900555 4.403981 3.948001 11 S 2.741128 2.225429 2.739459 3.096552 2.873752 12 H 4.873283 4.230110 2.791779 2.133963 3.479167 13 H 4.812974 4.633544 3.498084 2.135387 2.740270 14 H 4.067261 2.739551 2.133938 3.487947 4.637066 15 H 4.599727 3.469814 2.137355 2.777185 4.229089 16 H 3.386642 3.809650 3.487195 2.219661 1.093744 17 H 2.161804 3.410542 3.973972 3.457855 2.180990 18 H 1.091571 2.172132 3.456972 3.947885 3.396432 19 H 2.161549 1.091959 2.192121 3.480316 3.815695 6 7 8 9 10 6 C 0.000000 7 C 3.658755 0.000000 8 C 4.223363 2.979735 0.000000 9 O 2.478333 3.373975 3.959319 0.000000 10 O 3.687638 5.597042 4.748227 2.649639 0.000000 11 S 3.052226 4.214521 3.633895 1.513181 1.434435 12 H 4.573159 1.081913 2.754384 4.204876 6.217611 13 H 4.020344 1.080867 4.059648 3.739426 6.211762 14 H 4.873954 4.058338 1.079196 4.662464 4.889949 15 H 4.923779 2.751228 1.078991 4.503775 5.628122 16 H 2.183626 2.703774 4.663355 2.219428 4.646249 17 H 1.084299 4.483606 5.296227 3.187464 4.259637 18 H 2.156607 5.241913 4.526640 3.785429 3.393503 19 H 3.394772 4.664591 2.675055 3.699294 3.085342 11 12 13 14 15 11 S 0.000000 12 H 4.818810 0.000000 13 H 4.851914 1.804003 0.000000 14 H 4.010346 3.779802 5.138553 0.000000 15 H 4.401490 2.155387 3.779482 1.798706 0.000000 16 H 3.606246 3.783056 2.526982 5.600471 4.960646 17 H 3.862175 5.456752 4.651008 5.933180 5.975635 18 H 3.424345 5.920015 5.868237 4.714177 5.499303 19 H 2.742417 4.963099 5.604073 2.494914 3.753659 16 17 18 19 16 H 0.000000 17 H 2.516844 0.000000 18 H 4.305478 2.512252 0.000000 19 H 4.896866 4.304560 2.477447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752463 0.9533119 0.8639459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6500437095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.223584294946E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 -0.000346565 -0.003655789 0.000413026 2 6 -0.007310452 -0.000196411 -0.012367507 3 6 0.000109337 0.000521014 -0.000127992 4 6 0.000248760 0.000800492 -0.000716762 5 6 -0.013582492 0.007242773 -0.014896256 6 6 -0.002885562 0.001751423 0.002074153 7 6 0.000229887 -0.000603303 0.000687093 8 6 0.000326005 0.000228263 0.000564852 9 8 0.014599177 -0.011159339 0.011712541 10 8 0.000376404 -0.001671845 0.001218827 11 16 0.007030047 0.006668385 0.010817316 12 1 0.000182811 -0.000146161 0.000318300 13 1 -0.000091586 -0.000022513 -0.000084882 14 1 -0.000037295 0.000039024 -0.000041748 15 1 0.000126703 0.000004042 0.000194267 16 1 -0.000532697 0.000200775 -0.000427198 17 1 0.000997183 -0.000071293 0.000393780 18 1 0.000785934 0.000235905 0.000560677 19 1 -0.000225597 -0.000165442 -0.000292487 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896256 RMS 0.004939512 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006574806 at pt 12 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90951 # 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 -0.520488 -0.393707 1.747528 2 6 0 -0.193228 0.822659 1.082453 3 6 0 1.103194 0.919619 0.376442 4 6 0 1.611984 -0.368624 -0.166915 5 6 0 0.658046 -1.513016 -0.009546 6 6 0 -0.084907 -1.585099 1.214078 7 6 0 2.784196 -0.514780 -0.794394 8 6 0 1.730075 2.090858 0.197427 9 8 0 -0.542087 -0.876921 -1.099638 10 8 0 -2.704932 0.481519 -0.344268 11 16 0 -1.330342 0.386495 -0.748723 12 1 0 3.483266 0.297351 -0.944801 13 1 0 3.133555 -1.454175 -1.199044 14 1 0 1.364302 3.026229 0.592371 15 1 0 2.657385 2.197521 -0.343846 16 1 0 0.893684 -2.435729 -0.549859 17 1 0 -0.404749 -2.545074 1.602467 18 1 0 -1.209647 -0.372286 2.593201 19 1 0 -0.587687 1.754978 1.492631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424419 0.000000 3 C 2.498208 1.479379 0.000000 4 C 2.865860 2.497772 1.487843 0.000000 5 C 2.393555 2.715236 2.502970 1.498131 0.000000 6 C 1.376122 2.413784 2.896002 2.503276 1.433329 7 C 4.170966 3.765149 2.500825 1.337599 2.476484 8 C 3.693360 2.467933 1.340458 2.489124 3.765633 9 O 2.887961 2.787794 2.848389 2.401741 1.741620 10 O 3.148560 2.908706 3.900407 4.403403 3.924262 11 S 2.737854 2.199199 2.733553 3.092893 2.847492 12 H 4.874038 4.231113 2.792427 2.133150 3.483389 13 H 4.812370 4.632136 3.498488 2.135155 2.747091 14 H 4.072197 2.742590 2.133684 3.487533 4.633125 15 H 4.602954 3.471393 2.137138 2.776557 4.228144 16 H 3.383448 3.803014 3.487161 2.221604 1.094926 17 H 2.159355 3.414202 3.972547 3.454687 2.189352 18 H 1.091129 2.177926 3.454312 3.947133 3.400565 19 H 2.164795 1.092274 2.191524 3.478840 3.806333 6 7 8 9 10 6 C 0.000000 7 C 3.662143 0.000000 8 C 4.223789 2.980642 0.000000 9 O 2.462481 3.359833 3.956363 0.000000 10 O 3.682917 5.596941 4.748968 2.663427 0.000000 11 S 3.048093 4.212339 3.628527 1.529937 1.436005 12 H 4.575614 1.082072 2.755908 4.195993 6.219997 13 H 4.024773 1.080859 4.060436 3.722022 6.210111 14 H 4.873507 4.059305 1.079208 4.661737 4.889940 15 H 4.924988 2.752390 1.079007 4.501115 5.630197 16 H 2.189221 2.706266 4.663472 2.189425 4.637094 17 H 1.083835 4.476204 5.293720 3.178517 4.270935 18 H 2.153587 5.238977 4.522033 3.786470 3.404935 19 H 3.389172 4.663890 2.676264 3.694432 3.078738 11 12 13 14 15 11 S 0.000000 12 H 4.818425 0.000000 13 H 4.849456 1.804101 0.000000 14 H 4.003478 3.781491 5.139400 0.000000 15 H 4.398376 2.157283 3.780606 1.798700 0.000000 16 H 3.598720 3.785716 2.530199 5.599924 4.961863 17 H 3.870260 5.448359 4.643072 5.932053 5.971349 18 H 3.429106 5.915176 5.866431 4.709399 5.494005 19 H 2.729093 4.963709 5.602804 2.497361 3.754861 16 17 18 19 16 H 0.000000 17 H 2.516027 0.000000 18 H 4.308205 2.520005 0.000000 19 H 4.891651 4.305342 2.474538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797361 0.9565274 0.8652515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8999854547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 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) = -0.126044092696E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556097 -0.004368243 0.000749031 2 6 -0.009854300 -0.000441184 -0.016373200 3 6 0.000208833 0.000623776 -0.000212609 4 6 0.000374066 0.001016648 -0.000834483 5 6 -0.018001036 0.009593229 -0.019423088 6 6 -0.003555443 0.002035402 0.002452532 7 6 0.000349862 -0.000790206 0.000940094 8 6 0.000388805 0.000305515 0.000801712 9 8 0.019133433 -0.015397668 0.014756856 10 8 0.000434363 -0.002294161 0.001737668 11 16 0.009315685 0.009615858 0.014476182 12 1 0.000248939 -0.000198643 0.000417813 13 1 -0.000126607 -0.000030509 -0.000115171 14 1 -0.000059300 0.000055828 -0.000069503 15 1 0.000173686 -0.000001024 0.000274361 16 1 -0.000628411 0.000262137 -0.000493420 17 1 0.001387436 -0.000114029 0.000528879 18 1 0.001087552 0.000342693 0.000802706 19 1 -0.000321465 -0.000215420 -0.000416362 ------------------------------------------------------------------- Cartesian Forces: Max 0.019423088 RMS 0.006529499 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 = 0.000006726 at pt 27 Maximum DWI gradient std dev = 0.005465864 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21270 # 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 -0.520995 -0.398201 1.748278 2 6 0 -0.203424 0.822184 1.065575 3 6 0 1.103391 0.920227 0.376184 4 6 0 1.612363 -0.367593 -0.167735 5 6 0 0.639656 -1.503187 -0.029377 6 6 0 -0.088507 -1.582891 1.216587 7 6 0 2.784560 -0.515609 -0.793390 8 6 0 1.730454 2.091177 0.198294 9 8 0 -0.527505 -0.888960 -1.088562 10 8 0 -2.704602 0.479694 -0.342883 11 16 0 -1.326713 0.390340 -0.743097 12 1 0 3.486456 0.294974 -0.939663 13 1 0 3.131982 -1.454639 -1.200491 14 1 0 1.363508 3.026886 0.591425 15 1 0 2.659499 2.197466 -0.340260 16 1 0 0.886454 -2.432744 -0.555714 17 1 0 -0.387675 -2.547222 1.609284 18 1 0 -1.196541 -0.367974 2.603883 19 1 0 -0.591818 1.752494 1.487272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433972 0.000000 3 C 2.501905 1.480756 0.000000 4 C 2.867623 2.496739 1.487743 0.000000 5 C 2.393358 2.705006 2.500494 1.501625 0.000000 6 C 1.368661 2.412550 2.896982 2.507241 1.445337 7 C 4.171398 3.764770 2.501172 1.336937 2.481863 8 C 3.697090 2.470304 1.340140 2.488668 3.763127 9 O 2.878984 2.770081 2.842264 2.387212 1.691571 10 O 3.148300 2.890837 3.900248 4.402812 3.900534 11 S 2.734581 2.172455 2.727449 3.089283 2.821604 12 H 4.874955 4.232510 2.793097 2.132391 3.488019 13 H 4.812021 4.630757 3.498725 2.134829 2.754189 14 H 4.076871 2.746052 2.133541 3.487224 4.629354 15 H 4.605976 3.473341 2.136843 2.775929 4.227440 16 H 3.380630 3.796179 3.486820 2.223134 1.096365 17 H 2.157634 3.417962 3.970770 3.450903 2.197868 18 H 1.090567 2.183838 3.451347 3.946113 3.405053 19 H 2.167632 1.092773 2.191100 3.477388 3.796868 6 7 8 9 10 6 C 0.000000 7 C 3.665190 0.000000 8 C 4.224253 2.981595 0.000000 9 O 2.447033 3.346087 3.954187 0.000000 10 O 3.678336 5.596828 4.749681 2.677499 0.000000 11 S 3.044201 4.210207 3.622890 1.547478 1.437614 12 H 4.577789 1.082173 2.757686 4.187571 6.222496 13 H 4.028681 1.080838 4.061242 3.704641 6.208288 14 H 4.873317 4.060341 1.079237 4.661774 4.889850 15 H 4.926095 2.753496 1.079102 4.499219 5.632435 16 H 2.194049 2.708266 4.663338 2.160203 4.628528 17 H 1.083349 4.468039 5.290756 3.169820 4.282677 18 H 2.151361 5.235688 4.516811 3.788560 3.417049 19 H 3.383989 4.663222 2.677520 3.690031 3.071375 11 12 13 14 15 11 S 0.000000 12 H 4.818125 0.000000 13 H 4.846970 1.804114 0.000000 14 H 3.996199 3.783448 5.140285 0.000000 15 H 4.395209 2.159309 3.781680 1.798768 0.000000 16 H 3.592078 3.787858 2.532750 5.599202 4.962756 17 H 3.878758 5.439126 4.634281 5.930712 5.966410 18 H 3.434278 5.909880 5.864317 4.704137 5.488032 19 H 2.714789 4.964543 5.601469 2.499983 3.756185 16 17 18 19 16 H 0.000000 17 H 2.514702 0.000000 18 H 4.311055 2.528362 0.000000 19 H 4.886235 4.306288 2.471618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840061 0.9596785 0.8664728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1435317145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.556869089320E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-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 -0.000742939 -0.004451867 0.001045140 2 6 -0.011900093 -0.000779164 -0.019333173 3 6 0.000223125 0.000672679 -0.000411878 4 6 0.000389521 0.001143759 -0.000930068 5 6 -0.020896111 0.011094591 -0.022143479 6 6 -0.003771523 0.002042907 0.002419622 7 6 0.000443663 -0.000968685 0.001212483 8 6 0.000391294 0.000365161 0.001079731 9 8 0.021758218 -0.018579197 0.016266091 10 8 0.000583256 -0.002932824 0.002173842 11 16 0.011253349 0.012259829 0.017446473 12 1 0.000311259 -0.000253420 0.000511619 13 1 -0.000164147 -0.000040041 -0.000139934 14 1 -0.000086002 0.000072229 -0.000100685 15 1 0.000222038 -0.000012658 0.000369637 16 1 -0.000656763 0.000306041 -0.000508469 17 1 0.001722186 -0.000133101 0.000615268 18 1 0.001357095 0.000444506 0.000996211 19 1 -0.000437426 -0.000250745 -0.000568431 ------------------------------------------------------------------- Cartesian Forces: Max 0.022143479 RMS 0.007615136 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 = 0.000009395 at pt 28 Maximum DWI gradient std dev = 0.004711993 at pt 25 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51590 # 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 -0.521585 -0.402066 1.749158 2 6 0 -0.214127 0.821432 1.048304 3 6 0 1.103531 0.920802 0.375724 4 6 0 1.612666 -0.366595 -0.168557 5 6 0 0.621360 -1.493467 -0.048717 6 6 0 -0.091734 -1.580990 1.218652 7 6 0 2.784950 -0.516508 -0.792241 8 6 0 1.730768 2.091500 0.199335 9 8 0 -0.513383 -0.901419 -1.078129 10 8 0 -2.704166 0.477630 -0.341389 11 16 0 -1.322875 0.394582 -0.737196 12 1 0 3.489928 0.292251 -0.934097 13 1 0 3.130171 -1.455157 -1.202006 14 1 0 1.362490 3.027655 0.590260 15 1 0 2.661930 2.197267 -0.335984 16 1 0 0.879959 -2.429710 -0.560900 17 1 0 -0.369283 -2.549261 1.616084 18 1 0 -1.182211 -0.363106 2.615155 19 1 0 -0.596830 1.749968 1.480757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443148 0.000000 3 C 2.505455 1.482720 0.000000 4 C 2.869481 2.495862 1.487565 0.000000 5 C 2.393707 2.694485 2.498266 1.505620 0.000000 6 C 1.362377 2.411561 2.897956 2.510793 1.456841 7 C 4.171928 3.764592 2.501434 1.336303 2.487650 8 C 3.700395 2.473143 1.339804 2.488277 3.760892 9 O 2.871058 2.753086 2.837004 2.373488 1.642513 10 O 3.147684 2.872236 3.899899 4.402003 3.876855 11 S 2.731057 2.144652 2.720835 3.085472 2.796208 12 H 4.875877 4.234379 2.793850 2.131723 3.493046 13 H 4.811829 4.629371 3.498812 2.134433 2.761463 14 H 4.081148 2.750081 2.133521 3.487022 4.625809 15 H 4.608592 3.475755 2.136469 2.775315 4.227052 16 H 3.378171 3.788995 3.486141 2.224239 1.098069 17 H 2.156699 3.421698 3.968502 3.446316 2.206272 18 H 1.089905 2.189826 3.447910 3.944667 3.409809 19 H 2.170012 1.093461 2.190854 3.475910 3.787235 6 7 8 9 10 6 C 0.000000 7 C 3.667713 0.000000 8 C 4.224654 2.982655 0.000000 9 O 2.432037 3.333000 3.952935 0.000000 10 O 3.673751 5.596604 4.750327 2.691485 0.000000 11 S 3.040383 4.208009 3.616816 1.565609 1.439280 12 H 4.579482 1.082224 2.759820 4.179963 6.225148 13 H 4.031884 1.080809 4.062125 3.687473 6.206112 14 H 4.873320 4.061501 1.079276 4.662622 4.889610 15 H 4.926944 2.754610 1.079266 4.498360 5.634906 16 H 2.198026 2.709770 4.662958 2.131806 4.620256 17 H 1.082837 4.458845 5.287160 3.161476 4.294817 18 H 2.150024 5.231849 4.510734 3.791762 3.429918 19 H 3.379216 4.662603 2.678880 3.685745 3.062667 11 12 13 14 15 11 S 0.000000 12 H 4.817915 0.000000 13 H 4.844296 1.804061 0.000000 14 H 3.988282 3.785774 5.141256 0.000000 15 H 4.391960 2.161574 3.782782 1.798893 0.000000 16 H 3.586109 3.789497 2.534606 5.598288 4.963358 17 H 3.887605 5.428731 4.624378 5.929025 5.960566 18 H 3.439787 5.903860 5.861734 4.698186 5.481071 19 H 2.698802 4.965687 5.600052 2.502879 3.757677 16 17 18 19 16 H 0.000000 17 H 2.512799 0.000000 18 H 4.314015 2.537375 0.000000 19 H 4.880469 4.307373 2.468726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881621 0.9628376 0.8676402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3859030916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103228245129E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838288 -0.003949827 0.001183498 2 6 -0.013268304 -0.001198510 -0.021021447 3 6 0.000091833 0.000673838 -0.000723578 4 6 0.000264095 0.001182674 -0.001011014 5 6 -0.021684229 0.011420388 -0.022550762 6 6 -0.003513724 0.001859431 0.002018943 7 6 0.000500725 -0.001142886 0.001495090 8 6 0.000331881 0.000396601 0.001393512 9 8 0.021845429 -0.020150497 0.015911393 10 8 0.000855922 -0.003579123 0.002488346 11 16 0.012755812 0.014324623 0.019483326 12 1 0.000364878 -0.000306980 0.000597154 13 1 -0.000200532 -0.000051727 -0.000155933 14 1 -0.000116557 0.000085664 -0.000130911 15 1 0.000269512 -0.000029386 0.000479984 16 1 -0.000619644 0.000323199 -0.000475921 17 1 0.001960200 -0.000120867 0.000646424 18 1 0.001567558 0.000531041 0.001111140 19 1 -0.000566568 -0.000267656 -0.000739246 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550762 RMS 0.008046128 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 = 0.000010600 at pt 19 Maximum DWI gradient std dev = 0.004273021 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81907 # 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 -0.522202 -0.405262 1.750062 2 6 0 -0.225611 0.820309 1.030256 3 6 0 1.103490 0.921360 0.374959 4 6 0 1.612808 -0.365610 -0.169436 5 6 0 0.603456 -1.484060 -0.067288 6 6 0 -0.094524 -1.579317 1.220239 7 6 0 2.785368 -0.517545 -0.790857 8 6 0 1.731001 2.091830 0.200650 9 8 0 -0.500131 -0.914238 -1.068578 10 8 0 -2.703521 0.475167 -0.339743 11 16 0 -1.318661 0.399348 -0.730848 12 1 0 3.493845 0.289021 -0.927772 13 1 0 3.128028 -1.455796 -1.203604 14 1 0 1.361146 3.028549 0.588830 15 1 0 2.664840 2.196884 -0.330576 16 1 0 0.874188 -2.426677 -0.565481 17 1 0 -0.349222 -2.551084 1.622953 18 1 0 -1.166253 -0.357499 2.627102 19 1 0 -0.603134 1.747373 1.472541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451934 0.000000 3 C 2.508727 1.485306 0.000000 4 C 2.871291 2.495085 1.487301 0.000000 5 C 2.394508 2.683668 2.496330 1.510019 0.000000 6 C 1.357212 2.410702 2.898814 2.513815 1.467643 7 C 4.172397 3.764612 2.501658 1.335719 2.493681 8 C 3.703116 2.476558 1.339460 2.487959 3.759008 9 O 2.864310 2.736626 2.832811 2.360923 1.595363 10 O 3.146521 2.852378 3.899131 4.400751 3.853427 11 S 2.727023 2.115054 2.713323 3.081209 2.771655 12 H 4.876624 4.236802 2.794774 2.131177 3.498371 13 H 4.811646 4.627924 3.498784 2.133987 2.768660 14 H 4.084914 2.754810 2.133629 3.486920 4.622578 15 H 4.610581 3.478725 2.136014 2.774727 4.227053 16 H 3.376056 3.781382 3.485163 2.224951 1.100008 17 H 2.156531 3.425326 3.965568 3.440715 2.214283 18 H 1.089166 2.195895 3.443742 3.942571 3.414783 19 H 2.171959 1.094343 2.190787 3.474360 3.777445 6 7 8 9 10 6 C 0.000000 7 C 3.669557 0.000000 8 C 4.224857 2.983892 0.000000 9 O 2.417753 3.320993 3.952889 0.000000 10 O 3.668967 5.596150 4.750854 2.704917 0.000000 11 S 3.036506 4.205633 3.610072 1.584160 1.441024 12 H 4.580506 1.082236 2.762440 4.173668 6.227984 13 H 4.034243 1.080782 4.063159 3.670838 6.203373 14 H 4.873405 4.062847 1.079314 4.664432 4.889124 15 H 4.927353 2.755814 1.079487 4.498974 5.637703 16 H 2.201185 2.710754 4.662401 2.104597 4.612121 17 H 1.082303 4.448305 5.282700 3.153788 4.307330 18 H 2.149582 5.227176 4.503439 3.796278 3.443646 19 H 3.374789 4.662056 2.680400 3.681313 3.051968 11 12 13 14 15 11 S 0.000000 12 H 4.817796 0.000000 13 H 4.841291 1.803965 0.000000 14 H 3.979398 3.788601 5.142377 0.000000 15 H 4.388579 2.164217 3.784018 1.799053 0.000000 16 H 3.580831 3.790630 2.535667 5.597236 4.963762 17 H 3.896824 5.416785 4.613063 5.926809 5.953490 18 H 3.445559 5.896747 5.858448 4.691228 5.472660 19 H 2.680312 4.967246 5.598536 2.506143 3.759381 16 17 18 19 16 H 0.000000 17 H 2.510269 0.000000 18 H 4.317114 2.547090 0.000000 19 H 4.874290 4.308576 2.465888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922870 0.9660750 0.8687775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6299511925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 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) = -0.151020258704E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794574 -0.003041029 0.001092768 2 6 -0.013848086 -0.001629043 -0.021396150 3 6 -0.000217330 0.000639153 -0.001122788 4 6 0.000016373 0.001142129 -0.001071100 5 6 -0.020085868 0.010422550 -0.020565235 6 6 -0.002855879 0.001599367 0.001428133 7 6 0.000517942 -0.001310586 0.001775254 8 6 0.000213495 0.000388926 0.001733767 9 8 0.019199470 -0.019881444 0.013616866 10 8 0.001247167 -0.004220160 0.002676699 11 16 0.013715589 0.015707768 0.020423352 12 1 0.000402934 -0.000354231 0.000666976 13 1 -0.000229931 -0.000065799 -0.000158020 14 1 -0.000149798 0.000093237 -0.000154835 15 1 0.000311995 -0.000048640 0.000601634 16 1 -0.000520042 0.000302155 -0.000400014 17 1 0.002071566 -0.000074640 0.000629733 18 1 0.001697636 0.000594470 0.001128218 19 1 -0.000692661 -0.000264186 -0.000905261 ------------------------------------------------------------------- Cartesian Forces: Max 0.021396150 RMS 0.007795392 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= -0.0014244953 Current lowest Hessian eigenvalue = 0.0001626358 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004577644 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12218 # 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 -0.522761 -0.407748 1.750843 2 6 0 -0.238224 0.818722 1.010920 3 6 0 1.103083 0.921924 0.373729 4 6 0 1.612692 -0.364619 -0.170433 5 6 0 0.586519 -1.475340 -0.084635 6 6 0 -0.096773 -1.577763 1.221379 7 6 0 2.785822 -0.518817 -0.789104 8 6 0 1.731117 2.092155 0.202401 9 8 0 -0.488435 -0.927348 -1.060386 10 8 0 -2.702523 0.472057 -0.337865 11 16 0 -1.313863 0.404878 -0.723844 12 1 0 3.498397 0.285065 -0.920288 13 1 0 3.125450 -1.456656 -1.205251 14 1 0 1.359305 3.029579 0.587088 15 1 0 2.668455 2.196260 -0.323368 16 1 0 0.869312 -2.423831 -0.569389 17 1 0 -0.327061 -2.552515 1.630103 18 1 0 -1.148122 -0.350877 2.639792 19 1 0 -0.611244 1.744683 1.461960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460368 0.000000 3 C 2.511541 1.488545 0.000000 4 C 2.872860 2.494350 1.486945 0.000000 5 C 2.395670 2.672669 2.494756 1.514626 0.000000 6 C 1.353046 2.409863 2.899413 2.516174 1.477515 7 C 4.172576 3.764831 2.501905 1.335202 2.499629 8 C 3.705017 2.480652 1.339112 2.487723 3.757594 9 O 2.859050 2.720602 2.830092 2.350194 1.551744 10 O 3.144538 2.830577 3.897612 4.398766 3.830702 11 S 2.722183 2.082708 2.704372 3.076217 2.748683 12 H 4.876951 4.239893 2.795998 2.130788 3.503766 13 H 4.811252 4.626344 3.498684 2.133501 2.775301 14 H 4.087996 2.760366 2.133866 3.486922 4.619816 15 H 4.611623 3.482343 2.135478 2.774189 4.227540 16 H 3.374305 3.773349 3.483991 2.225339 1.102086 17 H 2.157058 3.428778 3.961756 3.433870 2.221545 18 H 1.088366 2.202067 3.438457 3.939499 3.419927 19 H 2.173533 1.095439 2.190912 3.472716 3.767645 6 7 8 9 10 6 C 0.000000 7 C 3.670526 0.000000 8 C 4.224665 2.985408 0.000000 9 O 2.404764 3.310777 3.954546 0.000000 10 O 3.663732 5.595300 4.751186 2.717086 0.000000 11 S 3.032501 4.202962 3.602324 1.602940 1.442868 12 H 4.580624 1.082220 2.765734 4.169461 6.231019 13 H 4.035582 1.080771 4.064444 3.655313 6.199803 14 H 4.873406 4.064477 1.079348 4.667503 4.888241 15 H 4.927066 2.757232 1.079756 4.501785 5.640965 16 H 2.203634 2.711155 4.661812 2.079427 4.604104 17 H 1.081771 4.436049 5.277062 3.147370 4.320156 18 H 2.149995 5.221250 4.494363 3.802475 3.458297 19 H 3.370640 4.661629 2.682141 3.676556 3.038486 11 12 13 14 15 11 S 0.000000 12 H 4.817758 0.000000 13 H 4.837826 1.803853 0.000000 14 H 3.969059 3.792131 5.143739 0.000000 15 H 4.385007 2.167437 3.785546 1.799229 0.000000 16 H 3.576549 3.791218 2.535726 5.596178 4.964139 17 H 3.906535 5.402822 4.599997 5.923806 5.944748 18 H 3.451475 5.888016 5.854103 4.682763 5.462095 19 H 2.658288 4.969381 5.596916 2.509865 3.761349 16 17 18 19 16 H 0.000000 17 H 2.507117 0.000000 18 H 4.320419 2.557503 0.000000 19 H 4.867745 4.309866 2.463108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964288 0.9694624 0.8699008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8751218976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 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) = -0.195058938586E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591644 -0.001925201 0.000752877 2 6 -0.013540293 -0.001961856 -0.020448912 3 6 -0.000701122 0.000580668 -0.001577575 4 6 -0.000306865 0.001027356 -0.001100988 5 6 -0.016253876 0.008185276 -0.016533391 6 6 -0.001892267 0.001345685 0.000861154 7 6 0.000499580 -0.001459251 0.002037345 8 6 0.000039910 0.000332505 0.002088694 9 8 0.014116299 -0.017850280 0.009655221 10 8 0.001716565 -0.004835688 0.002754500 11 16 0.013983766 0.016376798 0.020084762 12 1 0.000416817 -0.000388406 0.000708446 13 1 -0.000244472 -0.000082184 -0.000138649 14 1 -0.000183860 0.000091914 -0.000166138 15 1 0.000343048 -0.000067387 0.000727191 16 1 -0.000367936 0.000237298 -0.000288659 17 1 0.002032248 0.000003983 0.000580769 18 1 0.001725241 0.000627641 0.001034216 19 1 -0.000791142 -0.000238871 -0.001030865 ------------------------------------------------------------------- Cartesian Forces: Max 0.020448912 RMS 0.006961138 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 = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005447747 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42512 # 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 -0.523114 -0.409406 1.751270 2 6 0 -0.252268 0.816599 0.989837 3 6 0 1.102008 0.922516 0.371769 4 6 0 1.612183 -0.363623 -0.171626 5 6 0 0.571544 -1.467957 -0.099994 6 6 0 -0.098230 -1.576200 1.222169 7 6 0 2.786325 -0.520461 -0.786768 8 6 0 1.731034 2.092447 0.204857 9 8 0 -0.479452 -0.940585 -1.054355 10 8 0 -2.700959 0.467902 -0.335617 11 16 0 -1.308253 0.411525 -0.716010 12 1 0 3.503769 0.280109 -0.911195 13 1 0 3.122369 -1.457904 -1.206752 14 1 0 1.356683 3.030734 0.585030 15 1 0 2.673081 2.195313 -0.313323 16 1 0 0.865717 -2.421537 -0.572406 17 1 0 -0.302508 -2.553239 1.637910 18 1 0 -1.127317 -0.342874 2.653065 19 1 0 -0.621733 1.741929 1.448318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468409 0.000000 3 C 2.513575 1.492411 0.000000 4 C 2.873868 2.493611 1.486510 0.000000 5 C 2.397079 2.661878 2.493655 1.519083 0.000000 6 C 1.349771 2.408981 2.899540 2.517642 1.486078 7 C 4.172093 3.765249 2.502262 1.334769 2.504927 8 C 3.705650 2.485452 1.338757 2.487598 3.756838 9 O 2.855799 2.705186 2.829486 2.342442 1.514437 10 O 3.141302 2.806155 3.894821 4.395626 3.809507 11 S 2.716218 2.046730 2.693275 3.070204 2.728656 12 H 4.876467 4.243767 2.797702 2.130598 3.508806 13 H 4.810279 4.624558 3.498569 2.132979 2.780597 14 H 4.090026 2.766765 2.134226 3.487043 4.617783 15 H 4.611157 3.486652 2.134861 2.773759 4.228654 16 H 3.372980 3.765105 3.482814 2.225499 1.104095 17 H 2.158133 3.431957 3.956849 3.425622 2.227581 18 H 1.087531 2.208261 3.431533 3.934993 3.425095 19 H 2.174798 1.096789 2.191273 3.471015 3.758264 6 7 8 9 10 6 C 0.000000 7 C 3.670296 0.000000 8 C 4.223755 2.987348 0.000000 9 O 2.394138 3.303545 3.958680 0.000000 10 O 3.657765 5.593808 4.751192 2.726814 0.000000 11 S 3.028489 4.199901 3.593154 1.621601 1.444821 12 H 4.579467 1.082183 2.769969 4.168530 6.234197 13 H 4.035580 1.080792 4.066134 3.641972 6.195059 14 H 4.873044 4.066533 1.079376 4.672296 4.886733 15 H 4.925669 2.759059 1.080066 4.507932 5.644887 16 H 2.205513 2.710862 4.661433 2.057905 4.596315 17 H 1.081284 4.421781 5.269852 3.143287 4.332975 18 H 2.151181 5.213500 4.482710 3.810768 3.473604 19 H 3.366775 4.661424 2.684133 3.671444 3.021382 11 12 13 14 15 11 S 0.000000 12 H 4.817771 0.000000 13 H 4.833839 1.803749 0.000000 14 H 3.956620 3.796657 5.145483 0.000000 15 H 4.381218 2.171521 3.787621 1.799408 0.000000 16 H 3.573935 3.791172 2.534454 5.595352 4.964775 17 H 3.916924 5.386422 4.584937 5.919647 5.933818 18 H 3.457242 5.876990 5.848189 4.672072 5.448383 19 H 2.631653 4.972322 5.595232 2.514043 3.763606 16 17 18 19 16 H 0.000000 17 H 2.503516 0.000000 18 H 4.323967 2.568377 0.000000 19 H 4.861099 4.311185 2.460372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005618 0.9730610 0.8710183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1153538521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 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) = -0.232407957199E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-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 -0.000240103 -0.000789322 0.000205152 2 6 -0.012230313 -0.002052256 -0.018134299 3 6 -0.001295499 0.000507035 -0.002041512 4 6 -0.000650968 0.000831992 -0.001103187 5 6 -0.011064013 0.005183714 -0.011400416 6 6 -0.000723250 0.001139857 0.000497159 7 6 0.000455402 -0.001564402 0.002260208 8 6 -0.000178333 0.000224943 0.002435801 9 8 0.007644306 -0.014528226 0.004906948 10 8 0.002183089 -0.005388340 0.002742637 11 16 0.013367463 0.016261251 0.018213637 12 1 0.000396730 -0.000400565 0.000705451 13 1 -0.000234101 -0.000100265 -0.000088386 14 1 -0.000214679 0.000078712 -0.000156302 15 1 0.000352217 -0.000081572 0.000841915 16 1 -0.000193888 0.000140131 -0.000161648 17 1 0.001828214 0.000105502 0.000517642 18 1 0.001624369 0.000621850 0.000825300 19 1 -0.000826643 -0.000190038 -0.001066101 ------------------------------------------------------------------- Cartesian Forces: Max 0.018213637 RMS 0.005785244 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 = 0.000007797 at pt 33 Maximum DWI gradient std dev = 0.006711737 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72768 # 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 -0.522999 -0.409999 1.750983 2 6 0 -0.267524 0.814056 0.967274 3 6 0 1.099857 0.923149 0.368699 4 6 0 1.611076 -0.362694 -0.173133 5 6 0 0.559768 -1.462773 -0.112419 6 6 0 -0.098385 -1.574487 1.222810 7 6 0 2.786890 -0.522638 -0.783555 8 6 0 1.730614 2.092645 0.208408 9 8 0 -0.474727 -0.953578 -1.051398 10 8 0 -2.698568 0.462140 -0.332825 11 16 0 -1.301732 0.419635 -0.707511 12 1 0 3.509960 0.273951 -0.900212 13 1 0 3.118920 -1.459797 -1.207526 14 1 0 1.352919 3.031914 0.582876 15 1 0 2.678978 2.193994 -0.299140 16 1 0 0.863809 -2.420295 -0.574270 17 1 0 -0.276069 -2.552733 1.646833 18 1 0 -1.104092 -0.333257 2.666055 19 1 0 -0.634725 1.739317 1.431556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475729 0.000000 3 C 2.514290 1.496637 0.000000 4 C 2.873801 2.492871 1.486041 0.000000 5 C 2.398539 2.652188 2.493150 1.522862 0.000000 6 C 1.347329 2.408120 2.898875 2.517808 1.492811 7 C 4.170363 3.765846 2.502813 1.334442 2.508854 8 C 3.704259 2.490627 1.338383 2.487680 3.756968 9 O 2.855022 2.691189 2.831624 2.339031 1.486991 10 O 3.136237 2.779223 3.890077 4.390773 3.790861 11 S 2.709042 2.007501 2.679437 3.063013 2.713444 12 H 4.874565 4.248365 2.800034 2.130663 3.512899 13 H 4.808162 4.622571 3.498504 2.132416 2.783617 14 H 4.090269 2.773534 2.134666 3.487342 4.616789 15 H 4.608302 3.491405 2.134170 2.773616 4.230587 16 H 3.372140 3.757299 3.481885 2.225543 1.105710 17 H 2.159429 3.434697 3.950767 3.416118 2.231951 18 H 1.086699 2.214053 3.422541 3.928611 3.429891 19 H 2.175793 1.098409 2.191933 3.469452 3.750208 6 7 8 9 10 6 C 0.000000 7 C 3.668337 0.000000 8 C 4.221623 2.989886 0.000000 9 O 2.387297 3.300847 3.966121 0.000000 10 O 3.650863 5.591350 4.750698 2.732412 0.000000 11 S 3.025013 4.196485 3.582317 1.639484 1.446841 12 H 4.576473 1.082125 2.775384 4.172220 6.237241 13 H 4.033700 1.080862 4.068428 3.632483 6.188870 14 H 4.871830 4.069183 1.079401 4.679240 4.884342 15 H 4.922553 2.761593 1.080404 4.518734 5.649643 16 H 2.206968 2.709823 4.661605 2.042202 4.588819 17 H 1.080895 4.405654 5.260740 3.142804 4.344769 18 H 2.152917 5.203403 4.467727 3.821041 3.488308 19 H 3.363411 4.661610 2.686217 3.666381 3.000612 11 12 13 14 15 11 S 0.000000 12 H 4.817753 0.000000 13 H 4.829538 1.803673 0.000000 14 H 3.941608 3.802464 5.147792 0.000000 15 H 4.377348 2.176783 3.790634 1.799582 0.000000 16 H 3.573866 3.790424 2.531619 5.595069 4.966105 17 H 3.928091 5.367644 4.568131 5.913873 5.920350 18 H 3.462204 5.863142 5.840166 4.658423 5.430562 19 H 2.600398 4.976229 5.593651 2.518291 3.765989 16 17 18 19 16 H 0.000000 17 H 2.500033 0.000000 18 H 4.327593 2.578858 0.000000 19 H 4.855030 4.312387 2.457612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045093 0.9768728 0.8721334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3382748931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 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) = -0.262028015625E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204772 0.000171275 -0.000405834 2 6 -0.009891360 -0.001745155 -0.014498531 3 6 -0.001817712 0.000422834 -0.002419518 4 6 -0.000965392 0.000555913 -0.001112670 5 6 -0.006255869 0.002378851 -0.006768693 6 6 0.000483609 0.001005305 0.000397617 7 6 0.000393400 -0.001597650 0.002416236 8 6 -0.000401048 0.000087961 0.002722385 9 8 0.001727115 -0.010845391 0.000974999 10 8 0.002520231 -0.005811357 0.002648786 11 16 0.011715366 0.015213967 0.014627788 12 1 0.000337294 -0.000381483 0.000648532 13 1 -0.000190005 -0.000118641 -0.000002056 14 1 -0.000232964 0.000052310 -0.000114344 15 1 0.000324564 -0.000084475 0.000916268 16 1 -0.000059099 0.000045131 -0.000060288 17 1 0.001485229 0.000202450 0.000452458 18 1 0.001379337 0.000567399 0.000533850 19 1 -0.000757468 -0.000119247 -0.000956984 ------------------------------------------------------------------- Cartesian Forces: Max 0.015213967 RMS 0.004570866 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 = 0.000005162 at pt 33 Maximum DWI gradient std dev = 0.007473962 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02979 # 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 -0.522047 -0.409287 1.749651 2 6 0 -0.282693 0.811672 0.944979 3 6 0 1.096362 0.923803 0.364186 4 6 0 1.609095 -0.361994 -0.175189 5 6 0 0.551439 -1.460162 -0.121813 6 6 0 -0.096566 -1.572448 1.223578 7 6 0 2.787512 -0.525501 -0.779128 8 6 0 1.729716 2.092691 0.213485 9 8 0 -0.475171 -0.965955 -1.051527 10 8 0 -2.695148 0.454114 -0.329343 11 16 0 -1.294583 0.429259 -0.699254 12 1 0 3.516581 0.266679 -0.887444 13 1 0 3.115675 -1.462665 -1.206384 14 1 0 1.347787 3.032858 0.581436 15 1 0 2.686044 2.192474 -0.279932 16 1 0 0.863221 -2.420366 -0.575247 17 1 0 -0.249238 -2.550449 1.657109 18 1 0 -1.080181 -0.322350 2.677102 19 1 0 -0.648949 1.737354 1.413432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481731 0.000000 3 C 2.513143 1.500562 0.000000 4 C 2.872109 2.492214 1.485630 0.000000 5 C 2.399810 2.644816 2.493276 1.525600 0.000000 6 C 1.345633 2.407548 2.897051 2.516153 1.497531 7 C 4.166702 3.766528 2.503525 1.334220 2.511111 8 C 3.700018 2.495171 1.337963 2.488192 3.758128 9 O 2.856339 2.680120 2.836397 2.340278 1.470556 10 O 3.128904 2.751669 3.882929 4.383640 3.774632 11 S 2.701315 1.968162 2.663100 3.054844 2.703913 12 H 4.870494 4.253149 2.802829 2.130972 3.515713 13 H 4.804245 4.620593 3.498506 2.131812 2.784171 14 H 4.087709 2.779262 2.135070 3.487949 4.616921 15 H 4.602196 3.495771 2.133424 2.774184 4.233590 16 H 3.371729 3.751036 3.481430 2.225593 1.106708 17 H 2.160454 3.436874 3.943693 3.405885 2.234810 18 H 1.085927 2.218612 3.411717 3.920374 3.433762 19 H 2.176514 1.100218 2.192919 3.468392 3.744598 6 7 8 9 10 6 C 0.000000 7 C 3.663993 0.000000 8 C 4.217681 2.993183 0.000000 9 O 2.384802 3.303528 3.977072 0.000000 10 O 3.642958 5.587621 4.749633 2.732480 0.000000 11 S 3.023137 4.193024 3.570222 1.655946 1.448804 12 H 4.570956 1.082046 2.781951 4.180956 6.239566 13 H 4.029301 1.080979 4.071544 3.628343 6.181336 14 H 4.869019 4.072574 1.079431 4.688310 4.881062 15 H 4.917123 2.765299 1.080732 4.534789 5.655224 16 H 2.208151 2.708316 4.662681 2.033088 4.580949 17 H 1.080622 4.388339 5.249672 3.146169 4.353833 18 H 2.154756 5.190939 4.449421 3.831832 3.499960 19 H 3.360946 4.662306 2.687784 3.662527 2.978405 11 12 13 14 15 11 S 0.000000 12 H 4.817587 0.000000 13 H 4.825654 1.803630 0.000000 14 H 3.924413 3.809596 5.150870 0.000000 15 H 4.373803 2.183471 3.795120 1.799759 0.000000 16 H 3.576571 3.789195 2.527661 5.595567 4.968720 17 H 3.940032 5.347182 4.550330 5.906003 5.904517 18 H 3.465640 5.846637 5.829836 4.641579 5.408588 19 H 2.567372 4.980819 5.592491 2.521409 3.767864 16 17 18 19 16 H 0.000000 17 H 2.497579 0.000000 18 H 4.330849 2.587523 0.000000 19 H 4.850581 4.313282 2.454628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079483 0.9808115 0.8732690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5345728701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 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) = -0.284526570338E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639627 0.000788729 -0.000825485 2 6 -0.006846734 -0.001019135 -0.010021892 3 6 -0.001978666 0.000336678 -0.002550400 4 6 -0.001205735 0.000258192 -0.001189435 5 6 -0.003324634 0.000644150 -0.003889708 6 6 0.001448715 0.000953785 0.000430057 7 6 0.000315461 -0.001553818 0.002478103 8 6 -0.000532861 -0.000019510 0.002860348 9 8 -0.001952614 -0.007676666 -0.000859559 10 8 0.002605476 -0.006018431 0.002440868 11 16 0.009136945 0.013156153 0.009686805 12 1 0.000249937 -0.000331020 0.000553514 13 1 -0.000116091 -0.000135177 0.000107398 14 1 -0.000224061 0.000016958 -0.000032106 15 1 0.000250700 -0.000067111 0.000906818 16 1 -0.000017945 -0.000012991 -0.000026260 17 1 0.001097459 0.000257044 0.000378421 18 1 0.001026169 0.000462099 0.000252575 19 1 -0.000571149 -0.000039929 -0.000700061 ------------------------------------------------------------------- Cartesian Forces: Max 0.013156153 RMS 0.003449705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007826555 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33180 # 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 -0.519832 -0.407180 1.747328 2 6 0 -0.295803 0.810462 0.925544 3 6 0 1.091800 0.924459 0.358179 4 6 0 1.605891 -0.361664 -0.178294 5 6 0 0.544996 -1.459455 -0.129558 6 6 0 -0.092274 -1.569796 1.224614 7 6 0 2.788195 -0.529264 -0.773065 8 6 0 1.728401 2.092641 0.220521 9 8 0 -0.480483 -0.977672 -1.053344 10 8 0 -2.690629 0.442984 -0.325106 11 16 0 -1.287419 0.440134 -0.692730 12 1 0 3.523112 0.258497 -0.872852 13 1 0 3.113566 -1.466958 -1.201644 14 1 0 1.341549 3.033161 0.582512 15 1 0 2.693675 2.191412 -0.255942 16 1 0 0.862272 -2.421442 -0.576577 17 1 0 -0.223021 -2.546151 1.668455 18 1 0 -1.057830 -0.311105 2.684970 19 1 0 -0.661734 1.736716 1.397262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485992 0.000000 3 C 2.510050 1.503442 0.000000 4 C 2.868587 2.491742 1.485330 0.000000 5 C 2.400801 2.640589 2.493978 1.527422 0.000000 6 C 1.344511 2.407592 2.893794 2.512270 1.500690 7 C 4.160568 3.767118 2.504152 1.334048 2.512229 8 C 3.692533 2.497687 1.337483 2.489513 3.760371 9 O 2.858456 2.673486 2.842986 2.344810 1.461883 10 O 3.119315 2.726602 3.873688 4.373682 3.758561 11 S 2.694627 1.933715 2.645687 3.046108 2.698768 12 H 4.863524 4.257113 2.805392 2.131372 3.517530 13 H 4.798035 4.619022 3.498494 2.131197 2.783338 14 H 4.081358 2.781902 2.135258 3.489060 4.617915 15 H 4.592646 3.498558 2.132679 2.776238 4.238115 16 H 3.371646 3.747361 3.481595 2.225823 1.107208 17 H 2.160906 3.438614 3.935824 3.395201 2.236875 18 H 1.085286 2.221302 3.400218 3.911042 3.436471 19 H 2.176919 1.101984 2.194160 3.468098 3.742044 6 7 8 9 10 6 C 0.000000 7 C 3.656573 0.000000 8 C 4.211473 2.997459 0.000000 9 O 2.385458 3.311175 3.991080 0.000000 10 O 3.633781 5.582422 4.748358 2.726415 0.000000 11 S 3.023971 4.190085 3.558086 1.670738 1.450570 12 H 4.562131 1.081956 2.789362 4.193980 6.240564 13 H 4.021780 1.081118 4.075780 3.630231 6.172914 14 H 4.863677 4.076916 1.079476 4.699214 4.877627 15 H 4.909200 2.770997 1.080984 4.555680 5.661494 16 H 2.209242 2.707051 4.665029 2.028490 4.570698 17 H 1.080444 4.369929 5.236693 3.151920 4.358704 18 H 2.156210 5.176631 4.428836 3.840916 3.506458 19 H 3.359630 4.663367 2.687778 3.661451 2.959174 11 12 13 14 15 11 S 0.000000 12 H 4.817328 0.000000 13 H 4.823346 1.803615 0.000000 14 H 3.906597 3.817861 5.155029 0.000000 15 H 4.371141 2.191964 3.801885 1.799942 0.000000 16 H 3.580962 3.788129 2.523901 5.596954 4.973456 17 H 3.952978 5.325205 4.531549 5.895411 5.886843 18 H 3.467842 5.828171 5.817414 4.621846 5.383804 19 H 2.537848 4.985127 5.592024 2.521454 3.768103 16 17 18 19 16 H 0.000000 17 H 2.496714 0.000000 18 H 4.333359 2.593384 0.000000 19 H 4.848600 4.313811 2.451256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105529 0.9847393 0.8744673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7062860173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 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) = -0.300942261889E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964666 0.001028746 -0.000854485 2 6 -0.003813658 -0.000143657 -0.005699926 3 6 -0.001608998 0.000281071 -0.002291475 4 6 -0.001312247 0.000050585 -0.001336393 5 6 -0.002101669 -0.000001289 -0.002519405 6 6 0.001913146 0.000948471 0.000393731 7 6 0.000235440 -0.001457582 0.002418552 8 6 -0.000453380 -0.000043387 0.002769816 9 8 -0.003458033 -0.005132895 -0.000942206 10 8 0.002395513 -0.005921434 0.002051731 11 16 0.006097232 0.010269064 0.004574868 12 1 0.000162118 -0.000266315 0.000454549 13 1 -0.000036147 -0.000145874 0.000205539 14 1 -0.000175613 -0.000016674 0.000084604 15 1 0.000145246 -0.000026773 0.000780690 16 1 -0.000053913 -0.000028795 -0.000051084 17 1 0.000761788 0.000259668 0.000278670 18 1 0.000664105 0.000323431 0.000072379 19 1 -0.000325594 0.000023640 -0.000390155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010269064 RMS 0.002452828 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 = 0.000002017 at pt 33 Maximum DWI gradient std dev = 0.009032987 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63354 # 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 -0.515934 -0.403754 1.744700 2 6 0 -0.304951 0.811337 0.911241 3 6 0 1.087272 0.925207 0.351286 4 6 0 1.601257 -0.361610 -0.183099 5 6 0 0.538619 -1.459447 -0.137090 6 6 0 -0.085622 -1.566219 1.225703 7 6 0 2.789019 -0.534215 -0.765002 8 6 0 1.727310 2.092732 0.229726 9 8 0 -0.490051 -0.988231 -1.055160 10 8 0 -2.685275 0.427981 -0.320385 11 16 0 -1.281164 0.451462 -0.689419 12 1 0 3.529359 0.249428 -0.855990 13 1 0 3.113438 -1.473164 -1.191862 14 1 0 1.335657 3.032399 0.588996 15 1 0 2.700836 2.191977 -0.229730 16 1 0 0.858871 -2.422723 -0.579837 17 1 0 -0.197940 -2.540089 1.679621 18 1 0 -1.038459 -0.300893 2.689827 19 1 0 -0.670256 1.737930 1.385985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488493 0.000000 3 C 2.505596 1.504925 0.000000 4 C 2.863683 2.491387 1.485142 0.000000 5 C 2.401605 2.639520 2.495217 1.528582 0.000000 6 C 1.343820 2.408270 2.889202 2.506265 1.502758 7 C 4.151908 3.767353 2.504387 1.333861 2.512893 8 C 3.682354 2.497303 1.336989 2.492009 3.763711 9 O 2.860331 2.671972 2.850840 2.350896 1.457071 10 O 3.108440 2.707362 3.863999 4.360809 3.740250 11 S 2.691078 1.909086 2.630017 3.037399 2.695969 12 H 4.853312 4.259199 2.806775 2.131603 3.518750 13 H 4.789507 4.618156 3.498405 2.130692 2.782521 14 H 4.070772 2.780028 2.135055 3.490841 4.619432 15 H 4.580808 3.498962 2.132105 2.780657 4.244604 16 H 3.371913 3.746590 3.482498 2.226370 1.107469 17 H 2.160852 3.440045 3.927406 3.384170 2.238470 18 H 1.084840 2.222264 3.389812 3.901985 3.438151 19 H 2.176993 1.103361 2.195456 3.468409 3.742239 6 7 8 9 10 6 C 0.000000 7 C 3.645751 0.000000 8 C 4.203167 3.002925 0.000000 9 O 2.387460 3.323045 4.007488 0.000000 10 O 3.622902 5.575966 4.748150 2.713772 0.000000 11 S 3.027878 4.188515 3.548170 1.682956 1.451987 12 H 4.549518 1.081886 2.797129 4.210360 6.240227 13 H 4.010893 1.081242 4.081406 3.638541 6.164325 14 H 4.855174 4.082439 1.079556 4.711892 4.876254 15 H 4.899660 2.779643 1.081065 4.580046 5.668341 16 H 2.210349 2.706700 4.668931 2.025658 4.555744 17 H 1.080314 4.349901 5.222242 3.157945 4.358474 18 H 2.156991 5.161383 4.408063 3.846831 3.507796 19 H 3.359298 4.664330 2.685358 3.663825 2.947535 11 12 13 14 15 11 S 0.000000 12 H 4.817644 0.000000 13 H 4.823812 1.803642 0.000000 14 H 3.891443 3.826910 5.160626 0.000000 15 H 4.370014 2.202760 3.811719 1.800093 0.000000 16 H 3.585066 3.787897 2.521767 5.599273 4.981051 17 H 3.966749 5.301273 4.510983 5.881667 5.868643 18 H 3.470482 5.808669 5.803445 4.600082 5.359154 19 H 2.517043 4.987871 5.592205 2.516849 3.765761 16 17 18 19 16 H 0.000000 17 H 2.497153 0.000000 18 H 4.335058 2.596341 0.000000 19 H 4.849094 4.314017 2.447933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121151 0.9883012 0.8756590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8507630271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 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) = -0.312558917611E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-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 0.001127583 0.000995700 -0.000564200 2 6 -0.001604802 0.000449908 -0.002672714 3 6 -0.000894735 0.000298709 -0.001699316 4 6 -0.001192344 0.000005980 -0.001423820 5 6 -0.001618883 -0.000009315 -0.001821835 6 6 0.001812791 0.000917086 0.000234054 7 6 0.000180468 -0.001327354 0.002213263 8 6 -0.000130123 -0.000005614 0.002448170 9 8 -0.003668279 -0.003050800 -0.000449661 10 8 0.001921513 -0.005443051 0.001477233 11 16 0.003305319 0.007088811 0.000947471 12 1 0.000100783 -0.000212838 0.000372675 13 1 0.000014620 -0.000143389 0.000252953 14 1 -0.000091694 -0.000036256 0.000198634 15 1 0.000061516 0.000017277 0.000559253 16 1 -0.000099852 -0.000015968 -0.000084216 17 1 0.000504602 0.000222219 0.000165635 18 1 0.000398221 0.000196815 0.000012940 19 1 -0.000126703 0.000052083 -0.000166519 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088811 RMS 0.001697952 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 = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009986710 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 3.93472 # 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 -0.510253 -0.399276 1.742702 2 6 0 -0.309647 0.814185 0.902088 3 6 0 1.084252 0.926355 0.344735 4 6 0 1.595739 -0.361386 -0.189593 5 6 0 0.531647 -1.458858 -0.144842 6 6 0 -0.077863 -1.561697 1.226330 7 6 0 2.790179 -0.540415 -0.755190 8 6 0 1.727810 2.093158 0.240604 9 8 0 -0.502645 -0.996405 -1.056205 10 8 0 -2.680053 0.409490 -0.315990 11 16 0 -1.276848 0.461775 -0.689350 12 1 0 3.535807 0.239196 -0.836830 13 1 0 3.115032 -1.481339 -1.177565 14 1 0 1.332981 3.030554 0.602727 15 1 0 2.707069 2.194554 -0.205763 16 1 0 0.852387 -2.423121 -0.585550 17 1 0 -0.175445 -2.533084 1.688616 18 1 0 -1.021498 -0.292321 2.693237 19 1 0 -0.673907 1.740828 1.379367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489753 0.000000 3 C 2.500810 1.505383 0.000000 4 C 2.858391 2.490830 1.485060 0.000000 5 C 2.402309 2.640183 2.496858 1.529294 0.000000 6 C 1.343437 2.409082 2.884116 2.499305 1.504057 7 C 4.141525 3.767019 2.504283 1.333655 2.513370 8 C 3.671165 2.494908 1.336578 2.495456 3.767784 9 O 2.861904 2.674022 2.859699 2.357431 1.454030 10 O 3.098443 2.695610 3.856643 4.346565 3.719548 11 S 2.691460 1.895349 2.619153 3.029705 2.693692 12 H 4.840684 4.259339 2.806850 2.131544 3.519548 13 H 4.779279 4.617664 3.498350 2.130407 2.782248 14 H 4.057190 2.774912 2.134498 3.493147 4.621236 15 H 4.568985 3.497618 2.131880 2.787139 4.252481 16 H 3.372461 3.747471 3.483989 2.227129 1.107656 17 H 2.160592 3.441054 3.919256 3.373579 2.239533 18 H 1.084587 2.222454 3.381540 3.894279 3.439151 19 H 2.176888 1.104150 2.196577 3.468751 3.743603 6 7 8 9 10 6 C 0.000000 7 C 3.632506 0.000000 8 C 4.194053 3.009309 0.000000 9 O 2.389552 3.337847 4.025176 0.000000 10 O 3.610502 5.569439 4.751188 2.695472 0.000000 11 S 3.033453 4.189204 3.543190 1.691231 1.452968 12 H 4.534143 1.081860 2.804798 4.228939 6.239967 13 H 3.997467 1.081327 4.088107 3.652051 6.156343 14 H 4.844392 4.088910 1.079692 4.726307 4.880416 15 H 4.890415 2.790848 1.080959 4.605186 5.676239 16 H 2.211408 2.707101 4.673936 2.023152 4.535910 17 H 1.080196 4.328723 5.207806 3.162670 4.353189 18 H 2.157216 5.146074 4.389147 3.850098 3.506963 19 H 3.359369 4.664792 2.681261 3.667940 2.944710 11 12 13 14 15 11 S 0.000000 12 H 4.820056 0.000000 13 H 4.827283 1.803716 0.000000 14 H 3.883208 3.836202 5.167429 0.000000 15 H 4.371268 2.215508 3.824006 1.800186 0.000000 16 H 3.587066 3.788379 2.521309 5.602281 4.990692 17 H 3.979572 5.276060 4.488697 5.865882 5.852189 18 H 3.475020 5.789034 5.788588 4.577696 5.337692 19 H 2.505814 4.988799 5.592523 2.508817 3.761582 16 17 18 19 16 H 0.000000 17 H 2.498072 0.000000 18 H 4.336150 2.597324 0.000000 19 H 4.850664 4.313980 2.445561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130220 0.9909299 0.8765733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9584192422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320879880902E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.42D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 0.001122550 0.000871220 -0.000258789 2 6 -0.000499516 0.000614994 -0.001256531 3 6 -0.000274297 0.000364311 -0.001094167 4 6 -0.000855118 0.000074265 -0.001300796 5 6 -0.001279486 0.000187483 -0.001361362 6 6 0.001363304 0.000824621 0.000032174 7 6 0.000150372 -0.001160941 0.001889448 8 6 0.000287710 0.000010049 0.002008664 9 8 -0.003143324 -0.001543741 -0.000153803 10 8 0.001287424 -0.004630842 0.000882540 11 16 0.001266366 0.004359145 -0.000449155 12 1 0.000070033 -0.000181991 0.000305163 13 1 0.000020770 -0.000125397 0.000239637 14 1 -0.000001351 -0.000043722 0.000247563 15 1 0.000045746 0.000032383 0.000345788 16 1 -0.000110249 0.000006305 -0.000091235 17 1 0.000316333 0.000164289 0.000075858 18 1 0.000262391 0.000123371 0.000014102 19 1 -0.000029658 0.000054199 -0.000075101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630842 RMS 0.001191074 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010280279 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23633 # 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 -0.503055 -0.393859 1.741481 2 6 0 -0.311297 0.818272 0.895597 3 6 0 1.083227 0.928233 0.339057 4 6 0 1.590387 -0.360565 -0.196860 5 6 0 0.524405 -1.456951 -0.152790 6 6 0 -0.070518 -1.556381 1.226008 7 6 0 2.791858 -0.547707 -0.744194 8 6 0 1.731250 2.093679 0.252487 9 8 0 -0.516168 -1.001633 -1.056993 10 8 0 -2.676243 0.388638 -0.312505 11 16 0 -1.275088 0.470094 -0.690778 12 1 0 3.543341 0.227248 -0.815850 13 1 0 3.116996 -1.491163 -1.160806 14 1 0 1.335817 3.028115 0.622005 15 1 0 2.714005 2.197453 -0.185215 16 1 0 0.844125 -2.422010 -0.592924 17 1 0 -0.156729 -2.525789 1.694421 18 1 0 -1.004625 -0.284254 2.696692 19 1 0 -0.674516 1.744960 1.374425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490487 0.000000 3 C 2.496199 1.505498 0.000000 4 C 2.853205 2.489884 1.485065 0.000000 5 C 2.402935 2.640862 2.498659 1.529812 0.000000 6 C 1.343227 2.409590 2.879430 2.492617 1.504960 7 C 4.130219 3.766217 2.504247 1.333465 2.513529 8 C 3.660201 2.492439 1.336298 2.499013 3.771962 9 O 2.863741 2.677057 2.869042 2.363973 1.451788 10 O 3.090939 2.690179 3.853480 4.333453 3.698088 11 S 2.694129 1.888573 2.613829 3.024053 2.690930 12 H 4.826908 4.258709 2.806663 2.131361 3.519965 13 H 4.767821 4.616869 3.498469 2.130253 2.781869 14 H 4.042844 2.769701 2.133862 3.495497 4.623258 15 H 4.558128 3.496104 2.131952 2.793941 4.260289 16 H 3.373090 3.748350 3.485669 2.227854 1.107826 17 H 2.160389 3.441621 3.912131 3.364158 2.240211 18 H 1.084442 2.222658 3.374565 3.887487 3.439869 19 H 2.176850 1.104515 2.197428 3.468712 3.744600 6 7 8 9 10 6 C 0.000000 7 C 3.618331 0.000000 8 C 4.185338 3.015822 0.000000 9 O 2.391326 3.353644 4.043090 0.000000 10 O 3.597211 5.564462 4.759452 2.674517 0.000000 11 S 3.038365 4.192711 3.544552 1.695893 1.453603 12 H 4.517798 1.081858 2.812220 4.248283 6.242006 13 H 3.982635 1.081383 4.094970 3.667465 6.149381 14 H 4.833240 4.095493 1.079853 4.742125 4.892523 15 H 4.882253 2.802574 1.080814 4.629056 5.687072 16 H 2.212329 2.707316 4.679013 2.020700 4.513466 17 H 1.080090 4.307415 5.194528 3.165837 4.343914 18 H 2.157261 5.130535 4.371924 3.852709 3.507471 19 H 3.359419 4.664828 2.677324 3.671599 2.948262 11 12 13 14 15 11 S 0.000000 12 H 4.826166 0.000000 13 H 4.832997 1.803802 0.000000 14 H 3.883774 3.845186 5.174446 0.000000 15 H 4.376325 2.228723 3.836674 1.800279 0.000000 16 H 3.586768 3.788672 2.520895 5.605505 5.000212 17 H 3.989388 5.250828 4.465428 5.850096 5.838078 18 H 3.480969 5.769193 5.772753 4.555632 5.319066 19 H 2.500207 4.989096 5.592446 2.500813 3.757566 16 17 18 19 16 H 0.000000 17 H 2.498885 0.000000 18 H 4.336986 2.597682 0.000000 19 H 4.851842 4.313908 2.444396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142832 0.9922837 0.8768905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0280508213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 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) = -0.326940012981E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000980600 0.000757873 -0.000117307 2 6 -0.000087952 0.000577960 -0.000746427 3 6 0.000064549 0.000405804 -0.000693504 4 6 -0.000460035 0.000133894 -0.001003604 5 6 -0.000924771 0.000317350 -0.001007886 6 6 0.000868572 0.000703441 -0.000129338 7 6 0.000124530 -0.000955067 0.001519089 8 6 0.000615994 -0.000046570 0.001565125 9 8 -0.002237130 -0.000619369 -0.000146628 10 8 0.000655246 -0.003666029 0.000469561 11 16 -0.000081065 0.002411882 -0.000487527 12 1 0.000049056 -0.000161087 0.000240628 13 1 0.000006901 -0.000100642 0.000194512 14 1 0.000064738 -0.000048824 0.000217319 15 1 0.000063865 0.000012747 0.000218952 16 1 -0.000089490 0.000021112 -0.000076259 17 1 0.000185114 0.000113143 0.000022002 18 1 0.000199169 0.000091362 0.000013146 19 1 0.000002108 0.000051021 -0.000051854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666029 RMS 0.000833045 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012479415 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53838 # 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 -0.494946 -0.387334 1.740400 2 6 0 -0.311361 0.823335 0.889595 3 6 0 1.083873 0.930848 0.333971 4 6 0 1.586078 -0.359176 -0.203811 5 6 0 0.517605 -1.453771 -0.160791 6 6 0 -0.064467 -1.550278 1.224469 7 6 0 2.794206 -0.555822 -0.732464 8 6 0 1.738401 2.093642 0.264975 9 8 0 -0.528305 -1.003893 -1.058541 10 8 0 -2.674865 0.366418 -0.309584 11 16 0 -1.276347 0.476139 -0.692103 12 1 0 3.552232 0.213593 -0.794010 13 1 0 3.118585 -1.502222 -1.143065 14 1 0 1.344827 3.025494 0.643238 15 1 0 2.724050 2.198115 -0.165765 16 1 0 0.835747 -2.419564 -0.600846 17 1 0 -0.142254 -2.518200 1.697217 18 1 0 -0.986876 -0.275391 2.700212 19 1 0 -0.673547 1.750356 1.368922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491071 0.000000 3 C 2.491650 1.505641 0.000000 4 C 2.848054 2.488804 1.485120 0.000000 5 C 2.403554 2.641156 2.500371 1.530236 0.000000 6 C 1.343107 2.409800 2.875355 2.486567 1.505679 7 C 4.118490 3.765328 2.504538 1.333310 2.513171 8 C 3.649652 2.491055 1.336135 2.501855 3.775679 9 O 2.866239 2.679750 2.877748 2.369988 1.449923 10 O 3.085874 2.689415 3.854978 4.323576 3.677920 11 S 2.696895 1.885076 2.613471 3.021533 2.687957 12 H 4.812900 4.258364 2.807061 2.131234 3.519947 13 H 4.755518 4.615674 3.498788 2.130100 2.780702 14 H 4.029383 2.766434 2.133374 3.497383 4.625427 15 H 4.547521 3.495358 2.132107 2.799315 4.266696 16 H 3.373742 3.748822 3.487222 2.228415 1.107980 17 H 2.160288 3.441904 3.906118 3.355953 2.240673 18 H 1.084327 2.223028 3.367805 3.880782 3.440550 19 H 2.177065 1.104673 2.198009 3.468361 3.745037 6 7 8 9 10 6 C 0.000000 7 C 3.604240 0.000000 8 C 4.177214 3.021467 0.000000 9 O 2.392869 3.368408 4.060095 0.000000 10 O 3.583465 5.562381 4.773922 2.654507 0.000000 11 S 3.041097 4.199521 3.552608 1.698334 1.454032 12 H 4.501780 1.081846 2.818868 4.266502 6.247780 13 H 3.967285 1.081428 4.100941 3.681750 6.144148 14 H 4.823032 4.101107 1.079969 4.758218 4.912889 15 H 4.874324 2.812514 1.080720 4.650561 5.702989 16 H 2.213102 2.706736 4.683317 2.018477 4.491206 17 H 1.080006 4.286848 5.182399 3.168022 4.331557 18 H 2.157312 5.114536 4.355437 3.856064 3.510000 19 H 3.359469 4.664718 2.674704 3.674175 2.956001 11 12 13 14 15 11 S 0.000000 12 H 4.836786 0.000000 13 H 4.840734 1.803860 0.000000 14 H 3.892672 3.852935 5.180473 0.000000 15 H 4.386959 2.240291 3.847501 1.800361 0.000000 16 H 3.585299 3.788155 2.519298 5.608526 5.007788 17 H 3.995132 5.226675 4.442125 5.835651 5.824948 18 H 3.486602 5.749104 5.755927 4.534735 5.301229 19 H 2.496963 4.989702 5.591923 2.495281 3.754920 16 17 18 19 16 H 0.000000 17 H 2.499462 0.000000 18 H 4.337790 2.597995 0.000000 19 H 4.852442 4.314003 2.444209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168420 0.9922236 0.8763680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0621715446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000586 -0.000002 0.000755 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331314425738E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 0.000739002 0.000652534 -0.000107897 2 6 0.000032582 0.000500530 -0.000556735 3 6 0.000208250 0.000389142 -0.000461750 4 6 -0.000131811 0.000127572 -0.000674007 5 6 -0.000583031 0.000328956 -0.000708795 6 6 0.000477451 0.000585404 -0.000207571 7 6 0.000105236 -0.000726290 0.001156990 8 6 0.000760835 -0.000157998 0.001162834 9 8 -0.001296753 -0.000079432 -0.000256498 10 8 0.000187778 -0.002727905 0.000320784 11 16 -0.000891264 0.001162412 -0.000196904 12 1 0.000027605 -0.000135213 0.000177142 13 1 -0.000002302 -0.000074118 0.000146384 14 1 0.000093092 -0.000048373 0.000154348 15 1 0.000075249 -0.000019409 0.000157181 16 1 -0.000060687 0.000023759 -0.000054570 17 1 0.000098258 0.000077658 -0.000002843 18 1 0.000149440 0.000073559 -0.000000935 19 1 0.000011072 0.000047211 -0.000047158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727905 RMS 0.000585712 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017190638 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84025 # 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 -0.487199 -0.379653 1.738634 2 6 0 -0.310710 0.829294 0.882956 3 6 0 1.085785 0.933752 0.329220 4 6 0 1.583466 -0.357682 -0.209580 5 6 0 0.511977 -1.449781 -0.168384 6 6 0 -0.060246 -1.543422 1.221792 7 6 0 2.797394 -0.564224 -0.720567 8 6 0 1.749068 2.092375 0.277531 9 8 0 -0.537038 -1.003029 -1.061644 10 8 0 -2.676143 0.343885 -0.305810 11 16 0 -1.280823 0.479882 -0.692787 12 1 0 3.561965 0.199326 -0.772817 13 1 0 3.120207 -1.513731 -1.125285 14 1 0 1.359147 3.022721 0.663328 15 1 0 2.738136 2.194873 -0.145715 16 1 0 0.828242 -2.416396 -0.608284 17 1 0 -0.132355 -2.510149 1.697741 18 1 0 -0.970025 -0.265248 2.702642 19 1 0 -0.671582 1.757144 1.361808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491605 0.000000 3 C 2.487118 1.505899 0.000000 4 C 2.843180 2.488061 1.485192 0.000000 5 C 2.404214 2.641271 2.501619 1.530512 0.000000 6 C 1.343046 2.409839 2.871665 2.481249 1.506252 7 C 4.107346 3.764769 2.505113 1.333187 2.512419 8 C 3.639592 2.490903 1.336048 2.503494 3.778373 9 O 2.869258 2.681436 2.884299 2.374663 1.448425 10 O 3.081353 2.691479 3.860480 4.318070 3.660633 11 S 2.698230 1.883129 2.617505 3.023104 2.685653 12 H 4.799826 4.258645 2.808084 2.131186 3.519563 13 H 4.743578 4.614541 3.499233 2.129915 2.778958 14 H 4.017639 2.765462 2.133107 3.498487 4.627387 15 H 4.536710 3.495487 2.132195 2.802299 4.270808 16 H 3.374423 3.749068 3.488372 2.228819 1.108098 17 H 2.160232 3.442029 3.900919 3.348886 2.240975 18 H 1.084214 2.223505 3.361113 3.874261 3.441255 19 H 2.177590 1.104733 2.198307 3.467996 3.745220 6 7 8 9 10 6 C 0.000000 7 C 3.591337 0.000000 8 C 4.169444 3.025344 0.000000 9 O 2.394459 3.380432 4.074456 0.000000 10 O 3.569091 5.563838 4.793745 2.638415 0.000000 11 S 3.041247 4.209844 3.566776 1.699499 1.454360 12 H 4.487321 1.081807 2.823732 4.281461 6.257235 13 H 3.952838 1.081466 4.105109 3.693278 6.141657 14 H 4.814169 4.104862 1.080009 4.772599 4.939529 15 H 4.865785 2.818968 1.080694 4.668219 5.724177 16 H 2.213747 2.705682 4.686322 2.016713 4.471170 17 H 1.079949 4.268287 5.171071 3.170077 4.316317 18 H 2.157393 5.099137 4.339702 3.860265 3.511789 19 H 3.359625 4.664637 2.673496 3.675565 2.965892 11 12 13 14 15 11 S 0.000000 12 H 4.851568 0.000000 13 H 4.850836 1.803871 0.000000 14 H 3.908262 3.858300 5.184579 0.000000 15 H 4.403693 2.248145 3.854774 1.800415 0.000000 16 H 3.583815 3.787125 2.516981 5.610958 5.012531 17 H 3.996735 5.205086 4.420575 5.822992 5.811651 18 H 3.490093 5.730059 5.739488 4.516036 5.283539 19 H 2.494781 4.990625 5.591236 2.492673 3.753719 16 17 18 19 16 H 0.000000 17 H 2.499858 0.000000 18 H 4.338598 2.598287 0.000000 19 H 4.852750 4.314327 2.444785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212632 0.9907847 0.8749689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0682268956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 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) = -0.334455613259E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000455492 0.000540115 -0.000147280 2 6 0.000053246 0.000412535 -0.000464497 3 6 0.000255252 0.000329144 -0.000315591 4 6 0.000074280 0.000077501 -0.000403548 5 6 -0.000319494 0.000277618 -0.000463481 6 6 0.000205015 0.000473360 -0.000210977 7 6 0.000101116 -0.000512310 0.000837326 8 6 0.000721695 -0.000254977 0.000819986 9 8 -0.000578325 0.000215098 -0.000349198 10 8 -0.000032327 -0.001944643 0.000382452 11 16 -0.001215836 0.000448740 -0.000024727 12 1 0.000012352 -0.000102292 0.000121881 13 1 -0.000002843 -0.000049209 0.000105482 14 1 0.000090213 -0.000041998 0.000098000 15 1 0.000065129 -0.000042298 0.000120254 16 1 -0.000038327 0.000019582 -0.000035101 17 1 0.000043751 0.000053851 -0.000009684 18 1 0.000096688 0.000059061 -0.000015527 19 1 0.000012923 0.000041124 -0.000045769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944643 RMS 0.000429394 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022954995 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 = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14192 # 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 -0.481397 -0.371127 1.735611 2 6 0 -0.309795 0.835857 0.875314 3 6 0 1.088605 0.936373 0.324823 4 6 0 1.582763 -0.356592 -0.213709 5 6 0 0.507815 -1.445499 -0.175067 6 6 0 -0.058343 -1.536073 1.218266 7 6 0 2.801446 -0.572288 -0.709129 8 6 0 1.761886 2.089767 0.289371 9 8 0 -0.541488 -0.999206 -1.066576 10 8 0 -2.679064 0.321977 -0.299276 11 16 0 -1.287840 0.481624 -0.693106 12 1 0 3.571801 0.185849 -0.753517 13 1 0 3.122512 -1.524729 -1.108359 14 1 0 1.376436 3.019740 0.680484 15 1 0 2.754984 2.188025 -0.125412 16 1 0 0.821864 -2.413132 -0.614488 17 1 0 -0.127383 -2.501745 1.696738 18 1 0 -0.957051 -0.254063 2.702733 19 1 0 -0.668967 1.765096 1.352795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492102 0.000000 3 C 2.482899 1.506208 0.000000 4 C 2.839158 2.487907 1.485250 0.000000 5 C 2.404893 2.641282 2.502104 1.530597 0.000000 6 C 1.343027 2.409750 2.868226 2.476884 1.506690 7 C 4.098083 3.764725 2.505782 1.333099 2.511666 8 C 3.630417 2.491481 1.335995 2.503966 3.779749 9 O 2.872342 2.681804 2.887847 2.377558 1.447412 10 O 3.074231 2.693913 3.868114 4.316358 3.646312 11 S 2.697443 1.882019 2.624970 3.028662 2.684501 12 H 4.788987 4.259388 2.809336 2.131175 3.519079 13 H 4.733617 4.613898 3.499688 2.129735 2.777401 14 H 4.007844 2.765985 2.133016 3.498823 4.628696 15 H 4.526238 3.496094 2.132173 2.803029 4.272555 16 H 3.375091 3.749145 3.488931 2.229114 1.108165 17 H 2.160179 3.442034 3.896336 3.343066 2.241157 18 H 1.084101 2.224034 3.355041 3.868695 3.441959 19 H 2.178343 1.104752 2.198309 3.467821 3.745277 6 7 8 9 10 6 C 0.000000 7 C 3.580799 0.000000 8 C 4.162066 3.027247 0.000000 9 O 2.396280 3.388988 4.084836 0.000000 10 O 3.552951 5.568095 4.815975 2.627452 0.000000 11 S 3.039096 4.222944 3.584999 1.699817 1.454679 12 H 4.475588 1.081753 2.826360 4.292029 6.268825 13 H 3.940958 1.081486 4.107254 3.701732 6.141923 14 H 4.806582 4.106622 1.079995 4.783574 4.968393 15 H 4.856869 2.821739 1.080714 4.680914 5.748150 16 H 2.214268 2.704886 4.687931 2.015515 4.453838 17 H 1.079919 4.253121 5.160620 3.172540 4.297506 18 H 2.157515 5.086096 4.325560 3.864663 3.508448 19 H 3.359862 4.664618 2.673074 3.675727 2.975301 11 12 13 14 15 11 S 0.000000 12 H 4.869009 0.000000 13 H 4.863034 1.803844 0.000000 14 H 3.927741 3.860948 5.186612 0.000000 15 H 4.424761 2.251758 3.858213 1.800448 0.000000 16 H 3.582826 3.786315 2.515184 5.612539 5.014657 17 H 3.994810 5.187569 4.402834 5.812145 5.798466 18 H 3.490326 5.713990 5.725544 4.500270 5.267010 19 H 2.493193 4.991461 5.590666 2.491948 3.753319 16 17 18 19 16 H 0.000000 17 H 2.500137 0.000000 18 H 4.339363 2.598548 0.000000 19 H 4.852872 4.314805 2.445879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274864 0.9883922 0.8729751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632285046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000651 -0.000003 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336740083626E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-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 0.000212086 0.000423105 -0.000177027 2 6 0.000048268 0.000325515 -0.000390289 3 6 0.000248905 0.000256887 -0.000212735 4 6 0.000153878 0.000027684 -0.000215960 5 6 -0.000159779 0.000212160 -0.000291417 6 6 0.000026687 0.000365055 -0.000184888 7 6 0.000098180 -0.000346479 0.000584787 8 6 0.000573242 -0.000278322 0.000543808 9 8 -0.000159261 0.000329211 -0.000376726 10 8 -0.000044012 -0.001361989 0.000497479 11 16 -0.001163268 0.000099099 0.000013566 12 1 0.000005999 -0.000070429 0.000080607 13 1 -0.000000470 -0.000030712 0.000073463 14 1 0.000071604 -0.000032684 0.000057980 15 1 0.000040199 -0.000048195 0.000091272 16 1 -0.000024226 0.000014439 -0.000020922 17 1 0.000010498 0.000037123 -0.000009902 18 1 0.000049253 0.000045795 -0.000020482 19 1 0.000012217 0.000032738 -0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361989 RMS 0.000325821 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027841043 at pt 48 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 = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44380 # 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 -0.478352 -0.362274 1.731281 2 6 0 -0.308754 0.842676 0.866947 3 6 0 1.091981 0.938504 0.320873 4 6 0 1.583560 -0.356088 -0.216207 5 6 0 0.504824 -1.441275 -0.180764 6 6 0 -0.059051 -1.528639 1.214055 7 6 0 2.806061 -0.579751 -0.698372 8 6 0 1.775096 2.086405 0.299726 9 8 0 -0.542208 -0.993167 -1.073159 10 8 0 -2.682014 0.301030 -0.288982 11 16 0 -1.296058 0.481969 -0.693415 12 1 0 3.581244 0.173731 -0.736288 13 1 0 3.125525 -1.534778 -1.092687 14 1 0 1.394015 3.016796 0.694009 15 1 0 2.772373 2.179312 -0.106241 16 1 0 0.816451 -2.410099 -0.619332 17 1 0 -0.127522 -2.493386 1.694454 18 1 0 -0.949496 -0.242473 2.700161 19 1 0 -0.665983 1.773721 1.342377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492562 0.000000 3 C 2.479359 1.506465 0.000000 4 C 2.836235 2.488194 1.485285 0.000000 5 C 2.405576 2.641220 2.501948 1.530543 0.000000 6 C 1.343035 2.409558 2.865213 2.473600 1.507020 7 C 4.091195 3.765049 2.506398 1.333048 2.511142 8 C 3.622624 2.492194 1.335953 2.503726 3.780078 9 O 2.875237 2.681200 2.888815 2.378892 1.446874 10 O 3.062281 2.694794 3.875736 4.316506 3.633630 11 S 2.694540 1.881385 2.634376 3.036819 2.684186 12 H 4.780849 4.260274 2.810498 2.131181 3.518695 13 H 4.726256 4.613754 3.500083 2.129598 2.776405 14 H 3.999976 2.766971 2.133015 3.498680 4.629286 15 H 4.517007 3.496717 2.132075 2.802430 4.272702 16 H 3.375720 3.749088 3.488989 2.229334 1.108185 17 H 2.160110 3.441936 3.892529 3.338633 2.241259 18 H 1.084000 2.224583 3.350126 3.864516 3.442659 19 H 2.179203 1.104758 2.198066 3.467811 3.745257 6 7 8 9 10 6 C 0.000000 7 C 3.573043 0.000000 8 C 4.155555 3.027785 0.000000 9 O 2.398232 3.394449 4.091268 0.000000 10 O 3.533658 5.573360 4.837351 2.620810 0.000000 11 S 3.034991 4.237294 3.604516 1.699565 1.455052 12 H 4.466951 1.081703 2.827335 4.298603 6.280500 13 H 3.932255 1.081489 4.107974 3.707558 6.143585 14 H 4.800295 4.107036 1.079957 4.790787 4.995565 15 H 4.848612 2.822088 1.080741 4.688923 5.771626 16 H 2.214675 2.704620 4.688520 2.014847 4.438311 17 H 1.079911 4.241877 5.151670 3.175264 4.274132 18 H 2.157690 5.076218 4.313834 3.868768 3.497426 19 H 3.360121 4.664609 2.672781 3.675024 2.982370 11 12 13 14 15 11 S 0.000000 12 H 4.887221 0.000000 13 H 4.876176 1.803803 0.000000 14 H 3.948011 3.861701 5.187218 0.000000 15 H 4.447232 2.252462 3.859049 1.800458 0.000000 16 H 3.582212 3.786019 2.514374 5.613344 5.015135 17 H 3.990004 5.174646 4.389693 5.803281 5.786708 18 H 3.487303 5.701755 5.715029 4.487708 5.252927 19 H 2.492001 4.991969 5.590281 2.491829 3.753037 16 17 18 19 16 H 0.000000 17 H 2.500325 0.000000 18 H 4.340070 2.598787 0.000000 19 H 4.852861 4.315333 2.447242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348891 0.9857393 0.8708259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0660606546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000566 0.000010 0.000455 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 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) = -0.338415719330E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060091 0.000307960 -0.000172162 2 6 0.000039764 0.000244497 -0.000305090 3 6 0.000207923 0.000187441 -0.000138395 4 6 0.000153182 -0.000002335 -0.000102244 5 6 -0.000081479 0.000153836 -0.000186306 6 6 -0.000072430 0.000264179 -0.000155746 7 6 0.000080600 -0.000232130 0.000405366 8 6 0.000399748 -0.000232736 0.000328674 9 8 0.000026490 0.000329746 -0.000342330 10 8 0.000042898 -0.000942635 0.000524043 11 16 -0.000931531 -0.000040570 0.000020230 12 1 0.000003123 -0.000046758 0.000053195 13 1 0.000000560 -0.000018997 0.000050411 14 1 0.000049953 -0.000022394 0.000031199 15 1 0.000016238 -0.000041332 0.000064780 16 1 -0.000015897 0.000010759 -0.000012253 17 1 -0.000007803 0.000024862 -0.000009554 18 1 0.000017892 0.000033184 -0.000018146 19 1 0.000010675 0.000023422 -0.000035674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942635 RMS 0.000244571 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032075670 at pt 72 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 = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74610 # 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 -0.477707 -0.353606 1.726032 2 6 0 -0.307557 0.849475 0.858479 3 6 0 1.095593 0.940251 0.317333 4 6 0 1.585215 -0.356092 -0.217351 5 6 0 0.502459 -1.437224 -0.185822 6 6 0 -0.062167 -1.521502 1.209162 7 6 0 2.810911 -0.586810 -0.687883 8 6 0 1.787467 2.083016 0.307940 9 8 0 -0.540389 -0.985633 -1.081023 10 8 0 -2.683936 0.280815 -0.275436 11 16 0 -1.304386 0.481614 -0.693713 12 1 0 3.590249 0.162584 -0.720181 13 1 0 3.128928 -1.544134 -1.077757 14 1 0 1.410202 3.014301 0.703656 15 1 0 2.788613 2.170386 -0.089690 16 1 0 0.811629 -2.407295 -0.623330 17 1 0 -0.132266 -2.485534 1.690779 18 1 0 -0.946612 -0.231207 2.695585 19 1 0 -0.662729 1.782500 1.331556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.476645 1.506622 0.000000 4 C 2.834147 2.488652 1.485302 0.000000 5 C 2.406271 2.641152 2.501471 1.530426 0.000000 6 C 1.343060 2.409300 2.862864 2.471232 1.507277 7 C 4.086120 3.765501 2.506928 1.333027 2.510820 8 C 3.616507 2.492758 1.335923 2.503215 3.779833 9 O 2.878011 2.680206 2.888056 2.379169 1.446669 10 O 3.045622 2.693755 3.882148 4.316790 3.621160 11 S 2.690011 1.881034 2.644326 3.046057 2.684135 12 H 4.774796 4.261089 2.811496 2.131202 3.518433 13 H 4.720848 4.613871 3.500414 2.129505 2.775846 14 H 3.994027 2.767877 2.133052 3.498347 4.629390 15 H 4.509571 3.497156 2.131952 2.801349 4.272071 16 H 3.376319 3.748985 3.488774 2.229504 1.108168 17 H 2.160020 3.441764 3.889729 3.335450 2.241308 18 H 1.083922 2.225135 3.346490 3.861469 3.443369 19 H 2.180090 1.104755 2.197664 3.467844 3.745226 6 7 8 9 10 6 C 0.000000 7 C 3.567492 0.000000 8 C 4.150409 3.027718 0.000000 9 O 2.400166 3.397769 4.094477 0.000000 10 O 3.510847 5.578192 4.856099 2.616802 0.000000 11 S 3.029276 4.251733 3.623168 1.698974 1.455485 12 H 4.460790 1.081667 2.827563 4.302416 6.291039 13 H 3.926016 1.081483 4.108028 3.711580 6.145206 14 H 4.795510 4.106869 1.079913 4.794723 5.019217 15 H 4.841901 2.821430 1.080758 4.693129 5.792562 16 H 2.214989 2.704710 4.688541 2.014586 4.423340 17 H 1.079920 4.233849 5.144829 3.177917 4.246140 18 H 2.157906 5.068854 4.304842 3.872589 3.479574 19 H 3.360369 4.664541 2.672370 3.673971 2.987099 11 12 13 14 15 11 S 0.000000 12 H 4.905092 0.000000 13 H 4.889317 1.803764 0.000000 14 H 3.966880 3.861633 5.187175 0.000000 15 H 4.468717 2.251979 3.858724 1.800446 0.000000 16 H 3.581657 3.786078 2.514245 5.613634 5.014818 17 H 3.982918 5.165498 4.380230 5.796707 5.777473 18 H 3.481876 5.692595 5.707181 4.478357 5.241881 19 H 2.491133 4.992151 5.589987 2.491714 3.752620 16 17 18 19 16 H 0.000000 17 H 2.500433 0.000000 18 H 4.340734 2.598997 0.000000 19 H 4.852803 4.315848 2.448710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427940 0.9833435 0.8688255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0865315235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 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) = -0.339609792766E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 -0.000003781 0.000197751 -0.000135159 2 6 0.000029631 0.000165863 -0.000208717 3 6 0.000149560 0.000124131 -0.000086544 4 6 0.000125974 -0.000017079 -0.000042926 5 6 -0.000046096 0.000106531 -0.000123040 6 6 -0.000100387 0.000172705 -0.000123541 7 6 0.000049168 -0.000152220 0.000285220 8 6 0.000242985 -0.000158808 0.000162737 9 8 0.000076269 0.000274992 -0.000263881 10 8 0.000133652 -0.000619098 0.000424985 11 16 -0.000674787 -0.000069650 0.000043402 12 1 -0.000000582 -0.000031583 0.000036065 13 1 -0.000000177 -0.000011084 0.000034859 14 1 0.000030893 -0.000013237 0.000013058 15 1 0.000000287 -0.000029225 0.000039988 16 1 -0.000010989 0.000008441 -0.000007862 17 1 -0.000013828 0.000016104 -0.000009474 18 1 0.000003528 0.000021162 -0.000013547 19 1 0.000008679 0.000014303 -0.000025624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674787 RMS 0.000172634 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038779031 at pt 96 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 = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04879 # 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 -0.478447 -0.345689 1.720372 2 6 0 -0.306131 0.855951 0.850586 3 6 0 1.099146 0.941736 0.313949 4 6 0 1.587305 -0.356541 -0.217397 5 6 0 0.500267 -1.433307 -0.190834 6 6 0 -0.066998 -1.515054 1.203463 7 6 0 2.816067 -0.593983 -0.676443 8 6 0 1.798228 2.080122 0.313045 9 8 0 -0.537120 -0.976808 -1.089845 10 8 0 -2.684649 0.261013 -0.259918 11 16 0 -1.312385 0.481269 -0.693665 12 1 0 3.599310 0.151516 -0.703077 13 1 0 3.132809 -1.553485 -1.061952 14 1 0 1.424117 3.012664 0.708678 15 1 0 2.802582 2.162265 -0.077563 16 1 0 0.806911 -2.404504 -0.627526 17 1 0 -0.140316 -2.478691 1.685433 18 1 0 -0.946402 -0.221111 2.690036 19 1 0 -0.659078 1.790869 1.321547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493372 0.000000 3 C 2.474729 1.506699 0.000000 4 C 2.832383 2.489142 1.485311 0.000000 5 C 2.406970 2.641125 2.500858 1.530289 0.000000 6 C 1.343094 2.409020 2.861284 2.469355 1.507493 7 C 4.081690 3.765933 2.507415 1.333026 2.510620 8 C 3.612254 2.493166 1.335904 2.502635 3.779257 9 O 2.880811 2.679111 2.885968 2.378882 1.446645 10 O 3.026048 2.691565 3.887134 4.316570 3.608210 11 S 2.684565 1.880863 2.653827 3.055644 2.684054 12 H 4.769530 4.261757 2.812403 2.131237 3.518257 13 H 4.716064 4.614054 3.500716 2.129444 2.775530 14 H 3.990214 2.768629 2.133111 3.497969 4.629178 15 H 4.504170 3.497429 2.131822 2.800148 4.271021 16 H 3.376905 3.748900 3.488423 2.229658 1.108131 17 H 2.159920 3.441556 3.888001 3.333010 2.241328 18 H 1.083859 2.225665 3.343990 3.858909 3.444080 19 H 2.180956 1.104738 2.197187 3.467846 3.745222 6 7 8 9 10 6 C 0.000000 7 C 3.562932 0.000000 8 C 4.146952 3.027527 0.000000 9 O 2.402079 3.400194 4.094725 0.000000 10 O 3.485398 5.582328 4.871718 2.613974 0.000000 11 S 3.022481 4.266214 3.639466 1.698229 1.455939 12 H 4.455802 1.081641 2.827706 4.304969 6.300518 13 H 3.920758 1.081474 4.107897 3.715065 6.146420 14 H 4.792543 4.106579 1.079870 4.795521 5.039020 15 H 4.837168 2.820592 1.080762 4.693836 5.810139 16 H 2.215255 2.705012 4.688204 2.014565 4.408073 17 H 1.079938 4.227385 5.140446 3.180451 4.214736 18 H 2.158134 5.062449 4.298693 3.876350 3.457771 19 H 3.360600 4.664345 2.671909 3.672836 2.990724 11 12 13 14 15 11 S 0.000000 12 H 4.922761 0.000000 13 H 4.902612 1.803730 0.000000 14 H 3.982835 3.861436 5.186952 0.000000 15 H 4.487570 2.251478 3.858091 1.800422 0.000000 16 H 3.580988 3.786349 2.514511 5.613564 5.014034 17 H 3.974320 5.158272 4.372354 5.792796 5.771245 18 H 3.475157 5.684679 5.700228 4.472409 5.234020 19 H 2.490571 4.992039 5.589649 2.491604 3.752137 16 17 18 19 16 H 0.000000 17 H 2.500504 0.000000 18 H 4.341374 2.599167 0.000000 19 H 4.852748 4.316327 2.450181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508179 0.9813930 0.8670461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244814216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000349 0.000007 0.000235 Rot= 1.000000 0.000057 0.000151 0.000166 Ang= 0.03 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) = -0.340376351820E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 -0.000010708 0.000093841 -0.000081335 2 6 0.000016236 0.000088076 -0.000112120 3 6 0.000086835 0.000065910 -0.000051874 4 6 0.000104629 -0.000025377 -0.000020539 5 6 -0.000024863 0.000067385 -0.000081646 6 6 -0.000075180 0.000090244 -0.000084891 7 6 0.000006883 -0.000087561 0.000203819 8 6 0.000111865 -0.000082299 0.000037304 9 8 0.000058028 0.000194129 -0.000159119 10 8 0.000186197 -0.000336849 0.000242982 11 16 -0.000445536 -0.000051326 0.000076204 12 1 -0.000007059 -0.000022219 0.000025267 13 1 -0.000002190 -0.000004169 0.000024475 14 1 0.000015311 -0.000006171 0.000000635 15 1 -0.000008107 -0.000016157 0.000017929 16 1 -0.000007425 0.000006872 -0.000006002 17 1 -0.000010959 0.000009689 -0.000008705 18 1 -0.000000003 0.000009952 -0.000008117 19 1 0.000006046 0.000006032 -0.000014267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445536 RMS 0.000106752 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056223484 at pt 145 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 = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35140 # 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 -0.479180 -0.340126 1.714862 2 6 0 -0.304332 0.861155 0.844520 3 6 0 1.102082 0.942912 0.310139 4 6 0 1.589757 -0.357588 -0.216244 5 6 0 0.498048 -1.429585 -0.196816 6 6 0 -0.072407 -1.510502 1.196433 7 6 0 2.822422 -0.602063 -0.660974 8 6 0 1.805513 2.078594 0.311770 9 8 0 -0.533336 -0.966371 -1.099346 10 8 0 -2.684514 0.242651 -0.243942 11 16 0 -1.319801 0.481879 -0.692513 12 1 0 3.609733 0.139356 -0.680108 13 1 0 3.138525 -1.563828 -1.041303 14 1 0 1.433472 3.012826 0.705256 15 1 0 2.811676 2.156576 -0.074997 16 1 0 0.801925 -2.401353 -0.634044 17 1 0 -0.149695 -2.474360 1.677375 18 1 0 -0.946374 -0.214513 2.684707 19 1 0 -0.654674 1.797379 1.314745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473828 1.506735 0.000000 4 C 2.830190 2.489604 1.485330 0.000000 5 C 2.407574 2.641153 2.500121 1.530158 0.000000 6 C 1.343135 2.408815 2.860801 2.467317 1.507683 7 C 4.076001 3.766180 2.507903 1.333048 2.510568 8 C 3.610914 2.493477 1.335886 2.502066 3.778286 9 O 2.883554 2.677856 2.882117 2.378657 1.446679 10 O 3.006666 2.689343 3.890461 4.316300 3.595455 11 S 2.679140 1.880824 2.661462 3.065463 2.684024 12 H 4.762877 4.262088 2.813290 2.131297 3.518200 13 H 4.709744 4.614125 3.501034 2.129418 2.775482 14 H 3.989966 2.769304 2.133186 3.497610 4.628582 15 H 4.501872 3.497589 2.131671 2.798939 4.269458 16 H 3.377461 3.748855 3.487933 2.229845 1.108080 17 H 2.159842 3.441398 3.887676 3.330496 2.241364 18 H 1.083812 2.226110 3.342810 3.855897 3.444696 19 H 2.181701 1.104701 2.196711 3.467748 3.745248 6 7 8 9 10 6 C 0.000000 7 C 3.557423 0.000000 8 C 4.146181 3.027582 0.000000 9 O 2.403983 3.403822 4.090633 0.000000 10 O 3.459960 5.586932 4.882607 2.611708 0.000000 11 S 3.015574 4.281815 3.650435 1.697489 1.456327 12 H 4.449898 1.081631 2.828370 4.308528 6.310187 13 H 3.914128 1.081464 4.107915 3.720603 6.148735 14 H 4.792642 4.106481 1.079831 4.791548 5.052985 15 H 4.835486 2.820208 1.080756 4.689477 5.822350 16 H 2.215563 2.705657 4.687395 2.014596 4.392971 17 H 1.079954 4.219817 5.139757 3.182984 4.183170 18 H 2.158324 5.054463 4.296749 3.880070 3.436148 19 H 3.360819 4.663795 2.671621 3.671631 2.994484 11 12 13 14 15 11 S 0.000000 12 H 4.941436 0.000000 13 H 4.917647 1.803701 0.000000 14 H 3.992489 3.861628 5.186853 0.000000 15 H 4.500560 2.252161 3.857718 1.800390 0.000000 16 H 3.580246 3.786966 2.515354 5.613012 5.012619 17 H 3.965458 5.150004 4.362645 5.793154 5.769410 18 H 3.468432 5.674973 5.691240 4.471868 5.230771 19 H 2.490386 4.991357 5.589010 2.491815 3.751797 16 17 18 19 16 H 0.000000 17 H 2.500713 0.000000 18 H 4.341995 2.599293 0.000000 19 H 4.852711 4.316741 2.451447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586294 0.9800192 0.8654194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735442736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000272 -0.000056 0.000140 Rot= 1.000000 0.000088 0.000152 0.000143 Ang= 0.03 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) = -0.340756395759E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 0.000004215 0.000004690 -0.000028807 2 6 -0.000000124 0.000018303 -0.000030773 3 6 0.000028563 0.000006340 -0.000028825 4 6 0.000119854 -0.000035171 -0.000029476 5 6 -0.000001479 0.000035573 -0.000050708 6 6 -0.000027066 0.000024112 -0.000040913 7 6 -0.000064924 -0.000020854 0.000144017 8 6 0.000016295 -0.000010083 -0.000040085 9 8 0.000016045 0.000100173 -0.000047832 10 8 0.000184448 -0.000086417 0.000052628 11 16 -0.000239600 -0.000029468 0.000089249 12 1 -0.000021446 -0.000018128 0.000017718 13 1 -0.000007338 0.000004387 0.000017376 14 1 0.000003609 -0.000001631 -0.000006435 15 1 -0.000006756 -0.000003398 0.000000158 16 1 -0.000003364 0.000006084 -0.000004510 17 1 -0.000004068 0.000005056 -0.000006462 18 1 0.000000573 0.000000649 -0.000002601 19 1 0.000002564 -0.000000217 -0.000003719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239600 RMS 0.000056094 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.123549889 at pt 295 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 = 0.29895 NET REACTION COORDINATE UP TO THIS POINT = 6.65035 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000720 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 -0.520006 -0.369054 1.748227 2 6 0 -0.142890 0.824874 1.166572 3 6 0 1.104202 0.915464 0.378694 4 6 0 1.612768 -0.375172 -0.159701 5 6 0 0.750380 -1.560486 0.090094 6 6 0 -0.065943 -1.599184 1.201722 7 6 0 2.782775 -0.509830 -0.799540 8 6 0 1.727378 2.088964 0.193213 9 8 0 -0.614327 -0.826886 -1.164958 10 8 0 -2.708187 0.490874 -0.349624 11 16 0 -1.350577 0.372733 -0.776778 12 1 0 3.465836 0.309334 -0.975154 13 1 0 3.141558 -1.451026 -1.191476 14 1 0 1.366898 3.023645 0.594943 15 1 0 2.646471 2.196977 -0.362481 16 1 0 0.951621 -2.455575 -0.500550 17 1 0 -0.475987 -2.535000 1.569826 18 1 0 -1.263756 -0.388555 2.547710 19 1 0 -0.565063 1.767075 1.521551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380580 0.000000 3 C 2.482672 1.477903 0.000000 4 C 2.861635 2.506281 1.488036 0.000000 5 C 2.404745 2.765263 2.517699 1.486970 0.000000 6 C 1.420585 2.425534 2.893108 2.483898 1.379710 7 C 4.173644 3.769157 2.497460 1.340315 2.454782 8 C 3.675684 2.458303 1.341586 2.491917 3.779371 9 O 2.950450 2.895962 2.893439 2.484863 1.993929 10 O 3.150967 2.998526 3.904489 4.410982 4.045135 11 S 2.759665 2.332284 2.766878 3.117942 2.983760 12 H 4.874828 4.227963 2.788837 2.137141 3.464777 13 H 4.818669 4.639796 3.495215 2.135233 2.715167 14 H 4.049799 2.727785 2.135462 3.490258 4.652872 15 H 4.589791 3.464275 2.137805 2.779499 4.233026 16 H 3.402389 3.839087 3.487155 2.209382 1.091119 17 H 2.173727 3.400341 3.977624 3.466845 2.154823 18 H 1.092116 2.153206 3.465880 3.950272 3.386746 19 H 2.148595 1.091780 2.194951 3.486945 3.853846 6 7 8 9 10 6 C 0.000000 7 C 3.647868 0.000000 8 C 4.223213 2.975425 0.000000 9 O 2.549186 3.431379 3.978743 0.000000 10 O 3.708972 5.599509 4.745820 2.604901 0.000000 11 S 3.074607 4.226587 3.655153 1.460079 1.428119 12 H 4.566694 1.080944 2.748527 4.239664 6.208285 13 H 4.004673 1.080827 4.055712 3.807483 6.220869 14 H 4.877680 4.053978 1.079334 4.674301 4.890139 15 H 4.920850 2.745251 1.079442 4.518907 5.619904 16 H 2.160224 2.688577 4.662182 2.355050 4.700908 17 H 1.085996 4.509406 5.303859 3.227357 4.221720 18 H 2.170729 5.252924 4.541876 3.794443 3.354746 19 H 3.418057 4.666882 2.668966 3.734755 3.118168 11 12 13 14 15 11 S 0.000000 12 H 4.820913 0.000000 13 H 4.865937 1.803002 0.000000 14 H 4.036537 3.773358 5.134529 0.000000 15 H 4.413151 2.147074 3.773628 1.799263 0.000000 16 H 3.657286 3.767127 2.506456 5.603071 4.953566 17 H 3.837495 5.486814 4.678292 5.936763 5.989588 18 H 3.411645 5.938574 5.875130 4.730406 5.517614 19 H 2.800633 4.960513 5.608541 2.483957 3.748112 16 17 18 19 16 H 0.000000 17 H 2.516114 0.000000 18 H 4.297948 2.486778 0.000000 19 H 4.921381 4.303268 2.487552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525761 0.9381017 0.8570567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4264596693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= -0.008348 0.000048 -0.007842 Rot= 0.999999 -0.000731 -0.000756 -0.000749 Ang= -0.15 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) = 0.612786794039E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 -0.000094798 0.000080085 0.000285917 2 6 0.001676008 0.000445244 0.002320293 3 6 0.000159151 -0.000158310 0.000263422 4 6 0.000297041 -0.000324803 0.000432473 5 6 0.002899743 -0.001179649 0.002460618 6 6 0.000165104 -0.000296393 0.000257411 7 6 -0.000075646 0.000220862 -0.000192235 8 6 -0.000117614 -0.000098548 -0.000176804 9 8 -0.002440891 0.001067292 -0.003231720 10 8 -0.000283861 0.000500682 -0.000140270 11 16 -0.002348676 -0.000251437 -0.002287540 12 1 -0.000074508 0.000031931 -0.000117223 13 1 0.000029831 0.000016644 0.000031307 14 1 0.000008761 -0.000008639 0.000008838 15 1 -0.000044980 -0.000000063 -0.000073105 16 1 0.000297351 -0.000124073 0.000240804 17 1 -0.000110262 0.000078018 -0.000097407 18 1 -0.000065800 -0.000023823 -0.000136230 19 1 0.000124045 0.000024981 0.000151450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231720 RMS 0.000974746 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 = 0.000005567 at pt 19 Maximum DWI gradient std dev = 0.040930120 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # 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 -0.520282 -0.365729 1.749500 2 6 0 -0.132105 0.825644 1.183293 3 6 0 1.105496 0.914204 0.380583 4 6 0 1.614501 -0.376900 -0.156586 5 6 0 0.768722 -1.568797 0.108940 6 6 0 -0.063134 -1.601710 1.201003 7 6 0 2.782680 -0.508297 -0.801146 8 6 0 1.726726 2.088423 0.191842 9 8 0 -0.627528 -0.819962 -1.180663 10 8 0 -2.709886 0.493497 -0.350226 11 16 0 -1.355944 0.371272 -0.782987 12 1 0 3.460833 0.312976 -0.984482 13 1 0 3.144045 -1.449787 -1.189984 14 1 0 1.367403 3.023013 0.594956 15 1 0 2.643056 2.197006 -0.368529 16 1 0 0.970879 -2.462207 -0.483436 17 1 0 -0.487033 -2.533535 1.564476 18 1 0 -1.272505 -0.390871 2.540762 19 1 0 -0.556458 1.769139 1.532155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375006 0.000000 3 C 2.480990 1.477783 0.000000 4 C 2.861920 2.508390 1.488148 0.000000 5 C 2.408389 2.774720 2.520417 1.485418 0.000000 6 C 1.427404 2.428399 2.892854 2.481465 1.373196 7 C 4.175605 3.770062 2.496585 1.340658 2.451315 8 C 3.673990 2.456184 1.341767 2.492351 3.781521 9 O 2.967100 2.922628 2.906577 2.504343 2.042876 10 O 3.153012 3.017774 3.907457 4.415361 4.069964 11 S 2.766766 2.360190 2.776213 3.126609 3.012243 12 H 4.876943 4.227444 2.787919 2.137822 3.461807 13 H 4.821103 4.641465 3.494398 2.135065 2.709895 14 H 4.047208 2.724535 2.135796 3.490742 4.656109 15 H 4.589157 3.462702 2.137953 2.779898 4.233483 16 H 3.406580 3.847665 3.487808 2.206714 1.090853 17 H 2.175942 3.399317 3.978021 3.468368 2.150865 18 H 1.092047 2.150149 3.467633 3.951036 3.386424 19 H 2.146208 1.091770 2.195250 3.488609 3.863089 6 7 8 9 10 6 C 0.000000 7 C 3.647301 0.000000 8 C 4.223634 2.973889 0.000000 9 O 2.569436 3.445386 3.985597 0.000000 10 O 3.715037 5.601357 4.745646 2.598272 0.000000 11 S 3.082245 4.231097 3.660841 1.451818 1.426667 12 H 4.567352 1.080737 2.746466 4.246967 6.205856 13 H 4.003235 1.080825 4.054278 3.823811 6.224955 14 H 4.878707 4.052439 1.079385 4.679853 4.890409 15 H 4.921091 2.743231 1.079568 4.523094 5.617497 16 H 2.155684 2.683529 4.662139 2.395413 4.722496 17 H 1.086324 4.515393 5.305407 3.239113 4.215458 18 H 2.173399 5.256106 4.545295 3.801199 3.347534 19 H 3.422814 4.666996 2.666703 3.750717 3.131753 11 12 13 14 15 11 S 0.000000 12 H 4.821342 0.000000 13 H 4.871530 1.802754 0.000000 14 H 4.043151 3.771124 5.133070 0.000000 15 H 4.415550 2.144231 3.771588 1.799412 0.000000 16 H 3.678647 3.761989 2.499371 5.604266 4.951530 17 H 3.834513 5.494129 4.684686 5.937518 5.992660 18 H 3.411031 5.943671 5.877557 4.733907 5.522019 19 H 2.820123 4.959082 5.609389 2.480278 3.746005 16 17 18 19 16 H 0.000000 17 H 2.514863 0.000000 18 H 4.297555 2.482158 0.000000 19 H 4.929468 4.303356 2.489108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453930 0.9333462 0.8547565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0325590818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000027 -0.000018 0.000012 Rot= 1.000000 0.000031 0.000009 -0.000017 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) = 0.534762420716E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087331 0.000312296 0.000362705 2 6 0.002617082 0.000398475 0.003765626 3 6 0.000333764 -0.000295749 0.000543377 4 6 0.000555265 -0.000472768 0.000814983 5 6 0.004343286 -0.001798278 0.004088808 6 6 0.000383202 -0.000433419 0.000223857 7 6 -0.000062451 0.000392080 -0.000385532 8 6 -0.000170272 -0.000154516 -0.000346328 9 8 -0.003886680 0.001794016 -0.005112620 10 8 -0.000550408 0.000876764 -0.000171737 11 16 -0.003686354 -0.000589476 -0.003848667 12 1 -0.000121802 0.000061519 -0.000195623 13 1 0.000052778 0.000031300 0.000034819 14 1 0.000011418 -0.000015047 0.000001278 15 1 -0.000080944 0.000000283 -0.000126675 16 1 0.000453278 -0.000183045 0.000384873 17 1 -0.000176290 0.000073816 -0.000118743 18 1 -0.000130496 -0.000039482 -0.000163357 19 1 0.000202954 0.000041230 0.000248957 ------------------------------------------------------------------- Cartesian Forces: Max 0.005112620 RMS 0.001554740 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 = 0.000004740 at pt 14 Maximum DWI gradient std dev = 0.026057442 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60622 # 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 -0.520607 -0.363116 1.750952 2 6 0 -0.121144 0.826326 1.199806 3 6 0 1.107226 0.912781 0.383144 4 6 0 1.616873 -0.378734 -0.152793 5 6 0 0.786629 -1.576502 0.127289 6 6 0 -0.060723 -1.603940 1.200917 7 6 0 2.782643 -0.506564 -0.803027 8 6 0 1.726035 2.087805 0.190210 9 8 0 -0.640168 -0.813821 -1.196964 10 8 0 -2.711918 0.496461 -0.350668 11 16 0 -1.361729 0.370059 -0.789420 12 1 0 3.455242 0.317099 -0.994859 13 1 0 3.146826 -1.448229 -1.188799 14 1 0 1.367856 3.022332 0.594612 15 1 0 2.639115 2.197060 -0.375508 16 1 0 0.992374 -2.469690 -0.463924 17 1 0 -0.496770 -2.532279 1.559828 18 1 0 -1.280563 -0.392950 2.534536 19 1 0 -0.546241 1.770941 1.544656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370440 0.000000 3 C 2.479648 1.477600 0.000000 4 C 2.862396 2.510457 1.488281 0.000000 5 C 2.411940 2.783510 2.522851 1.484048 0.000000 6 C 1.433065 2.431017 2.892532 2.479514 1.368005 7 C 4.177900 3.770930 2.495710 1.340956 2.448331 8 C 3.672919 2.454116 1.341950 2.492666 3.783331 9 O 2.984567 2.950250 2.920836 2.524644 2.090712 10 O 3.155555 3.037250 3.911223 4.420809 4.094563 11 S 2.774621 2.388357 2.786610 3.136568 3.040542 12 H 4.879503 4.226867 2.786918 2.138424 3.459253 13 H 4.823865 4.643130 3.493615 2.134920 2.705378 14 H 4.045327 2.721364 2.136083 3.491113 4.658915 15 H 4.589137 3.461149 2.138132 2.780161 4.233708 16 H 3.410637 3.856377 3.488815 2.204291 1.090710 17 H 2.177697 3.398667 3.978169 3.469627 2.147741 18 H 1.091983 2.147648 3.469144 3.951845 3.386579 19 H 2.144158 1.091754 2.195336 3.490200 3.871801 6 7 8 9 10 6 C 0.000000 7 C 3.647569 0.000000 8 C 4.224100 2.972153 0.000000 9 O 2.590344 3.459079 3.992819 0.000000 10 O 3.721282 5.603649 4.745561 2.593299 0.000000 11 S 3.090426 4.236092 3.666690 1.445100 1.425303 12 H 4.568789 1.080560 2.744075 4.253494 6.203307 13 H 4.002919 1.080825 4.052635 3.839774 6.229700 14 H 4.879635 4.050695 1.079432 4.685934 4.890616 15 H 4.921569 2.740978 1.079670 4.527018 5.614820 16 H 2.151798 2.678417 4.662287 2.438124 4.746858 17 H 1.086631 4.521189 5.306778 3.251701 4.210718 18 H 2.175557 5.259457 4.548587 3.809375 3.341292 19 H 3.426909 4.666917 2.664239 3.769124 3.147492 11 12 13 14 15 11 S 0.000000 12 H 4.821641 0.000000 13 H 4.877781 1.802530 0.000000 14 H 4.049781 3.768539 5.131394 0.000000 15 H 4.417693 2.141008 3.769264 1.799529 0.000000 16 H 3.702962 3.756834 2.492085 5.605693 4.949559 17 H 3.832843 5.501252 4.691045 5.938196 5.995494 18 H 3.411371 5.948836 5.880359 4.737254 5.526336 19 H 2.841725 4.957284 5.610132 2.476354 3.743675 16 17 18 19 16 H 0.000000 17 H 2.513372 0.000000 18 H 4.297658 2.478129 0.000000 19 H 4.938085 4.303531 2.490284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378870 0.9283008 0.8523024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6162100437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 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) = 0.430396074483E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101146 0.000308789 0.000460461 2 6 0.003121951 0.000329764 0.004449541 3 6 0.000551033 -0.000404976 0.000859282 4 6 0.000837515 -0.000564937 0.001173205 5 6 0.004968994 -0.001983410 0.004836139 6 6 0.000434129 -0.000465084 0.000315551 7 6 -0.000038487 0.000528801 -0.000552910 8 6 -0.000205873 -0.000200376 -0.000500736 9 8 -0.004470862 0.001940651 -0.006251253 10 8 -0.000802426 0.001177808 -0.000136294 11 16 -0.004612203 -0.000631462 -0.004803417 12 1 -0.000157831 0.000085812 -0.000255908 13 1 0.000069418 0.000045574 0.000028087 14 1 0.000011461 -0.000018679 -0.000011179 15 1 -0.000110185 0.000000549 -0.000173184 16 1 0.000567483 -0.000213882 0.000506214 17 1 -0.000186916 0.000064614 -0.000117403 18 1 -0.000151416 -0.000041536 -0.000161811 19 1 0.000275362 0.000041980 0.000335614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251253 RMS 0.001862391 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 = 0.000003325 at pt 67 Maximum DWI gradient std dev = 0.014755882 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90936 # 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 -0.520973 -0.361187 1.752608 2 6 0 -0.110086 0.826793 1.216002 3 6 0 1.109513 0.911179 0.386513 4 6 0 1.619961 -0.380649 -0.148240 5 6 0 0.803936 -1.583500 0.145129 6 6 0 -0.058675 -1.605895 1.201432 7 6 0 2.782669 -0.504610 -0.805228 8 6 0 1.725305 2.087114 0.188265 9 8 0 -0.652238 -0.808415 -1.213771 10 8 0 -2.714291 0.499798 -0.350942 11 16 0 -1.367918 0.369040 -0.796105 12 1 0 3.449060 0.321720 -1.006258 13 1 0 3.149824 -1.446275 -1.188164 14 1 0 1.368195 3.021641 0.593718 15 1 0 2.634623 2.197113 -0.383493 16 1 0 1.015766 -2.477753 -0.442204 17 1 0 -0.505134 -2.531298 1.555911 18 1 0 -1.287889 -0.394769 2.529134 19 1 0 -0.534423 1.772387 1.559008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366774 0.000000 3 C 2.478632 1.477361 0.000000 4 C 2.863076 2.512397 1.488402 0.000000 5 C 2.415248 2.791365 2.524890 1.482840 0.000000 6 C 1.437642 2.433275 2.892131 2.478036 1.363955 7 C 4.180568 3.771742 2.494826 1.341226 2.445929 8 C 3.672480 2.452205 1.342134 2.492827 3.784731 9 O 3.002774 2.978528 2.936269 2.545825 2.137243 10 O 3.158617 3.056816 3.915936 4.427417 4.118754 11 S 2.783251 2.416662 2.798243 3.147886 3.068433 12 H 4.882506 4.226235 2.785813 2.138952 3.457201 13 H 4.827040 4.644768 3.492860 2.134825 2.701794 14 H 4.044194 2.718439 2.136328 3.491341 4.661217 15 H 4.589729 3.459709 2.138339 2.780241 4.233662 16 H 3.414472 3.864869 3.490046 2.202115 1.090651 17 H 2.179065 3.398290 3.978094 3.470656 2.145295 18 H 1.091915 2.145635 3.470427 3.952736 3.387077 19 H 2.142382 1.091725 2.195210 3.491652 3.879721 6 7 8 9 10 6 C 0.000000 7 C 3.648664 0.000000 8 C 4.224619 2.970199 0.000000 9 O 2.611799 3.472432 4.000312 0.000000 10 O 3.727748 5.606405 4.745559 2.589973 0.000000 11 S 3.099135 4.241546 3.672709 1.439806 1.424075 12 H 4.570973 1.080422 2.741320 4.259214 6.200649 13 H 4.003762 1.080822 4.050759 3.855281 6.235061 14 H 4.880509 4.048732 1.079472 4.692387 4.890682 15 H 4.922267 2.738446 1.079753 4.530564 5.611846 16 H 2.148510 2.673392 4.662504 2.482789 4.773622 17 H 1.086900 4.526819 5.308017 3.265135 4.207613 18 H 2.177289 5.263029 4.551785 3.818965 3.336123 19 H 3.430305 4.666629 2.661646 3.789818 3.165315 11 12 13 14 15 11 S 0.000000 12 H 4.821792 0.000000 13 H 4.884574 1.802342 0.000000 14 H 4.056380 3.765567 5.129481 0.000000 15 H 4.419551 2.137346 3.766591 1.799618 0.000000 16 H 3.729802 3.751816 2.484875 5.607198 4.947577 17 H 3.832537 5.508182 4.697440 5.938881 5.998103 18 H 3.412774 5.954077 5.883644 4.740515 5.530583 19 H 2.865424 4.955115 5.610741 2.472322 3.741197 16 17 18 19 16 H 0.000000 17 H 2.511667 0.000000 18 H 4.298197 2.474797 0.000000 19 H 4.946880 4.303786 2.491069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301278 0.9229790 0.8497093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1802051515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 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) = 0.313598437629E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.35D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106875 0.000233584 0.000525021 2 6 0.003308947 0.000210906 0.004652524 3 6 0.000760204 -0.000479300 0.001146826 4 6 0.001091647 -0.000606305 0.001460868 5 6 0.005053320 -0.001921660 0.005062095 6 6 0.000428780 -0.000443289 0.000413553 7 6 -0.000018456 0.000625088 -0.000682837 8 6 -0.000228634 -0.000234483 -0.000624641 9 8 -0.004573096 0.001869498 -0.006778342 10 8 -0.000979072 0.001393221 -0.000081056 11 16 -0.005142220 -0.000613222 -0.005316003 12 1 -0.000182661 0.000100118 -0.000291648 13 1 0.000077181 0.000058462 0.000011965 14 1 0.000008104 -0.000019525 -0.000028250 15 1 -0.000131450 -0.000000843 -0.000205654 16 1 0.000628751 -0.000219767 0.000588043 17 1 -0.000169947 0.000051423 -0.000102309 18 1 -0.000150189 -0.000038266 -0.000144638 19 1 0.000325665 0.000034358 0.000394482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778342 RMS 0.001987831 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010085507 at pt 47 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # 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 -0.521355 -0.359832 1.754428 2 6 0 -0.099021 0.826969 1.231826 3 6 0 1.112370 0.909415 0.390682 4 6 0 1.623740 -0.382615 -0.142960 5 6 0 0.820575 -1.589799 0.162509 6 6 0 -0.056889 -1.607623 1.202449 7 6 0 2.782733 -0.502464 -0.807736 8 6 0 1.724525 2.086354 0.186021 9 8 0 -0.663804 -0.803561 -1.230922 10 8 0 -2.716935 0.503491 -0.351070 11 16 0 -1.374450 0.368129 -0.803028 12 1 0 3.442376 0.326732 -1.018424 13 1 0 3.152882 -1.443921 -1.188271 14 1 0 1.368336 3.020979 0.592142 15 1 0 2.629647 2.197116 -0.392338 16 1 0 1.040471 -2.486085 -0.418726 17 1 0 -0.512188 -2.530597 1.552712 18 1 0 -1.294531 -0.396368 2.524489 19 1 0 -0.521306 1.773438 1.574844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363810 0.000000 3 C 2.477872 1.477088 0.000000 4 C 2.863919 2.514167 1.488494 0.000000 5 C 2.418223 2.798189 2.526515 1.481783 0.000000 6 C 1.441316 2.435134 2.891645 2.476951 1.360785 7 C 4.183542 3.772494 2.493937 1.341475 2.444123 8 C 3.672561 2.450526 1.342314 2.492829 3.785734 9 O 3.021507 3.007114 2.952741 2.567823 2.182476 10 O 3.162123 3.076308 3.921549 4.435082 4.142415 11 S 2.792540 2.444971 2.811086 3.160451 3.095784 12 H 4.885821 4.225560 2.784606 2.139403 3.455653 13 H 4.830605 4.646363 3.492130 2.134788 2.699175 14 H 4.043727 2.715882 2.136541 3.491426 4.663036 15 H 4.590795 3.458444 2.138556 2.780117 4.233358 16 H 3.418018 3.872866 3.491379 2.200190 1.090649 17 H 2.180136 3.398077 3.977837 3.471501 2.143367 18 H 1.091847 2.144009 3.471509 3.953705 3.387758 19 H 2.140816 1.091691 2.194920 3.492941 3.886734 6 7 8 9 10 6 C 0.000000 7 C 3.650435 0.000000 8 C 4.225166 2.968053 0.000000 9 O 2.633658 3.485451 4.007924 0.000000 10 O 3.734443 5.609531 4.745576 2.588024 0.000000 11 S 3.108296 4.247367 3.678881 1.435607 1.422974 12 H 4.573714 1.080317 2.738242 4.264204 6.197881 13 H 4.005617 1.080814 4.048670 3.870268 6.240839 14 H 4.881362 4.046582 1.079503 4.698964 4.890485 15 H 4.923094 2.735639 1.079820 4.533664 5.608566 16 H 2.145717 2.668625 4.662708 2.528854 4.802108 17 H 1.087135 4.532278 5.309140 3.279369 4.206065 18 H 2.178690 5.266789 4.554892 3.829717 3.331939 19 H 3.433065 4.666165 2.659042 3.812289 3.184760 11 12 13 14 15 11 S 0.000000 12 H 4.821817 0.000000 13 H 4.891694 1.802185 0.000000 14 H 4.062879 3.762251 5.127359 0.000000 15 H 4.421159 2.133272 3.763567 1.799682 0.000000 16 H 3.758466 3.747096 2.478020 5.608663 4.945558 17 H 3.833487 5.514857 4.703891 5.939618 6.000468 18 H 3.415145 5.959312 5.887397 4.743742 5.534727 19 H 2.890852 4.952653 5.611227 2.468362 3.738691 16 17 18 19 16 H 0.000000 17 H 2.509840 0.000000 18 H 4.299031 2.472114 0.000000 19 H 4.955502 4.304101 2.491537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222280 0.9174406 0.8470122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7311744471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 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) = 0.193226756795E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 -0.000101500 0.000140046 0.000559716 2 6 0.003293625 0.000080342 0.004568316 3 6 0.000936872 -0.000520493 0.001376824 4 6 0.001291660 -0.000611583 0.001665401 5 6 0.004847486 -0.001745657 0.004989046 6 6 0.000408531 -0.000402028 0.000496331 7 6 -0.000009913 0.000679517 -0.000770903 8 6 -0.000244444 -0.000257094 -0.000711410 9 8 -0.004424951 0.001725703 -0.006888754 10 8 -0.001075760 0.001530821 -0.000028455 11 16 -0.005376388 -0.000591587 -0.005520219 12 1 -0.000196497 0.000105866 -0.000305809 13 1 0.000076595 0.000068260 -0.000009364 14 1 0.000001867 -0.000018395 -0.000047086 15 1 -0.000144539 -0.000003611 -0.000223536 16 1 0.000645393 -0.000207076 0.000631170 17 1 -0.000142431 0.000038109 -0.000082757 18 1 -0.000138714 -0.000033359 -0.000123263 19 1 0.000353110 0.000022220 0.000424753 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888754 RMS 0.002001422 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= -0.0003995879 Current lowest Hessian eigenvalue = 0.0000627064 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007778365 at pt 47 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51569 # 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 -0.521718 -0.358951 1.756380 2 6 0 -0.088018 0.826827 1.247246 3 6 0 1.115779 0.907514 0.395601 4 6 0 1.628158 -0.384607 -0.137014 5 6 0 0.836562 -1.595453 0.179486 6 6 0 -0.055258 -1.609175 1.203892 7 6 0 2.782805 -0.500174 -0.810518 8 6 0 1.723687 2.085537 0.183514 9 8 0 -0.674956 -0.799101 -1.248294 10 8 0 -2.719777 0.507510 -0.351078 11 16 0 -1.381272 0.367265 -0.810165 12 1 0 3.435299 0.332005 -1.031086 13 1 0 3.155835 -1.441207 -1.189245 14 1 0 1.368193 3.020378 0.589806 15 1 0 2.624279 2.197028 -0.401839 16 1 0 1.065928 -2.494412 -0.393972 17 1 0 -0.518057 -2.530163 1.550168 18 1 0 -1.300575 -0.397789 2.520484 19 1 0 -0.507236 1.774076 1.591756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361390 0.000000 3 C 2.477307 1.476799 0.000000 4 C 2.864885 2.515752 1.488552 0.000000 5 C 2.420839 2.803998 2.527749 1.480859 0.000000 6 C 1.444260 2.436608 2.891088 2.476184 1.358286 7 C 4.186739 3.773188 2.493047 1.341706 2.442868 8 C 3.673046 2.449112 1.342486 2.492684 3.786382 9 O 3.040605 3.035763 2.970127 2.590575 2.226526 10 O 3.166007 3.095603 3.927979 4.443673 4.165513 11 S 2.802388 2.473185 2.825067 3.174132 3.122573 12 H 4.889312 4.224857 2.783312 2.139780 3.454564 13 H 4.834499 4.647909 3.491427 2.134805 2.697451 14 H 4.043825 2.713751 2.136732 3.491386 4.664428 15 H 4.592193 3.457382 2.138768 2.779790 4.232822 16 H 3.421232 3.880183 3.492708 2.198501 1.090683 17 H 2.180986 3.397952 3.977445 3.472208 2.141832 18 H 1.091779 2.142688 3.472421 3.954737 3.388514 19 H 2.139419 1.091655 2.194515 3.494062 3.892818 6 7 8 9 10 6 C 0.000000 7 C 3.652716 0.000000 8 C 4.225720 2.965759 0.000000 9 O 2.655835 3.498159 4.015556 0.000000 10 O 3.741383 5.612924 4.745558 2.587184 0.000000 11 S 3.117860 4.253468 3.685190 1.432218 1.421979 12 H 4.576822 1.080241 2.734912 4.268580 6.195012 13 H 4.008296 1.080801 4.046411 3.884680 6.246826 14 H 4.882221 4.044295 1.079527 4.705474 4.889914 15 H 4.923970 2.732590 1.079877 4.536323 5.604996 16 H 2.143332 2.664238 4.662839 2.575776 4.831660 17 H 1.087340 4.537553 5.310164 3.294326 4.205920 18 H 2.179836 5.270678 4.557904 3.841372 3.328598 19 H 3.435275 4.665566 2.656534 3.836046 3.205328 11 12 13 14 15 11 S 0.000000 12 H 4.821764 0.000000 13 H 4.898940 1.802054 0.000000 14 H 4.069212 3.758666 5.125079 0.000000 15 H 4.422579 2.128854 3.760229 1.799727 0.000000 16 H 3.788298 3.742789 2.471722 5.609999 4.943494 17 H 3.835544 5.521223 4.710381 5.940433 6.002578 18 H 3.418339 5.964458 5.891553 4.746968 5.538729 19 H 2.917581 4.949996 5.611605 2.464631 3.736268 16 17 18 19 16 H 0.000000 17 H 2.507981 0.000000 18 H 4.300026 2.469993 0.000000 19 H 4.963663 4.304454 2.491770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142693 0.9117409 0.8442375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2744158476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000187 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 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) = 0.745701038795E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083734 0.000055432 0.000570464 2 6 0.003158105 -0.000038452 0.004327766 3 6 0.001069194 -0.000532858 0.001536944 4 6 0.001430046 -0.000593005 0.001789280 5 6 0.004510443 -0.001534698 0.004760177 6 6 0.000395858 -0.000359256 0.000557004 7 6 -0.000013711 0.000694999 -0.000817522 8 6 -0.000256362 -0.000269399 -0.000758976 9 8 -0.004166445 0.001572794 -0.006739234 10 8 -0.001106109 0.001602203 0.000012502 11 16 -0.005402847 -0.000576519 -0.005516364 12 1 -0.000201090 0.000104751 -0.000303395 13 1 0.000069582 0.000074057 -0.000031422 14 1 -0.000006213 -0.000016275 -0.000064753 15 1 -0.000150373 -0.000007064 -0.000228497 16 1 0.000629942 -0.000183686 0.000642071 17 1 -0.000113408 0.000026581 -0.000063736 18 1 -0.000123650 -0.000028546 -0.000103363 19 1 0.000360772 0.000008943 0.000431053 ------------------------------------------------------------------- Cartesian Forces: Max 0.006739234 RMS 0.001949719 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006319454 at pt 47 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81888 # 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 -0.522021 -0.358451 1.758438 2 6 0 -0.077129 0.826378 1.262252 3 6 0 1.119697 0.905511 0.401192 4 6 0 1.633144 -0.386604 -0.130479 5 6 0 0.851965 -1.600541 0.196120 6 6 0 -0.053676 -1.610599 1.205702 7 6 0 2.782856 -0.497799 -0.813522 8 6 0 1.722779 2.084673 0.180798 9 8 0 -0.685790 -0.794911 -1.265807 10 8 0 -2.722753 0.511819 -0.350993 11 16 0 -1.388339 0.366414 -0.817489 12 1 0 3.427938 0.337400 -1.043998 13 1 0 3.158537 -1.438209 -1.191120 14 1 0 1.367694 3.019855 0.586703 15 1 0 2.618614 2.196830 -0.411775 16 1 0 1.091680 -2.502529 -0.368379 17 1 0 -0.522878 -2.529968 1.548204 18 1 0 -1.306107 -0.399077 2.516984 19 1 0 -0.492549 1.774312 1.609357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359393 0.000000 3 C 2.476884 1.476509 0.000000 4 C 2.865927 2.517153 1.488578 0.000000 5 C 2.423110 2.808877 2.528642 1.480051 0.000000 6 C 1.446630 2.437746 2.890476 2.475664 1.356298 7 C 4.190060 3.773831 2.492169 1.341920 2.442080 8 C 3.673817 2.447962 1.342648 2.492415 3.786733 9 O 3.059963 3.064332 2.988328 2.614027 2.269573 10 O 3.170219 3.114616 3.935123 4.453047 4.188079 11 S 2.812709 2.501232 2.840080 3.188790 3.148853 12 H 4.892855 4.224144 2.781961 2.140090 3.453859 13 H 4.838623 4.649401 3.490753 2.134867 2.696490 14 H 4.044371 2.712051 2.136906 3.491242 4.665467 15 H 4.593786 3.456521 2.138965 2.779282 4.232092 16 H 3.424099 3.886734 3.493961 2.197025 1.090736 17 H 2.181670 3.397870 3.976959 3.472811 2.140598 18 H 1.091711 2.141606 3.473190 3.955808 3.389277 19 H 2.138170 1.091620 2.194040 3.495019 3.898023 6 7 8 9 10 6 C 0.000000 7 C 3.655340 0.000000 8 C 4.226258 2.963375 0.000000 9 O 2.678297 3.510604 4.023166 0.000000 10 O 3.748590 5.616492 4.745464 2.587208 0.000000 11 S 3.127812 4.259783 3.691619 1.429419 1.421063 12 H 4.580120 1.080188 2.731420 4.272480 6.192066 13 H 4.011582 1.080782 4.044040 3.898495 6.252839 14 H 4.883089 4.041930 1.079542 4.711796 4.888893 15 H 4.924823 2.729359 1.079926 4.538608 5.601174 16 H 2.141288 2.660296 4.662864 2.623116 4.861738 17 H 1.087518 4.542613 5.311090 3.309928 4.207002 18 H 2.180786 5.274622 4.560804 3.853698 3.325945 19 H 3.437029 4.664880 2.654201 3.860675 3.226557 11 12 13 14 15 11 S 0.000000 12 H 4.821688 0.000000 13 H 4.906154 1.801946 0.000000 14 H 4.075319 3.754912 5.122706 0.000000 15 H 4.423878 2.124192 3.756648 1.799758 0.000000 16 H 3.818773 3.738952 2.466085 5.611158 4.941395 17 H 3.838561 5.527229 4.716847 5.941319 6.004423 18 H 3.422199 5.969437 5.896005 4.750188 5.542544 19 H 2.945199 4.947245 5.611897 2.461239 3.734009 16 17 18 19 16 H 0.000000 17 H 2.506161 0.000000 18 H 4.301071 2.468335 0.000000 19 H 4.971176 4.304821 2.491843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063052 0.9059265 0.8414018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8137261408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 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) = -0.393655162554E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054069 -0.000011501 0.000563877 2 6 0.002957125 -0.000133780 0.004010770 3 6 0.001154604 -0.000522320 0.001627691 4 6 0.001510136 -0.000559950 0.001843135 5 6 0.004131925 -0.001328726 0.004458518 6 6 0.000398788 -0.000321535 0.000597927 7 6 -0.000026569 0.000677264 -0.000826494 8 6 -0.000265242 -0.000273094 -0.000769234 9 8 -0.003874383 0.001430793 -0.006443067 10 8 -0.001089589 0.001620039 0.000040524 11 16 -0.005291013 -0.000560445 -0.005376436 12 1 -0.000198673 0.000098627 -0.000289798 13 1 0.000058642 0.000075731 -0.000050554 14 1 -0.000014914 -0.000014035 -0.000078919 15 1 -0.000150388 -0.000010426 -0.000223252 16 1 0.000594685 -0.000156260 0.000629349 17 1 -0.000086547 0.000017408 -0.000047053 18 1 -0.000107987 -0.000024474 -0.000086872 19 1 0.000353467 -0.000003314 0.000419887 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443067 RMS 0.001861714 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005504894 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12208 # 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 -0.522216 -0.358258 1.760580 2 6 0 -0.066394 0.825652 1.276838 3 6 0 1.124065 0.903440 0.407355 4 6 0 1.638625 -0.388588 -0.123441 5 6 0 0.866873 -1.605149 0.212467 6 6 0 -0.052036 -1.611935 1.207843 7 6 0 2.782863 -0.495404 -0.816686 8 6 0 1.721797 2.083774 0.177942 9 8 0 -0.696410 -0.790903 -1.283425 10 8 0 -2.725816 0.516374 -0.350838 11 16 0 -1.395615 0.365563 -0.824975 12 1 0 3.420391 0.342782 -1.056963 13 1 0 3.160885 -1.435030 -1.193837 14 1 0 1.366793 3.019408 0.582899 15 1 0 2.612743 2.196519 -0.421925 16 1 0 1.117398 -2.510309 -0.342301 17 1 0 -0.526758 -2.529981 1.546760 18 1 0 -1.311189 -0.400273 2.513868 19 1 0 -0.477534 1.774169 1.627319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357728 0.000000 3 C 2.476558 1.476226 0.000000 4 C 2.867000 2.518383 1.488575 0.000000 5 C 2.425069 2.812946 2.529258 1.479343 0.000000 6 C 1.448548 2.438606 2.889828 2.475325 1.354701 7 C 4.193406 3.774427 2.491316 1.342117 2.441660 8 C 3.674760 2.447054 1.342797 2.492053 3.786851 9 O 3.079528 3.092753 3.007269 2.638145 2.311827 10 O 3.174732 3.133290 3.942874 4.463072 4.210176 11 S 2.823444 2.529056 2.855999 3.204295 3.174719 12 H 4.896341 4.223442 2.780590 2.140340 3.453454 13 H 4.842856 4.650833 3.490114 2.134962 2.696131 14 H 4.045234 2.710746 2.137066 3.491024 4.666226 15 H 4.595452 3.455842 2.139140 2.778629 4.231216 16 H 3.426625 3.892507 3.495098 2.195740 1.090800 17 H 2.182227 3.397803 3.976410 3.473330 2.139594 18 H 1.091644 2.140713 3.473835 3.956885 3.390004 19 H 2.137054 1.091584 2.193536 3.495828 3.902438 6 7 8 9 10 6 C 0.000000 7 C 3.658143 0.000000 8 C 4.226754 2.960964 0.000000 9 O 2.701061 3.522855 4.030768 0.000000 10 O 3.756100 5.620165 4.745273 2.587891 0.000000 11 S 3.138160 4.266264 3.698155 1.427052 1.420206 12 H 4.583451 1.080154 2.727868 4.276048 6.189072 13 H 4.015249 1.080759 4.041625 3.911733 6.258744 14 H 4.883950 4.039554 1.079550 4.717885 4.887381 15 H 4.925598 2.726028 1.079970 4.540635 5.597155 16 H 2.139532 2.656813 4.662783 2.670575 4.891950 17 H 1.087673 4.547413 5.311911 3.326128 4.209158 18 H 2.181580 5.278532 4.563557 3.866521 3.323846 19 H 3.438416 4.664152 2.652095 3.885863 3.248065 11 12 13 14 15 11 S 0.000000 12 H 4.821644 0.000000 13 H 4.913236 1.801858 0.000000 14 H 4.081164 3.751098 5.120310 0.000000 15 H 4.425131 2.119413 3.752926 1.799780 0.000000 16 H 3.849525 3.735592 2.461134 5.612126 4.939294 17 H 3.842423 5.532823 4.723188 5.942245 6.005996 18 H 3.426588 5.974179 5.900614 4.753362 5.546120 19 H 2.973347 4.944498 5.612127 2.458247 3.731969 16 17 18 19 16 H 0.000000 17 H 2.504433 0.000000 18 H 4.302091 2.467040 0.000000 19 H 4.977947 4.305185 2.491816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983676 0.9000330 0.8385133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3514985643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -0.000050 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) = -0.146980545884E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014336 -0.000060374 0.000546112 2 6 0.002725076 -0.000202955 0.003663414 3 6 0.001196525 -0.000495316 0.001656793 4 6 0.001540254 -0.000519024 0.001840175 5 6 0.003757047 -0.001144157 0.004129793 6 6 0.000417778 -0.000290095 0.000624248 7 6 -0.000043518 0.000633705 -0.000803513 8 6 -0.000270508 -0.000269983 -0.000746747 9 8 -0.003588430 0.001303141 -0.006075219 10 8 -0.001043917 0.001596209 0.000057569 11 16 -0.005091226 -0.000535396 -0.005151574 12 1 -0.000191380 0.000089153 -0.000269583 13 1 0.000046155 0.000073743 -0.000064499 14 1 -0.000023127 -0.000012259 -0.000088241 15 1 -0.000146068 -0.000013109 -0.000210668 16 1 0.000549219 -0.000129047 0.000601139 17 1 -0.000062726 0.000010421 -0.000032754 18 1 -0.000092772 -0.000021196 -0.000073728 19 1 0.000335953 -0.000013462 0.000397286 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075219 RMS 0.001755015 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005156229 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42529 # 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 -0.522252 -0.358312 1.762793 2 6 0 -0.055844 0.824690 1.290998 3 6 0 1.128814 0.901334 0.413981 4 6 0 1.644524 -0.390548 -0.115989 5 6 0 0.881379 -1.609359 0.228572 6 6 0 -0.050237 -1.613213 1.210297 7 6 0 2.782815 -0.493057 -0.819938 8 6 0 1.720742 2.082853 0.175026 9 8 0 -0.706926 -0.787017 -1.301145 10 8 0 -2.728934 0.521132 -0.350631 11 16 0 -1.403070 0.364718 -0.832602 12 1 0 3.412743 0.348033 -1.069832 13 1 0 3.162824 -1.431782 -1.197262 14 1 0 1.365473 3.019023 0.578515 15 1 0 2.606749 2.196112 -0.432086 16 1 0 1.142868 -2.517684 -0.315996 17 1 0 -0.529762 -2.530173 1.545810 18 1 0 -1.315851 -0.401409 2.511048 19 1 0 -0.462432 1.773681 1.645375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356326 0.000000 3 C 2.476292 1.475957 0.000000 4 C 2.868061 2.519457 1.488551 0.000000 5 C 2.426753 2.816332 2.529660 1.478720 0.000000 6 C 1.450113 2.439244 2.889157 2.475108 1.353405 7 C 4.196680 3.774983 2.490503 1.342297 2.441508 8 C 3.675774 2.446350 1.342931 2.491628 3.786796 9 O 3.099292 3.121012 3.026901 2.662911 2.353506 10 O 3.179534 3.151588 3.951128 4.473628 4.231882 11 S 2.834552 2.556613 2.872693 3.220525 3.200277 12 H 4.899681 4.222774 2.779240 2.140542 3.453265 13 H 4.847067 4.652197 3.489518 2.135078 2.696207 14 H 4.046284 2.709774 2.137215 3.490756 4.666768 15 H 4.597089 3.455318 2.139292 2.777878 4.230246 16 H 3.428831 3.897539 3.496105 2.194623 1.090865 17 H 2.182686 3.397739 3.975821 3.473772 2.138769 18 H 1.091578 2.139967 3.474366 3.957936 3.390672 19 H 2.136062 1.091550 2.193031 3.496505 3.906164 6 7 8 9 10 6 C 0.000000 7 C 3.660982 0.000000 8 C 4.227180 2.958592 0.000000 9 O 2.724184 3.535005 4.038416 0.000000 10 O 3.763953 5.623896 4.744988 2.589064 0.000000 11 S 3.148936 4.272887 3.704794 1.425006 1.419393 12 H 4.586688 1.080134 2.724360 4.279430 6.186066 13 H 4.019082 1.080734 4.039237 3.924472 6.264461 14 H 4.884772 4.037232 1.079553 4.723760 4.885381 15 H 4.926252 2.722694 1.080010 4.542550 5.593005 16 H 2.138022 2.653770 4.662615 2.717989 4.922038 17 H 1.087809 4.551898 5.312610 3.342922 4.212281 18 H 2.182247 5.282323 4.566120 3.879730 3.322212 19 H 3.439513 4.663422 2.650238 3.911385 3.269549 11 12 13 14 15 11 S 0.000000 12 H 4.821681 0.000000 13 H 4.920140 1.801788 0.000000 14 H 4.086737 3.747339 5.117961 0.000000 15 H 4.426405 2.114650 3.749178 1.799795 0.000000 16 H 3.880325 3.732685 2.456835 5.612917 4.937236 17 H 3.847064 5.537960 4.729281 5.943160 6.007291 18 H 3.431407 5.978626 5.905233 4.756421 5.549409 19 H 3.001723 4.941842 5.612314 2.455668 3.730169 16 17 18 19 16 H 0.000000 17 H 2.502833 0.000000 18 H 4.303034 2.466021 0.000000 19 H 4.983952 4.305532 2.491732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904735 0.8940853 0.8355728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8890149972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000205 -0.000031 0.000113 Rot= 1.000000 0.000069 -0.000057 -0.000051 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) = -0.247526503813E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032806 -0.000094091 0.000522617 2 6 0.002482789 -0.000248186 0.003311119 3 6 0.001201384 -0.000457861 0.001635183 4 6 0.001530224 -0.000474632 0.001793333 5 6 0.003405432 -0.000985028 0.003798211 6 6 0.000449858 -0.000264267 0.000641329 7 6 -0.000059601 0.000572205 -0.000755082 8 6 -0.000270894 -0.000261789 -0.000697608 9 8 -0.003327223 0.001188499 -0.005682090 10 8 -0.000982385 0.001541164 0.000066461 11 16 -0.004838909 -0.000497700 -0.004877837 12 1 -0.000180949 0.000077702 -0.000246069 13 1 0.000034010 0.000068882 -0.000072402 14 1 -0.000030028 -0.000011198 -0.000092340 15 1 -0.000138671 -0.000014816 -0.000193278 16 1 0.000500024 -0.000104239 0.000563918 17 1 -0.000041745 0.000005178 -0.000020239 18 1 -0.000078250 -0.000018651 -0.000063115 19 1 0.000312128 -0.000021171 0.000367890 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682090 RMS 0.001640284 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106989 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72851 # 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 -0.522075 -0.358565 1.765076 2 6 0 -0.045506 0.823531 1.304723 3 6 0 1.133877 0.899221 0.420962 4 6 0 1.650767 -0.392471 -0.108208 5 6 0 0.895566 -1.613241 0.244471 6 6 0 -0.048185 -1.614457 1.213063 7 6 0 2.782716 -0.490817 -0.823203 8 6 0 1.719624 2.081917 0.172135 9 8 0 -0.717445 -0.783216 -1.318986 10 8 0 -2.732088 0.526048 -0.350386 11 16 0 -1.410681 0.363893 -0.840353 12 1 0 3.405068 0.353051 -1.082495 13 1 0 3.164350 -1.428578 -1.201210 14 1 0 1.363746 3.018676 0.573716 15 1 0 2.600710 2.195636 -0.442074 16 1 0 1.167967 -2.524632 -0.289654 17 1 0 -0.531910 -2.530523 1.545362 18 1 0 -1.320093 -0.402510 2.508472 19 1 0 -0.447441 1.772886 1.663302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355136 0.000000 3 C 2.476054 1.475705 0.000000 4 C 2.869074 2.520392 1.488511 0.000000 5 C 2.428200 2.819150 2.529902 1.478171 0.000000 6 C 1.451397 2.439712 2.888472 2.474964 1.352345 7 C 4.199799 3.775502 2.489743 1.342459 2.441535 8 C 3.676768 2.445807 1.343051 2.491170 3.786621 9 O 3.119284 3.149125 3.047196 2.688326 2.394816 10 O 3.184631 3.169481 3.959788 4.484613 4.253268 11 S 2.846019 2.583858 2.890028 3.237374 3.225628 12 H 4.902806 4.222158 2.777948 2.140703 3.453222 13 H 4.851135 4.653479 3.488970 2.135206 2.696567 14 H 4.047396 2.709063 2.137350 3.490462 4.667146 15 H 4.598613 3.454914 2.139421 2.777077 4.229232 16 H 3.430743 3.901891 3.496985 2.193657 1.090929 17 H 2.183065 3.397672 3.975206 3.474138 2.138086 18 H 1.091514 2.139337 3.474791 3.958930 3.391270 19 H 2.135184 1.091515 2.192547 3.497069 3.909297 6 7 8 9 10 6 C 0.000000 7 C 3.663733 0.000000 8 C 4.227512 2.956319 0.000000 9 O 2.747753 3.547171 4.046200 0.000000 10 O 3.772197 5.627667 4.744629 2.590588 0.000000 11 S 3.160187 4.279650 3.711543 1.423210 1.418618 12 H 4.589731 1.080124 2.720992 4.282773 6.183090 13 H 4.022890 1.080708 4.036940 3.936838 6.269964 14 H 4.885513 4.035022 1.079552 4.729488 4.882931 15 H 4.926757 2.719452 1.080045 4.544523 5.588798 16 H 2.136727 2.651130 4.662389 2.765290 4.951844 17 H 1.087928 4.556011 5.313168 3.360356 4.216310 18 H 2.182808 5.285915 4.568449 3.893271 3.320996 19 H 3.440380 4.662721 2.648631 3.937080 3.290768 11 12 13 14 15 11 S 0.000000 12 H 4.821845 0.000000 13 H 4.926873 1.801732 0.000000 14 H 4.092054 3.743740 5.115721 0.000000 15 H 4.427772 2.110036 3.745518 1.799806 0.000000 16 H 3.911045 3.730185 2.453124 5.613555 4.935273 17 H 3.852469 5.542600 4.735005 5.944007 6.008310 18 H 3.436598 5.982730 5.909720 4.759285 5.552367 19 H 3.030079 4.939348 5.612471 2.453485 3.728612 16 17 18 19 16 H 0.000000 17 H 2.501379 0.000000 18 H 4.303876 2.465208 0.000000 19 H 4.989212 4.305853 2.491623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826311 0.8880987 0.8325758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4267517929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 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) = -0.340768162334E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084387 -0.000116319 0.000497870 2 6 0.002242392 -0.000273741 0.002967471 3 6 0.001176620 -0.000415024 0.001574478 4 6 0.001489539 -0.000429654 0.001714220 5 6 0.003083536 -0.000849827 0.003476004 6 6 0.000490830 -0.000243075 0.000653649 7 6 -0.000070891 0.000500278 -0.000687771 8 6 -0.000265057 -0.000250047 -0.000628514 9 8 -0.003097531 0.001084851 -0.005290614 10 8 -0.000913979 0.001463833 0.000069886 11 16 -0.004558714 -0.000447677 -0.004580333 12 1 -0.000168625 0.000065371 -0.000221405 13 1 0.000023484 0.000062052 -0.000074516 14 1 -0.000035114 -0.000010839 -0.000091590 15 1 -0.000129133 -0.000015520 -0.000173099 16 1 0.000450993 -0.000082638 0.000522272 17 1 -0.000023145 0.000001197 -0.000008842 18 1 -0.000064438 -0.000016712 -0.000054114 19 1 0.000284845 -0.000026507 0.000334947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290614 RMS 0.001524029 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005224999 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03173 # 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 -0.521633 -0.358983 1.767435 2 6 0 -0.035405 0.822213 1.317994 3 6 0 1.139182 0.897123 0.428188 4 6 0 1.657288 -0.394351 -0.100184 5 6 0 0.909504 -1.616852 0.260187 6 6 0 -0.045791 -1.615688 1.216159 7 6 0 2.782582 -0.488737 -0.826401 8 6 0 1.718464 2.080974 0.169355 9 8 0 -0.728077 -0.779473 -1.336984 10 8 0 -2.735267 0.531078 -0.350112 11 16 0 -1.418433 0.363110 -0.848217 12 1 0 3.397434 0.357753 -1.094866 13 1 0 3.165501 -1.425517 -1.205467 14 1 0 1.361652 3.018337 0.568682 15 1 0 2.594705 2.195121 -0.451724 16 1 0 1.192621 -2.531152 -0.263410 17 1 0 -0.533185 -2.531016 1.545458 18 1 0 -1.323890 -0.403599 2.506122 19 1 0 -0.432725 1.771823 1.680909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.475822 1.475473 0.000000 4 C 2.870009 2.521203 1.488461 0.000000 5 C 2.429442 2.821498 2.530030 1.477687 0.000000 6 C 1.452459 2.440049 2.887781 2.474854 1.351471 7 C 4.202697 3.775986 2.489049 1.342604 2.441667 8 C 3.677674 2.445385 1.343155 2.490708 3.786369 9 O 3.139562 3.177122 3.068137 2.714399 2.435946 10 O 3.190045 3.186941 3.968766 4.495935 4.274392 11 S 2.857850 2.610749 2.907882 3.254745 3.250862 12 H 4.905667 4.221611 2.776746 2.140832 3.453264 13 H 4.854956 4.654669 3.488474 2.135336 2.697085 14 H 4.048463 2.708540 2.137470 3.490160 4.667396 15 H 4.599965 3.454599 2.139530 2.776273 4.228222 16 H 3.432393 3.905630 3.497747 2.192824 1.090987 17 H 2.183377 3.397598 3.974575 3.474428 2.137515 18 H 1.091451 2.138799 3.475114 3.959841 3.391793 19 H 2.134414 1.091480 2.192099 3.497536 3.911924 6 7 8 9 10 6 C 0.000000 7 C 3.666301 0.000000 8 C 4.227731 2.954199 0.000000 9 O 2.771879 3.559486 4.054230 0.000000 10 O 3.780885 5.631477 4.744233 2.592350 0.000000 11 S 3.171976 4.286566 3.718419 1.421612 1.417877 12 H 4.592506 1.080122 2.717846 4.286227 6.180189 13 H 4.026516 1.080682 4.034790 3.949002 6.275266 14 H 4.886134 4.032972 1.079549 4.735176 4.880101 15 H 4.927100 2.716390 1.080077 4.546732 5.584619 16 H 2.135618 2.648847 4.662135 2.812476 4.981273 17 H 1.088034 4.559707 5.313572 3.378515 4.221229 18 H 2.183277 5.289241 4.570505 3.907140 3.320193 19 H 3.441066 4.662074 2.647260 3.962830 3.311525 11 12 13 14 15 11 S 0.000000 12 H 4.822183 0.000000 13 H 4.933484 1.801688 0.000000 14 H 4.097158 3.740389 5.113640 0.000000 15 H 4.429306 2.105689 3.742053 1.799815 0.000000 16 H 3.941618 3.728041 2.449929 5.614069 4.933453 17 H 3.858667 5.546717 4.740252 5.944730 6.009060 18 H 3.442147 5.986458 5.913953 4.761875 5.554961 19 H 3.058198 4.937068 5.612608 2.451659 3.727283 16 17 18 19 16 H 0.000000 17 H 2.500082 0.000000 18 H 4.304605 2.464547 0.000000 19 H 4.993768 4.306142 2.491508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748439 0.8820806 0.8295140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9646445543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 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) = -0.426780168607E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-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 0.000137537 -0.000130520 0.000475172 2 6 0.002010673 -0.000284150 0.002639508 3 6 0.001129515 -0.000370728 0.001485699 4 6 0.001426574 -0.000385921 0.001612866 5 6 0.002791562 -0.000735082 0.003168893 6 6 0.000536428 -0.000225679 0.000664439 7 6 -0.000074888 0.000424447 -0.000607770 8 6 -0.000251994 -0.000236043 -0.000546110 9 8 -0.002899496 0.000990579 -0.004915072 10 8 -0.000844313 0.001371705 0.000070042 11 16 -0.004267698 -0.000388117 -0.004276231 12 1 -0.000155250 0.000053017 -0.000196838 13 1 0.000015266 0.000054106 -0.000071782 14 1 -0.000038168 -0.000011013 -0.000086845 15 1 -0.000118113 -0.000015367 -0.000151640 16 1 0.000404214 -0.000064322 0.000479145 17 1 -0.000006552 -0.000001924 0.000001914 18 1 -0.000051351 -0.000015268 -0.000045989 19 1 0.000256055 -0.000029719 0.000300599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915072 RMS 0.001410244 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419451 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33495 # 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 -0.520877 -0.359539 1.769892 2 6 0 -0.025570 0.820769 1.330782 3 6 0 1.144666 0.895059 0.435559 4 6 0 1.664025 -0.396180 -0.091999 5 6 0 0.923245 -1.620236 0.275731 6 6 0 -0.042976 -1.616921 1.219616 7 6 0 2.782443 -0.486857 -0.829458 8 6 0 1.717295 2.080029 0.166766 9 8 0 -0.738925 -0.775773 -1.355180 10 8 0 -2.738467 0.536181 -0.349813 11 16 0 -1.426314 0.362390 -0.856188 12 1 0 3.389910 0.362080 -1.106870 13 1 0 3.166348 -1.422682 -1.209815 14 1 0 1.359254 3.017976 0.563600 15 1 0 2.588819 2.194595 -0.460885 16 1 0 1.216789 -2.537254 -0.237371 17 1 0 -0.533547 -2.531646 1.546170 18 1 0 -1.327200 -0.404694 2.504016 19 1 0 -0.418429 1.770530 1.698023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353246 0.000000 3 C 2.475580 1.475261 0.000000 4 C 2.870849 2.521904 1.488405 0.000000 5 C 2.430506 2.823453 2.530076 1.477259 0.000000 6 C 1.453341 2.440286 2.887089 2.474751 1.350745 7 C 4.205324 3.776434 2.488428 1.342731 2.441845 8 C 3.678440 2.445045 1.343245 2.490263 3.786074 9 O 3.160201 3.205030 3.089715 2.741147 2.477054 10 O 3.195805 3.203935 3.977980 4.507516 4.295297 11 S 2.870069 2.637240 2.926138 3.272554 3.276046 12 H 4.908233 4.221142 2.775658 2.140935 3.453347 13 H 4.858452 4.655754 3.488034 2.135461 2.697663 14 H 4.049401 2.708140 2.137573 3.489865 4.667546 15 H 4.601106 3.454344 2.139622 2.775507 4.227254 16 H 3.433807 3.908821 3.498402 2.192111 1.091038 17 H 2.183635 3.397517 3.973936 3.474641 2.137036 18 H 1.091391 2.138336 3.475341 3.960655 3.392241 19 H 2.133742 1.091444 2.191696 3.497917 3.914115 6 7 8 9 10 6 C 0.000000 7 C 3.668616 0.000000 8 C 4.227823 2.952272 0.000000 9 O 2.796686 3.572098 4.062628 0.000000 10 O 3.790069 5.635345 4.743853 2.594255 0.000000 11 S 3.184377 4.293666 3.725453 1.420180 1.417168 12 H 4.594964 1.080124 2.714984 4.289947 6.177415 13 H 4.029842 1.080659 4.032830 3.961158 6.280413 14 H 4.886602 4.031121 1.079544 4.740950 4.876982 15 H 4.927279 2.713581 1.080104 4.549365 5.580560 16 H 2.134674 2.646879 4.661882 2.859568 5.010259 17 H 1.088127 4.562955 5.313812 3.397515 4.227054 18 H 2.183668 5.292255 4.572257 3.921373 3.319828 19 H 3.441607 4.661495 2.646102 3.988537 3.331640 11 12 13 14 15 11 S 0.000000 12 H 4.822744 0.000000 13 H 4.940049 1.801653 0.000000 14 H 4.102113 3.737354 5.111755 0.000000 15 H 4.431087 2.101703 3.738867 1.799821 0.000000 16 H 3.972010 3.726208 2.447182 5.614485 4.931817 17 H 3.865722 5.550296 4.744942 5.945288 6.009558 18 H 3.448074 5.989789 5.917839 4.764129 5.557171 19 H 3.085885 4.935038 5.612731 2.450142 3.726158 16 17 18 19 16 H 0.000000 17 H 2.498944 0.000000 18 H 4.305217 2.463997 0.000000 19 H 4.997668 4.306394 2.491403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671142 0.8760325 0.8263761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5023095902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 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) = -0.505824060224E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-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 0.000189713 -0.000139524 0.000456579 2 6 0.001791265 -0.000283404 0.002330834 3 6 0.001066597 -0.000327766 0.001378582 4 6 0.001348332 -0.000344550 0.001497692 5 6 0.002527129 -0.000637118 0.002879107 6 6 0.000582812 -0.000211430 0.000675583 7 6 -0.000070552 0.000349892 -0.000520546 8 6 -0.000231309 -0.000220799 -0.000456464 9 8 -0.002729745 0.000904586 -0.004561777 10 8 -0.000776636 0.001270954 0.000068573 11 16 -0.003977482 -0.000322961 -0.003976996 12 1 -0.000141353 0.000041293 -0.000173076 13 1 0.000009572 0.000045792 -0.000065444 14 1 -0.000039200 -0.000011484 -0.000079168 15 1 -0.000106058 -0.000014598 -0.000130013 16 1 0.000360662 -0.000049061 0.000436287 17 1 0.000008263 -0.000004479 0.000012272 18 1 -0.000039055 -0.000014236 -0.000038264 19 1 0.000227043 -0.000031105 0.000266237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561777 RMS 0.001301351 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629757 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63817 # 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 -0.519761 -0.360219 1.772475 2 6 0 -0.016032 0.819226 1.343051 3 6 0 1.150265 0.893043 0.442980 4 6 0 1.670919 -0.397955 -0.083728 5 6 0 0.936819 -1.623425 0.291100 6 6 0 -0.039669 -1.618173 1.223473 7 6 0 2.782339 -0.485205 -0.832298 8 6 0 1.716159 2.079084 0.164446 9 8 0 -0.750084 -0.772106 -1.373614 10 8 0 -2.741688 0.541318 -0.349490 11 16 0 -1.434317 0.361755 -0.864265 12 1 0 3.382567 0.365992 -1.118428 13 1 0 3.166988 -1.420132 -1.214051 14 1 0 1.356637 3.017570 0.558643 15 1 0 2.583144 2.194078 -0.469422 16 1 0 1.240434 -2.542952 -0.211634 17 1 0 -0.532938 -2.532414 1.547584 18 1 0 -1.329972 -0.405812 2.502191 19 1 0 -0.404689 1.769045 1.714478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352492 0.000000 3 C 2.475319 1.475068 0.000000 4 C 2.871584 2.522505 1.488347 0.000000 5 C 2.431417 2.825078 2.530066 1.476880 0.000000 6 C 1.454077 2.440444 2.886402 2.474635 1.350140 7 C 4.207651 3.776846 2.487884 1.342842 2.442030 8 C 3.679034 2.444758 1.343321 2.489851 3.785760 9 O 3.181285 3.232868 3.111922 2.768583 2.518265 10 O 3.201947 3.220424 3.987357 4.519288 4.316003 11 S 2.882716 2.663279 2.944693 3.290728 3.301225 12 H 4.910485 4.220756 2.774698 2.141017 3.453437 13 H 4.861571 4.656728 3.487649 2.135579 2.698233 14 H 4.050150 2.707810 2.137659 3.489588 4.667618 15 H 4.602016 3.454127 2.139699 2.774806 4.226358 16 H 3.435011 3.911521 3.498958 2.191504 1.091080 17 H 2.183845 3.397427 3.973295 3.474778 2.136633 18 H 1.091332 2.137933 3.475478 3.961362 3.392617 19 H 2.133159 1.091407 2.191340 3.498226 3.915929 6 7 8 9 10 6 C 0.000000 7 C 3.670633 0.000000 8 C 4.227786 2.950562 0.000000 9 O 2.822300 3.585157 4.071519 0.000000 10 O 3.799805 5.639302 4.743548 2.596227 0.000000 11 S 3.197468 4.300994 3.732689 1.418890 1.416493 12 H 4.597076 1.080129 2.712446 4.294088 6.174828 13 H 4.032790 1.080638 4.031088 3.973519 6.285475 14 H 4.886899 4.029488 1.079539 4.746949 4.873683 15 H 4.927301 2.711073 1.080127 4.552605 5.576722 16 H 2.133873 2.645188 4.661649 2.906588 5.038752 17 H 1.088209 4.565739 5.313889 3.417489 4.233827 18 H 2.183992 5.294924 4.573693 3.936026 3.319953 19 H 3.442030 4.660994 2.645131 4.014107 3.350946 11 12 13 14 15 11 S 0.000000 12 H 4.823586 0.000000 13 H 4.946663 1.801625 0.000000 14 H 4.106999 3.734679 5.110089 0.000000 15 H 4.433204 2.098139 3.736022 1.799827 0.000000 16 H 4.002192 3.724643 2.444826 5.614823 4.930393 17 H 3.873720 5.553337 4.749027 5.945655 6.009826 18 H 3.454428 5.992711 5.921313 4.766003 5.558991 19 H 3.112959 4.933277 5.612843 2.448885 3.725214 16 17 18 19 16 H 0.000000 17 H 2.497961 0.000000 18 H 4.305718 2.463529 0.000000 19 H 5.000966 4.306605 2.491313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594446 0.8699525 0.8231493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0392289375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 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) = -0.578272157128E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-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 0.000238833 -0.000145435 0.000442988 2 6 0.001586020 -0.000274727 0.002043334 3 6 0.000993445 -0.000287926 0.001261292 4 6 0.001260422 -0.000306177 0.001375564 5 6 0.002287166 -0.000552745 0.002607096 6 6 0.000626708 -0.000199786 0.000687736 7 6 -0.000058067 0.000280374 -0.000430761 8 6 -0.000203301 -0.000205065 -0.000364787 9 8 -0.002583207 0.000826084 -0.004232192 10 8 -0.000712615 0.001166543 0.000066612 11 16 -0.003695803 -0.000256290 -0.003690009 12 1 -0.000127275 0.000030666 -0.000150496 13 1 0.000006280 0.000037683 -0.000056767 14 1 -0.000038378 -0.000012038 -0.000069640 15 1 -0.000093314 -0.000013458 -0.000109007 16 1 0.000320682 -0.000036533 0.000394663 17 1 0.000021403 -0.000006648 0.000022276 18 1 -0.000027656 -0.000013556 -0.000030687 19 1 0.000198658 -0.000030967 0.000232787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232192 RMS 0.001198749 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813724 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.94139 # 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 -0.518244 -0.361010 1.775220 2 6 0 -0.006827 0.817607 1.354762 3 6 0 1.155923 0.891082 0.450367 4 6 0 1.677920 -0.399671 -0.075443 5 6 0 0.950242 -1.626439 0.306277 6 6 0 -0.035810 -1.619456 1.227775 7 6 0 2.782318 -0.483796 -0.834854 8 6 0 1.715110 2.078138 0.162462 9 8 0 -0.761637 -0.768466 -1.392313 10 8 0 -2.744929 0.546456 -0.349144 11 16 0 -1.442437 0.361223 -0.872447 12 1 0 3.375479 0.369468 -1.129461 13 1 0 3.167530 -1.417903 -1.217992 14 1 0 1.353899 3.017098 0.553963 15 1 0 2.577782 2.193582 -0.477213 16 1 0 1.263518 -2.548258 -0.186302 17 1 0 -0.531298 -2.533322 1.549799 18 1 0 -1.332150 -0.406968 2.500705 19 1 0 -0.391631 1.767408 1.730114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475037 1.474896 0.000000 4 C 2.872209 2.523018 1.488287 0.000000 5 C 2.432192 2.826422 2.530016 1.476545 0.000000 6 C 1.454691 2.440541 2.885722 2.474495 1.349632 7 C 4.209665 3.777221 2.487417 1.342937 2.442195 8 C 3.679443 2.444501 1.343384 2.489481 3.785445 9 O 3.202894 3.260642 3.134742 2.796711 2.559659 10 O 3.208511 3.236358 3.996827 4.531187 4.336512 11 S 2.895841 2.688814 2.963455 3.309199 3.326425 12 H 4.912418 4.220449 2.773872 2.141083 3.453515 13 H 4.864286 4.657586 3.487319 2.135686 2.698750 14 H 4.050680 2.707511 2.137726 3.489334 4.667625 15 H 4.602692 3.453932 2.139765 2.774190 4.225554 16 H 3.436029 3.913783 3.499426 2.190992 1.091112 17 H 2.184016 3.397327 3.972658 3.474842 2.136292 18 H 1.091276 2.137580 3.475533 3.961958 3.392925 19 H 2.132658 1.091369 2.191032 3.498472 3.917414 6 7 8 9 10 6 C 0.000000 7 C 3.672330 0.000000 8 C 4.227625 2.949081 0.000000 9 O 2.848837 3.598808 4.081023 0.000000 10 O 3.810140 5.643385 4.743388 2.598205 0.000000 11 S 3.211327 4.308599 3.740178 1.417726 1.415854 12 H 4.598834 1.080135 2.710248 4.298804 6.172488 13 H 4.035318 1.080619 4.029575 3.986290 6.290530 14 H 4.887019 4.028083 1.079534 4.753312 4.870324 15 H 4.927181 2.708892 1.080145 4.556628 5.573210 16 H 2.133199 2.643743 4.661449 2.953536 5.066697 17 H 1.088283 4.568061 5.313814 3.438575 4.241600 18 H 2.184257 5.297236 4.574814 3.951172 3.320633 19 H 3.442354 4.660572 2.644323 4.039445 3.369280 11 12 13 14 15 11 S 0.000000 12 H 4.824774 0.000000 13 H 4.953432 1.801603 0.000000 14 H 4.111911 3.732379 5.108651 0.000000 15 H 4.435754 2.095028 3.733548 1.799831 0.000000 16 H 4.032129 3.723312 2.442816 5.615100 4.929195 17 H 3.882762 5.555856 4.752490 5.945824 6.009890 18 H 3.461277 5.995226 5.924341 4.767483 5.560434 19 H 3.139248 4.931787 5.612946 2.447842 3.724423 16 17 18 19 16 H 0.000000 17 H 2.497125 0.000000 18 H 4.306114 2.463122 0.000000 19 H 5.003713 4.306774 2.491245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518400 0.8638371 0.8198202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5749029203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 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) = -0.644558437381E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283261 -0.000149610 0.000434327 2 6 0.001395878 -0.000260636 0.001778077 3 6 0.000914621 -0.000252170 0.001140387 4 6 0.001167262 -0.000271068 0.001251845 5 6 0.002068691 -0.000479458 0.002352545 6 6 0.000665465 -0.000190255 0.000700519 7 6 -0.000038533 0.000218287 -0.000342244 8 6 -0.000168938 -0.000189338 -0.000275276 9 8 -0.002454270 0.000754416 -0.003924984 10 8 -0.000652883 0.001062327 0.000064836 11 16 -0.003427605 -0.000191714 -0.003419746 12 1 -0.000113257 0.000021427 -0.000129319 13 1 0.000005057 0.000030193 -0.000046868 14 1 -0.000035980 -0.000012498 -0.000059211 15 1 -0.000080193 -0.000012154 -0.000089192 16 1 0.000284306 -0.000026444 0.000354783 17 1 0.000032893 -0.000008526 0.000031813 18 1 -0.000017261 -0.000013169 -0.000023188 19 1 0.000171486 -0.000029610 0.000200896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924984 RMS 0.001103136 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005941091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24460 # 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 -0.516294 -0.361909 1.778169 2 6 0 0.002008 0.815933 1.365869 3 6 0 1.161589 0.889185 0.457647 4 6 0 1.684977 -0.401325 -0.067208 5 6 0 0.963512 -1.629295 0.321232 6 6 0 -0.031351 -1.620785 1.232566 7 6 0 2.782431 -0.482634 -0.837064 8 6 0 1.714206 2.077189 0.160870 9 8 0 -0.773646 -0.764854 -1.411295 10 8 0 -2.748191 0.551562 -0.348768 11 16 0 -1.450673 0.360808 -0.880739 12 1 0 3.368726 0.372506 -1.139884 13 1 0 3.168089 -1.416011 -1.221485 14 1 0 1.351149 3.016549 0.549688 15 1 0 2.572841 2.193109 -0.484151 16 1 0 1.285996 -2.553181 -0.161481 17 1 0 -0.528573 -2.534379 1.552907 18 1 0 -1.333682 -0.408180 2.499625 19 1 0 -0.379372 1.765657 1.744781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351273 0.000000 3 C 2.474734 1.474741 0.000000 4 C 2.872728 2.523452 1.488228 0.000000 5 C 2.432850 2.827524 2.529937 1.476249 0.000000 6 C 1.455205 2.440589 2.885057 2.474324 1.349205 7 C 4.211366 3.777557 2.487025 1.343017 2.442325 8 C 3.679672 2.444261 1.343435 2.489158 3.785140 9 O 3.225101 3.288338 3.158151 2.825518 2.601273 10 O 3.215534 3.251687 4.006329 4.543155 4.356808 11 S 2.909498 2.713793 2.982343 3.327909 3.351646 12 H 4.914039 4.220215 2.773178 2.141135 3.453567 13 H 4.866594 4.658330 3.487041 2.135782 2.699190 14 H 4.050986 2.707221 2.137775 3.489106 4.667582 15 H 4.603147 3.453747 2.139821 2.773667 4.224849 16 H 3.436883 3.915655 3.499811 2.190562 1.091134 17 H 2.184152 3.397218 3.972031 3.474838 2.136005 18 H 1.091221 2.137270 3.475515 3.962447 3.393172 19 H 2.132229 1.091330 2.190771 3.498664 3.918613 6 7 8 9 10 6 C 0.000000 7 C 3.673708 0.000000 8 C 4.227353 2.947825 0.000000 9 O 2.876390 3.613181 4.091249 0.000000 10 O 3.821116 5.647635 4.743444 2.600143 0.000000 11 S 3.226026 4.316535 3.747982 1.416675 1.415251 12 H 4.600245 1.080142 2.708384 4.304242 6.170462 13 H 4.037415 1.080604 4.028291 3.999664 6.295661 14 H 4.886972 4.026900 1.079530 4.760169 4.867029 15 H 4.926938 2.707041 1.080159 4.561591 5.570134 16 H 2.132636 2.642517 4.661288 3.000380 5.094034 17 H 1.088348 4.569942 5.313604 3.460892 4.250425 18 H 2.184472 5.299191 4.575637 3.966881 3.321940 19 H 3.442597 4.660229 2.643652 4.064449 3.386484 11 12 13 14 15 11 S 0.000000 12 H 4.826375 0.000000 13 H 4.960459 1.801585 0.000000 14 H 4.116951 3.730446 5.107437 0.000000 15 H 4.438836 2.092370 3.731451 1.799835 0.000000 16 H 4.061776 3.722188 2.441114 5.615327 4.928220 17 H 3.892944 5.557881 4.755345 5.945805 6.009785 18 H 3.468702 5.997345 5.926916 4.768578 5.561524 19 H 3.164592 4.930558 5.613041 2.446974 3.723764 16 17 18 19 16 H 0.000000 17 H 2.496426 0.000000 18 H 4.306418 2.462763 0.000000 19 H 5.005961 4.306900 2.491197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443078 0.8576838 0.8163761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089671856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 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) = -0.705145063466E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 0.000321822 -0.000152802 0.000429788 2 6 0.001221342 -0.000243084 0.001535756 3 6 0.000833785 -0.000220846 0.001020880 4 6 0.001072239 -0.000239274 0.001130521 5 6 0.001869169 -0.000415419 0.002114932 6 6 0.000697024 -0.000182301 0.000712791 7 6 -0.000013622 0.000164855 -0.000258016 8 6 -0.000129757 -0.000173910 -0.000191100 9 8 -0.002337495 0.000688912 -0.003637403 10 8 -0.000597456 0.000961163 0.000063551 11 16 -0.003175801 -0.000132033 -0.003168633 12 1 -0.000099491 0.000013712 -0.000109692 13 1 0.000005460 0.000023578 -0.000036647 14 1 -0.000032342 -0.000012750 -0.000048634 15 1 -0.000067014 -0.000010833 -0.000070954 16 1 0.000251413 -0.000018472 0.000316940 17 1 0.000042719 -0.000010131 0.000040680 18 1 -0.000007964 -0.000013018 -0.000015812 19 1 0.000145969 -0.000027350 0.000171051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637403 RMS 0.001014718 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54780 # 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 -0.513885 -0.362913 1.781362 2 6 0 0.010441 0.814222 1.376336 3 6 0 1.167216 0.887355 0.464757 4 6 0 1.692047 -0.402914 -0.059082 5 6 0 0.976613 -1.632002 0.335925 6 6 0 -0.026261 -1.622170 1.237885 7 6 0 2.782729 -0.481710 -0.838876 8 6 0 1.713509 2.076237 0.159718 9 8 0 -0.786156 -0.761269 -1.430551 10 8 0 -2.751476 0.556611 -0.348358 11 16 0 -1.459024 0.360521 -0.889148 12 1 0 3.362386 0.375120 -1.149615 13 1 0 3.168775 -1.414452 -1.224411 14 1 0 1.348500 3.015915 0.545920 15 1 0 2.568427 2.192653 -0.490149 16 1 0 1.307817 -2.557732 -0.137289 17 1 0 -0.524720 -2.535591 1.556993 18 1 0 -1.334523 -0.409462 2.499019 19 1 0 -0.368017 1.763829 1.758347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350781 0.000000 3 C 2.474413 1.474603 0.000000 4 C 2.873147 2.523816 1.488170 0.000000 5 C 2.433404 2.828419 2.529839 1.475985 0.000000 6 C 1.455634 2.440598 2.884411 2.474124 1.348846 7 C 4.212769 3.777855 2.486701 1.343083 2.442413 8 C 3.679737 2.444030 1.343475 2.488880 3.784851 9 O 3.247953 3.315924 3.182108 2.854967 2.643098 10 O 3.223049 3.266361 4.015805 4.555136 4.376861 11 S 2.923742 2.738172 3.001291 3.346803 3.376874 12 H 4.915363 4.220044 2.772607 2.141175 3.453589 13 H 4.868510 4.658965 3.486810 2.135866 2.699546 14 H 4.051084 2.706926 2.137808 3.488904 4.667497 15 H 4.603404 3.453568 2.139870 2.773234 4.224246 16 H 3.437593 3.917182 3.500121 2.190203 1.091148 17 H 2.184259 3.397098 3.971421 3.474776 2.135763 18 H 1.091168 2.136995 3.475436 3.962835 3.393366 19 H 2.131863 1.091291 2.190553 3.498812 3.919563 6 7 8 9 10 6 C 0.000000 7 C 3.674780 0.000000 8 C 4.226991 2.946780 0.000000 9 O 2.905020 3.628384 4.102282 0.000000 10 O 3.832760 5.652092 4.743785 2.602005 0.000000 11 S 3.241626 4.324852 3.756164 1.415726 1.414686 12 H 4.601331 1.080148 2.706832 4.310534 6.168813 13 H 4.039097 1.080591 4.027223 4.013804 6.300947 14 H 4.886780 4.025923 1.079528 4.767632 4.863919 15 H 4.926599 2.705504 1.080169 4.567629 5.567594 16 H 2.132169 2.641487 4.661165 3.047052 5.120697 17 H 1.088407 4.571415 5.313285 3.484535 4.260342 18 H 2.184644 5.300805 4.576192 3.983214 3.323945 19 H 3.442770 4.659958 2.643097 4.089013 3.402419 11 12 13 14 15 11 S 0.000000 12 H 4.828462 0.000000 13 H 4.967842 1.801569 0.000000 14 H 4.122224 3.728856 5.106430 0.000000 15 H 4.442552 2.090141 3.729714 1.799839 0.000000 16 H 4.091076 3.721247 2.439690 5.615512 4.927454 17 H 3.904356 5.559456 4.757632 5.945624 6.009546 18 H 3.476788 5.999088 5.929050 4.769321 5.562297 19 H 3.188855 4.929569 5.613129 2.446248 3.723215 16 17 18 19 16 H 0.000000 17 H 2.495851 0.000000 18 H 4.306640 2.462442 0.000000 19 H 5.007768 4.306984 2.491169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368580 0.8514919 0.8128052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6412733944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000244 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 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) = -0.760498422829E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-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 0.000353762 -0.000155240 0.000428123 2 6 0.001062703 -0.000223625 0.001316842 3 6 0.000753800 -0.000193856 0.000906417 4 6 0.000977951 -0.000210686 0.001014425 5 6 0.001686556 -0.000359260 0.001893815 6 6 0.000719919 -0.000175374 0.000722961 7 6 0.000014700 0.000120376 -0.000180370 8 6 -0.000087684 -0.000158929 -0.000114455 9 8 -0.002228089 0.000628828 -0.003366251 10 8 -0.000546026 0.000865034 0.000062787 11 16 -0.002941827 -0.000079102 -0.002937658 12 1 -0.000086149 0.000007543 -0.000091729 13 1 0.000007013 0.000017955 -0.000026772 14 1 -0.000027828 -0.000012739 -0.000038465 15 1 -0.000054120 -0.000009580 -0.000054535 16 1 0.000221826 -0.000012367 0.000281314 17 1 0.000050864 -0.000011432 0.000048620 18 1 0.000000174 -0.000013033 -0.000008683 19 1 0.000122456 -0.000024513 0.000143616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366251 RMS 0.000933358 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962453 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85099 # 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 -0.511003 -0.364022 1.784835 2 6 0 0.018441 0.812490 1.386132 3 6 0 1.172766 0.885595 0.471649 4 6 0 1.699089 -0.404438 -0.051116 5 6 0 0.989523 -1.634566 0.350309 6 6 0 -0.020526 -1.623618 1.243758 7 6 0 2.783259 -0.481011 -0.840250 8 6 0 1.713079 2.075277 0.159037 9 8 0 -0.799185 -0.757719 -1.450052 10 8 0 -2.754779 0.561581 -0.347908 11 16 0 -1.467492 0.360365 -0.897682 12 1 0 3.356534 0.377334 -1.158575 13 1 0 3.169689 -1.413210 -1.226683 14 1 0 1.346062 3.015199 0.542733 15 1 0 2.564639 2.192205 -0.495142 16 1 0 1.328926 -2.561920 -0.113842 17 1 0 -0.519722 -2.536961 1.562115 18 1 0 -1.334639 -0.410828 2.498954 19 1 0 -0.357645 1.761959 1.770707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474081 1.474480 0.000000 4 C 2.873474 2.524118 1.488114 0.000000 5 C 2.433870 2.829136 2.529725 1.475751 0.000000 6 C 1.455993 2.440576 2.883790 2.473898 1.348543 7 C 4.213896 3.778114 2.486438 1.343139 2.442460 8 C 3.679666 2.443807 1.343506 2.488644 3.784581 9 O 3.271474 3.343354 3.206557 2.884996 2.685077 10 O 3.231077 3.280335 4.025204 4.567080 4.396631 11 S 2.938623 2.761924 3.020248 3.365833 3.402081 12 H 4.916412 4.219924 2.772147 2.141205 3.453580 13 H 4.870065 4.659497 3.486622 2.135941 2.699820 14 H 4.051005 2.706627 2.137826 3.488725 4.667383 15 H 4.603494 3.453394 2.139912 2.772885 4.223736 16 H 3.438178 3.918410 3.500363 2.189904 1.091154 17 H 2.184341 3.396971 3.970834 3.474664 2.135559 18 H 1.091116 2.136751 3.475307 3.963130 3.393514 19 H 2.131552 1.091252 2.190372 3.498924 3.920303 6 7 8 9 10 6 C 0.000000 7 C 3.675575 0.000000 8 C 4.226563 2.945924 0.000000 9 O 2.934741 3.644494 4.114184 0.000000 10 O 3.845079 5.656789 4.744473 2.603771 0.000000 11 S 3.258169 4.333601 3.764786 1.414871 1.414159 12 H 4.602124 1.080153 2.705560 4.317789 6.167599 13 H 4.040399 1.080580 4.026348 4.028836 6.306454 14 H 4.886474 4.025129 1.079526 4.775792 4.861109 15 H 4.926190 2.704251 1.080175 4.574846 5.565682 16 H 2.131785 2.640632 4.661076 3.093453 5.146619 17 H 1.088459 4.572524 5.312887 3.509552 4.271373 18 H 2.184781 5.302103 4.576518 4.000212 3.326710 19 H 3.442885 4.659752 2.642640 4.113032 3.416970 11 12 13 14 15 11 S 0.000000 12 H 4.831105 0.000000 13 H 4.975667 1.801554 0.000000 14 H 4.127835 3.727570 5.105610 0.000000 15 H 4.446994 2.088299 3.728304 1.799843 0.000000 16 H 4.119965 3.720467 2.438515 5.615660 4.926872 17 H 3.917061 5.560632 4.759408 5.945315 6.009209 18 H 3.485617 6.000485 5.930777 4.769761 5.562801 19 H 3.211935 4.928794 5.613211 2.445639 3.722758 16 17 18 19 16 H 0.000000 17 H 2.495387 0.000000 18 H 4.306794 2.462153 0.000000 19 H 5.009189 4.307028 2.491157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295033 0.8452641 0.8090982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1719249574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 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) = -0.811071619427E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378710 -0.000156787 0.000427860 2 6 0.000920101 -0.000203510 0.001121576 3 6 0.000676851 -0.000170820 0.000799508 4 6 0.000886426 -0.000185111 0.000905405 5 6 0.001519234 -0.000310006 0.001688964 6 6 0.000733272 -0.000168923 0.000729249 7 6 0.000044411 0.000084498 -0.000110913 8 6 -0.000044820 -0.000144478 -0.000046698 9 8 -0.002122152 0.000573323 -0.003108567 10 8 -0.000498153 0.000775166 0.000062398 11 16 -0.002726106 -0.000033823 -0.002726788 12 1 -0.000073412 0.000002822 -0.000075526 13 1 0.000009269 0.000013343 -0.000017689 14 1 -0.000022803 -0.000012456 -0.000029056 15 1 -0.000041856 -0.000008434 -0.000040071 16 1 0.000195338 -0.000007862 0.000248063 17 1 0.000057330 -0.000012379 0.000055376 18 1 0.000007133 -0.000013136 -0.000001954 19 1 0.000101227 -0.000021427 0.000118862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108567 RMS 0.000858692 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005849712 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15419 # 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 -0.507643 -0.365233 1.788619 2 6 0 0.025992 0.810751 1.395244 3 6 0 1.178209 0.883906 0.478286 4 6 0 1.706065 -0.405894 -0.043351 5 6 0 1.002210 -1.636992 0.364335 6 6 0 -0.014152 -1.625134 1.250193 7 6 0 2.784062 -0.480512 -0.841161 8 6 0 1.712967 2.074311 0.158849 9 8 0 -0.812731 -0.754214 -1.469748 10 8 0 -2.758098 0.566453 -0.347411 11 16 0 -1.476082 0.360342 -0.906353 12 1 0 3.351237 0.379183 -1.166702 13 1 0 3.170915 -1.412253 -1.228249 14 1 0 1.343932 3.014406 0.540178 15 1 0 2.561556 2.191754 -0.499093 16 1 0 1.349272 -2.565756 -0.091254 17 1 0 -0.513588 -2.538489 1.568303 18 1 0 -1.334008 -0.412290 2.499484 19 1 0 -0.348309 1.760079 1.781796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473746 1.474370 0.000000 4 C 2.873722 2.524367 1.488059 0.000000 5 C 2.434259 2.829704 2.529602 1.475541 0.000000 6 C 1.456292 2.440530 2.883201 2.473651 1.348287 7 C 4.214778 3.778335 2.486229 1.343184 2.442470 8 C 3.679489 2.443592 1.343530 2.488444 3.784333 9 O 3.295654 3.370571 3.231426 2.915522 2.727117 10 O 3.239631 3.293582 4.034484 4.578937 4.416070 11 S 2.954184 2.785039 3.039178 3.384959 3.427233 12 H 4.917219 4.219843 2.771783 2.141227 3.453543 13 H 4.871297 4.659936 3.486471 2.136007 2.700020 14 H 4.050790 2.706325 2.137832 3.488567 4.667247 15 H 4.603454 3.453225 2.139950 2.772605 4.223312 16 H 3.438656 3.919381 3.500543 2.189657 1.091153 17 H 2.184402 3.396837 3.970277 3.474514 2.135388 18 H 1.091065 2.136534 3.475140 3.963345 3.393623 19 H 2.131288 1.091213 2.190222 3.499007 3.920866 6 7 8 9 10 6 C 0.000000 7 C 3.676129 0.000000 8 C 4.226094 2.945231 0.000000 9 O 2.965520 3.661551 4.126988 0.000000 10 O 3.858061 5.661754 4.745561 2.605427 0.000000 11 S 3.275675 4.342823 3.773907 1.414101 1.413670 12 H 4.602664 1.080157 2.704529 4.326090 6.166870 13 H 4.041367 1.080571 4.025641 4.044846 6.312238 14 H 4.886087 4.024490 1.079526 4.784715 4.858697 15 H 4.925739 2.703243 1.080178 4.583308 5.564470 16 H 2.131473 2.639928 4.661013 3.139457 5.171734 17 H 1.088507 4.573322 5.312441 3.535941 4.283509 18 H 2.184889 5.303118 4.576660 4.017890 3.330283 19 H 3.442954 4.659602 2.642263 4.136410 3.430065 11 12 13 14 15 11 S 0.000000 12 H 4.834371 0.000000 13 H 4.984003 1.801540 0.000000 14 H 4.133883 3.726542 5.104950 0.000000 15 H 4.452241 2.086794 3.727177 1.799847 0.000000 16 H 4.148380 3.719827 2.437562 5.615776 4.926445 17 H 3.931099 5.561469 4.760743 5.944919 6.008813 18 H 3.495264 6.001573 5.932138 4.769957 5.563086 19 H 3.233771 4.928200 5.613288 2.445123 3.722379 16 17 18 19 16 H 0.000000 17 H 2.495019 0.000000 18 H 4.306894 2.461891 0.000000 19 H 5.010284 4.307039 2.491158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222575 0.8390059 0.8052481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012696661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 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) = -0.857292114597E-02 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396650 -0.000157131 0.000427551 2 6 0.000793529 -0.000183733 0.000949911 3 6 0.000604575 -0.000151207 0.000701739 4 6 0.000799204 -0.000162334 0.000804634 5 6 0.001365983 -0.000266882 0.001500269 6 6 0.000736793 -0.000162436 0.000730076 7 6 0.000073599 0.000056414 -0.000050649 8 6 -0.000003229 -0.000130624 0.000011517 9 8 -0.002016890 0.000521497 -0.002862075 10 8 -0.000453377 0.000692189 0.000062098 11 16 -0.002528331 0.000003731 -0.002535246 12 1 -0.000061449 -0.000000586 -0.000061129 13 1 0.000011822 0.000009688 -0.000009695 14 1 -0.000017598 -0.000011929 -0.000020623 15 1 -0.000030556 -0.000007403 -0.000027597 16 1 0.000171726 -0.000004693 0.000217323 17 1 0.000062139 -0.000012920 0.000060716 18 1 0.000012926 -0.000013250 0.000004212 19 1 0.000082486 -0.000018391 0.000096969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862075 RMS 0.000790226 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005668906 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45737 # 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 -0.503812 -0.366545 1.792737 2 6 0 0.033092 0.809016 1.403676 3 6 0 1.183523 0.882287 0.484646 4 6 0 1.712948 -0.407282 -0.035822 5 6 0 1.014648 -1.639286 0.377955 6 6 0 -0.007163 -1.626718 1.257183 7 6 0 2.785169 -0.480188 -0.841595 8 6 0 1.713214 2.073339 0.159160 9 8 0 -0.826770 -0.750766 -1.489564 10 8 0 -2.761425 0.571214 -0.346864 11 16 0 -1.484797 0.360449 -0.915175 12 1 0 3.346550 0.380706 -1.173952 13 1 0 3.172517 -1.411546 -1.229090 14 1 0 1.342196 3.013544 0.538286 15 1 0 2.559236 2.191291 -0.501991 16 1 0 1.368814 -2.569255 -0.069621 17 1 0 -0.506357 -2.540166 1.575548 18 1 0 -1.332625 -0.413853 2.500652 19 1 0 -0.340019 1.758214 1.791592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473415 1.474272 0.000000 4 C 2.873901 2.524570 1.488007 0.000000 5 C 2.434583 2.830148 2.529473 1.475354 0.000000 6 C 1.456542 2.440467 2.882647 2.473392 1.348071 7 C 4.215449 3.778521 2.486066 1.343222 2.442449 8 C 3.679240 2.443388 1.343547 2.488272 3.784105 9 O 3.320455 3.397517 3.256631 2.946441 2.769100 10 O 3.248707 3.306095 4.043612 4.590666 4.435132 11 S 2.970461 2.807539 3.058063 3.404151 3.452296 12 H 4.917815 4.219790 2.771501 2.141243 3.453484 13 H 4.872254 4.660295 3.486353 2.136066 2.700159 14 H 4.050480 2.706030 2.137828 3.488425 4.667100 15 H 4.603320 3.453065 2.139983 2.772381 4.222959 16 H 3.439046 3.920137 3.500669 2.189451 1.091146 17 H 2.184447 3.396700 3.969754 3.474338 2.135244 18 H 1.091015 2.136339 3.474948 3.963490 3.393702 19 H 2.131062 1.091176 2.190100 3.499069 3.921287 6 7 8 9 10 6 C 0.000000 7 C 3.676482 0.000000 8 C 4.225609 2.944673 0.000000 9 O 2.997277 3.679562 4.140698 0.000000 10 O 3.871670 5.667002 4.747087 2.606969 0.000000 11 S 3.294143 4.352550 3.783578 1.413407 1.413216 12 H 4.602994 1.080161 2.703697 4.335486 6.166663 13 H 4.042056 1.080564 4.025075 4.061868 6.318333 14 H 4.885654 4.023979 1.079526 4.794436 4.856766 15 H 4.925270 2.702440 1.080178 4.593042 5.564005 16 H 2.131220 2.639356 4.660969 3.184922 5.195987 17 H 1.088549 4.573864 5.311975 3.563640 4.296707 18 H 2.184972 5.303889 4.576663 4.036238 3.334692 19 H 3.442985 4.659498 2.641951 4.159073 3.441681 11 12 13 14 15 11 S 0.000000 12 H 4.838315 0.000000 13 H 4.992904 1.801526 0.000000 14 H 4.140453 3.725726 5.104421 0.000000 15 H 4.458353 2.085573 3.726288 1.799850 0.000000 16 H 4.176269 3.719308 2.436801 5.615861 4.926139 17 H 3.946469 5.562026 4.761711 5.944473 6.008387 18 H 3.505791 6.002392 5.933184 4.769968 5.563202 19 H 3.254359 4.927755 5.613360 2.444683 3.722064 16 17 18 19 16 H 0.000000 17 H 2.494733 0.000000 18 H 4.306951 2.461655 0.000000 19 H 5.011108 4.307019 2.491166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151348 0.8327262 0.8012504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2298523223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 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) = -0.899554003882E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 0.000407837 -0.000155898 0.000425944 2 6 0.000682774 -0.000165045 0.000801452 3 6 0.000538152 -0.000134438 0.000614008 4 6 0.000717468 -0.000142128 0.000712703 5 6 0.001225817 -0.000229274 0.001327723 6 6 0.000730759 -0.000155520 0.000724197 7 6 0.000100631 0.000035142 -0.000000016 8 6 0.000035243 -0.000117447 0.000060047 9 8 -0.001910621 0.000472510 -0.002625414 10 8 -0.000411315 0.000616267 0.000061577 11 16 -0.002347705 0.000034078 -0.002361774 12 1 -0.000050425 -0.000002885 -0.000048560 13 1 0.000014342 0.000006883 -0.000002932 14 1 -0.000012510 -0.000011210 -0.000013264 15 1 -0.000020486 -0.000006484 -0.000017071 16 1 0.000150750 -0.000002581 0.000189210 17 1 0.000065350 -0.000013026 0.000064494 18 1 0.000017600 -0.000013302 0.000009664 19 1 0.000066339 -0.000015642 0.000078012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625414 RMS 0.000727421 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005443987 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76056 # 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 -0.499523 -0.367950 1.797199 2 6 0 0.039754 0.807293 1.411456 3 6 0 1.188699 0.880738 0.490724 4 6 0 1.719714 -0.408601 -0.028550 5 6 0 1.026808 -1.641451 0.391133 6 6 0 0.000399 -1.628364 1.264698 7 6 0 2.786599 -0.480011 -0.841559 8 6 0 1.713848 2.072363 0.159965 9 8 0 -0.841260 -0.747395 -1.509415 10 8 0 -2.764755 0.575853 -0.346263 11 16 0 -1.493646 0.360680 -0.924168 12 1 0 3.342508 0.381947 -1.180305 13 1 0 3.174536 -1.411049 -1.229215 14 1 0 1.340914 3.012626 0.537066 15 1 0 2.557705 2.190812 -0.503856 16 1 0 1.387524 -2.572434 -0.049017 17 1 0 -0.498098 -2.541980 1.583803 18 1 0 -1.330500 -0.415520 2.502479 19 1 0 -0.332750 1.756380 1.800126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349375 0.000000 3 C 2.473094 1.474184 0.000000 4 C 2.874026 2.524734 1.487957 0.000000 5 C 2.434853 2.830491 2.529341 1.475185 0.000000 6 C 1.456750 2.440392 2.882133 2.473127 1.347889 7 C 4.215946 3.778675 2.485940 1.343252 2.442404 8 C 3.678950 2.443199 1.343559 2.488123 3.783897 9 O 3.345811 3.424139 3.282089 2.977639 2.810888 10 O 3.258292 3.317893 4.052567 4.602234 4.453778 11 S 2.987477 2.829474 3.076907 3.423392 3.477245 12 H 4.918239 4.219755 2.771285 2.141253 3.453407 13 H 4.872981 4.660584 3.486262 2.136119 2.700250 14 H 4.050116 2.705747 2.137817 3.488295 4.666946 15 H 4.603125 3.452915 2.140014 2.772200 4.222664 16 H 3.439361 3.920717 3.500750 2.189279 1.091136 17 H 2.184478 3.396560 3.969271 3.474144 2.135124 18 H 1.090966 2.136165 3.474739 3.963579 3.393757 19 H 2.130869 1.091141 2.189998 3.499115 3.921596 6 7 8 9 10 6 C 0.000000 7 C 3.676676 0.000000 8 C 4.225130 2.944224 0.000000 9 O 3.029884 3.698498 4.155291 0.000000 10 O 3.885851 5.672539 4.749073 2.608398 0.000000 11 S 3.313548 4.362807 3.793841 1.412781 1.412795 12 H 4.603160 1.080164 2.703029 4.345991 6.167000 13 H 4.042521 1.080557 4.024623 4.079898 6.324758 14 H 4.885204 4.023571 1.079527 4.804968 4.855373 15 H 4.924805 2.701802 1.080177 4.604039 5.564307 16 H 2.131017 2.638896 4.660934 3.229707 5.219338 17 H 1.088587 4.574203 5.311514 3.592533 4.310890 18 H 2.185036 5.304456 4.576570 4.055217 3.339946 19 H 3.442987 4.659429 2.641691 4.180972 3.451851 11 12 13 14 15 11 S 0.000000 12 H 4.842979 0.000000 13 H 5.002400 1.801511 0.000000 14 H 4.147620 3.725079 5.104000 0.000000 15 H 4.465366 2.084585 3.725592 1.799854 0.000000 16 H 4.203592 3.718890 2.436205 5.615920 4.925924 17 H 3.963139 5.562364 4.762386 5.944011 6.007960 18 H 3.517245 6.002987 5.933967 4.769852 5.563197 19 H 3.273750 4.927429 5.613427 2.444304 3.721799 16 17 18 19 16 H 0.000000 17 H 2.494514 0.000000 18 H 4.306978 2.461440 0.000000 19 H 5.011716 4.306975 2.491176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081483 0.8264357 0.7971030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7583410740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 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) = -0.938214585040E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 0.000412772 -0.000152837 0.000422127 2 6 0.000587363 -0.000147924 0.000675332 3 6 0.000478304 -0.000119937 0.000536642 4 6 0.000642109 -0.000124253 0.000629863 5 6 0.001097945 -0.000196632 0.001171220 6 6 0.000715868 -0.000147901 0.000710927 7 6 0.000124188 0.000019597 0.000041024 8 6 0.000069189 -0.000105050 0.000099199 9 8 -0.001802668 0.000425576 -0.002398198 10 8 -0.000371643 0.000547252 0.000060535 11 16 -0.002183201 0.000058166 -0.002204777 12 1 -0.000040477 -0.000004285 -0.000037771 13 1 0.000016578 0.000004814 0.000002552 14 1 -0.000007769 -0.000010358 -0.000006995 15 1 -0.000011846 -0.000005666 -0.000008417 16 1 0.000132190 -0.000001275 0.000163804 17 1 0.000067060 -0.000012711 0.000066635 18 1 0.000021230 -0.000013236 0.000014303 19 1 0.000052809 -0.000013340 0.000061994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398198 RMS 0.000669752 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202256 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06375 # 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 -0.494800 -0.369442 1.802007 2 6 0 0.046012 0.805588 1.418634 3 6 0 1.193738 0.879256 0.496527 4 6 0 1.726352 -0.409853 -0.021545 5 6 0 1.038671 -1.643492 0.403839 6 6 0 0.008476 -1.630063 1.272691 7 6 0 2.788362 -0.479951 -0.841067 8 6 0 1.714882 2.071386 0.161251 9 8 0 -0.856149 -0.744123 -1.529205 10 8 0 -2.768078 0.580363 -0.345608 11 16 0 -1.502638 0.361029 -0.933352 12 1 0 3.339129 0.382950 -1.185765 13 1 0 3.176990 -1.410720 -1.228660 14 1 0 1.340127 3.011663 0.536512 15 1 0 2.556960 2.190316 -0.504736 16 1 0 1.405389 -2.575316 -0.029489 17 1 0 -0.488909 -2.543910 1.592985 18 1 0 -1.327658 -0.417289 2.504972 19 1 0 -0.326431 1.754589 1.807477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874107 2.524867 1.487910 0.000000 5 C 2.435079 2.830755 2.529208 1.475033 0.000000 6 C 1.456924 2.440308 2.881659 2.472864 1.347733 7 C 4.216302 3.778801 2.485845 1.343278 2.442342 8 C 3.678643 2.443027 1.343568 2.487990 3.783706 9 O 3.371637 3.450399 3.307716 3.009001 2.852344 10 O 3.268359 3.329021 4.061344 4.613615 4.471972 11 S 3.005248 2.850928 3.095732 3.442677 3.502061 12 H 4.918525 4.219731 2.771124 2.141260 3.453320 13 H 4.873525 4.660816 3.486194 2.136168 2.700304 14 H 4.049729 2.705483 2.137800 3.488176 4.666792 15 H 4.602897 3.452779 2.140042 2.772051 4.222416 16 H 3.439618 3.921157 3.500793 2.189134 1.091123 17 H 2.184499 3.396421 3.968827 3.473944 2.135023 18 H 1.090917 2.136007 3.474524 3.963624 3.393795 19 H 2.130701 1.091108 2.189911 3.499150 3.921818 6 7 8 9 10 6 C 0.000000 7 C 3.676750 0.000000 8 C 4.224671 2.943862 0.000000 9 O 3.063183 3.718303 4.170724 0.000000 10 O 3.900529 5.678359 4.751525 2.609720 0.000000 11 S 3.333847 4.373607 3.804723 1.412214 1.412406 12 H 4.603203 1.080167 2.702489 4.357591 6.167886 13 H 4.042814 1.080551 4.024261 4.098888 6.331510 14 H 4.884759 4.023242 1.079528 4.816300 4.854555 15 H 4.924359 2.701295 1.080175 4.616252 5.565366 16 H 2.130854 2.638527 4.660902 3.273678 5.241761 17 H 1.088621 4.574389 5.311075 3.622454 4.325949 18 H 2.185084 5.304858 4.576415 4.074767 3.346030 19 H 3.442968 4.659387 2.641473 4.202095 3.460667 11 12 13 14 15 11 S 0.000000 12 H 4.848392 0.000000 13 H 5.012506 1.801495 0.000000 14 H 4.155439 3.724564 5.103662 0.000000 15 H 4.473291 2.083785 3.725046 1.799858 0.000000 16 H 4.230332 3.718557 2.435747 5.615954 4.925771 17 H 3.981042 5.562539 4.762837 5.943559 6.007549 18 H 3.529655 6.003400 5.934540 4.769656 5.563110 19 H 3.292053 4.927192 5.613490 2.443973 3.721576 16 17 18 19 16 H 0.000000 17 H 2.494348 0.000000 18 H 4.306984 2.461247 0.000000 19 H 5.012157 4.306912 2.491186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013087 0.8201463 0.7928062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2874424879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 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) = -0.973594615863E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412102 -0.000147866 0.000415538 2 6 0.000506609 -0.000132611 0.000570319 3 6 0.000425399 -0.000107211 0.000469549 4 6 0.000573626 -0.000108468 0.000556012 5 6 0.000981704 -0.000168419 0.001030490 6 6 0.000693186 -0.000139478 0.000690205 7 6 0.000143392 0.000008735 0.000072945 8 6 0.000097659 -0.000093519 0.000129568 9 8 -0.001693271 0.000380172 -0.002180845 10 8 -0.000334153 0.000484789 0.000058735 11 16 -0.002033559 0.000077019 -0.002062526 12 1 -0.000031704 -0.000004993 -0.000028682 13 1 0.000018359 0.000003345 0.000006794 14 1 -0.000003548 -0.000009435 -0.000001795 15 1 -0.000004721 -0.000004938 -0.000001493 16 1 0.000115815 -0.000000543 0.000141118 17 1 0.000067394 -0.000012020 0.000067181 18 1 0.000023908 -0.000013017 0.000018070 19 1 0.000041803 -0.000011542 0.000048817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180845 RMS 0.000616749 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970024 at pt 71 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.36695 # 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 -0.489671 -0.371008 1.807154 2 6 0 0.051917 0.803904 1.425279 3 6 0 1.198652 0.877837 0.502079 4 6 0 1.732857 -0.411039 -0.014806 5 6 0 1.050224 -1.645415 0.416058 6 6 0 0.017003 -1.631802 1.281099 7 6 0 2.790452 -0.479981 -0.840150 8 6 0 1.716314 2.070414 0.162994 9 8 0 -0.871377 -0.740977 -1.548841 10 8 0 -2.771386 0.584738 -0.344900 11 16 0 -1.511782 0.361489 -0.942752 12 1 0 3.336412 0.383759 -1.190358 13 1 0 3.179871 -1.410520 -1.227485 14 1 0 1.339854 3.010668 0.536605 15 1 0 2.556968 2.189806 -0.504702 16 1 0 1.422414 -2.577921 -0.011055 17 1 0 -0.478909 -2.545930 1.602978 18 1 0 -1.324135 -0.419149 2.508116 19 1 0 -0.320958 1.752843 1.813771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472503 1.474031 0.000000 4 C 2.874156 2.524974 1.487866 0.000000 5 C 2.435269 2.830956 2.529077 1.474895 0.000000 6 C 1.457070 2.440220 2.881225 2.472608 1.347601 7 C 4.216550 3.778903 2.485774 1.343299 2.442270 8 C 3.678339 2.442874 1.343575 2.487870 3.783530 9 O 3.397834 3.476280 3.333444 3.040420 2.893334 10 O 3.278873 3.339552 4.069949 4.624796 4.489693 11 S 3.023780 2.872013 3.114580 3.462018 3.526741 12 H 4.918705 4.219714 2.771005 2.141264 3.453226 13 H 4.873926 4.661001 3.486143 2.136212 2.700334 14 H 4.049345 2.705242 2.137779 3.488064 4.666640 15 H 4.602657 3.452656 2.140068 2.771922 4.222202 16 H 3.439828 3.921487 3.500805 2.189010 1.091108 17 H 2.184511 3.396283 3.968421 3.473743 2.134937 18 H 1.090870 2.135864 3.474308 3.963635 3.393821 19 H 2.130552 1.091076 2.189837 3.499176 3.921977 6 7 8 9 10 6 C 0.000000 7 C 3.676739 0.000000 8 C 4.224243 2.943567 0.000000 9 O 3.096990 3.738897 4.186937 0.000000 10 O 3.915614 5.684446 4.754434 2.610944 0.000000 11 S 3.354983 4.384953 3.816242 1.411699 1.412043 12 H 4.603158 1.080169 2.702052 4.370243 6.169309 13 H 4.042982 1.080545 4.023970 4.118758 6.338570 14 H 4.884337 4.022974 1.079530 4.828402 4.854326 15 H 4.923942 2.700889 1.080172 4.629607 5.567147 16 H 2.130724 2.638233 4.660868 3.316719 5.263252 17 H 1.088652 4.574466 5.310668 3.653197 4.341746 18 H 2.185120 5.305131 4.576227 4.094809 3.352913 19 H 3.442932 4.659364 2.641286 4.222470 3.468274 11 12 13 14 15 11 S 0.000000 12 H 4.854564 0.000000 13 H 5.023216 1.801477 0.000000 14 H 4.163950 3.724150 5.103389 0.000000 15 H 4.482116 2.083137 3.724617 1.799861 0.000000 16 H 4.256489 3.718291 2.435402 5.615966 4.925659 17 H 4.000081 5.562596 4.763124 5.943133 6.007167 18 H 3.543035 6.003671 5.934948 4.769418 5.562974 19 H 3.309433 4.927020 5.613547 2.443680 3.721385 16 17 18 19 16 H 0.000000 17 H 2.494224 0.000000 18 H 4.306977 2.461072 0.000000 19 H 5.012469 4.306836 2.491191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946236 0.8138698 0.7883619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8178246125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 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) = -0.100598136278E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406597 -0.000141114 0.000406064 2 6 0.000439535 -0.000119106 0.000484722 3 6 0.000379463 -0.000095861 0.000412330 4 6 0.000512241 -0.000094540 0.000490870 5 6 0.000876434 -0.000144112 0.000904962 6 6 0.000664020 -0.000130277 0.000662567 7 6 0.000157768 0.000001595 0.000096518 8 6 0.000120204 -0.000082902 0.000151943 9 8 -0.001583304 0.000336009 -0.001974332 10 8 -0.000298698 0.000428427 0.000056019 11 16 -0.001897469 0.000091601 -0.001933290 12 1 -0.000024142 -0.000005197 -0.000021161 13 1 0.000019591 0.000002354 0.000009879 14 1 0.000000065 -0.000008490 0.000002422 15 1 0.000000885 -0.000004294 0.000003839 16 1 0.000101406 -0.000000195 0.000121102 17 1 0.000066505 -0.000011041 0.000066261 18 1 0.000025745 -0.000012632 0.000020963 19 1 0.000033153 -0.000010225 0.000038322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974332 RMS 0.000568019 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772165 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67015 # 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 -0.484166 -0.372635 1.812625 2 6 0 0.057532 0.802244 1.431483 3 6 0 1.203463 0.876479 0.507414 4 6 0 1.739232 -0.412160 -0.008323 5 6 0 1.061462 -1.647223 0.427785 6 6 0 0.025902 -1.633566 1.289850 7 6 0 2.792855 -0.480075 -0.838846 8 6 0 1.718130 2.069453 0.165162 9 8 0 -0.886884 -0.737987 -1.568232 10 8 0 -2.774668 0.588975 -0.344144 11 16 0 -1.521092 0.362053 -0.952392 12 1 0 3.334336 0.384414 -1.194129 13 1 0 3.183153 -1.410411 -1.225765 14 1 0 1.340094 3.009654 0.537314 15 1 0 2.557671 2.189288 -0.503848 16 1 0 1.438618 -2.580272 0.006292 17 1 0 -0.468234 -2.548012 1.613641 18 1 0 -1.319978 -0.421091 2.511886 19 1 0 -0.316192 1.751142 1.819173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874181 2.525061 1.487825 0.000000 5 C 2.435431 2.831109 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880830 2.472364 1.347489 7 C 4.216718 3.778985 2.485723 1.343317 2.442194 8 C 3.678048 2.442739 1.343579 2.487759 3.783367 9 O 3.424304 3.501789 3.359220 3.071802 2.933743 10 O 3.289795 3.349582 4.078399 4.635768 4.506923 11 S 3.043075 2.892868 3.133508 3.481435 3.551291 12 H 4.918806 4.219700 2.770920 2.141266 3.453131 13 H 4.874221 4.661150 3.486108 2.136253 2.700348 14 H 4.048978 2.705025 2.137756 3.487957 4.666491 15 H 4.602420 3.452548 2.140093 2.771808 4.222013 16 H 3.440000 3.921732 3.500793 2.188902 1.091093 17 H 2.184517 3.396149 3.968053 3.473548 2.134864 18 H 1.090823 2.135732 3.474097 3.963622 3.393837 19 H 2.130419 1.091045 2.189771 3.499198 3.922088 6 7 8 9 10 6 C 0.000000 7 C 3.676671 0.000000 8 C 4.223849 2.943324 0.000000 9 O 3.131113 3.760186 4.203863 0.000000 10 O 3.931008 5.690774 4.757777 2.612078 0.000000 11 S 3.376883 4.396841 3.828407 1.411229 1.411705 12 H 4.603056 1.080170 2.701694 4.383883 6.171244 13 H 4.043062 1.080539 4.023732 4.139401 6.345899 14 H 4.883943 4.022753 1.079531 4.841236 4.854681 15 H 4.923557 2.700561 1.080168 4.644008 5.569591 16 H 2.130619 2.638000 4.660827 3.358735 5.283816 17 H 1.088679 4.574468 5.310297 3.684532 4.358125 18 H 2.185146 5.305306 4.576027 4.115259 3.360545 19 H 3.442885 4.659352 2.641125 4.242165 3.474865 11 12 13 14 15 11 S 0.000000 12 H 4.861494 0.000000 13 H 5.034510 1.801458 0.000000 14 H 4.173177 3.723813 5.103165 0.000000 15 H 4.491802 2.082611 3.724275 1.799865 0.000000 16 H 4.282083 3.718080 2.435147 5.615957 4.925568 17 H 4.020139 5.562574 4.763296 5.942742 6.006818 18 H 3.557384 6.003834 5.935232 4.769164 5.562812 19 H 3.326098 4.926894 5.613598 2.443419 3.721221 16 17 18 19 16 H 0.000000 17 H 2.494132 0.000000 18 H 4.306961 2.460915 0.000000 19 H 5.012688 4.306748 2.491191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880965 0.8076168 0.7837736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3500593184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 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) = -0.103563333227E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 0.000397133 -0.000132852 0.000393976 2 6 0.000384947 -0.000107248 0.000416566 3 6 0.000340217 -0.000085579 0.000364287 4 6 0.000457821 -0.000082233 0.000433927 5 6 0.000781469 -0.000123203 0.000793815 6 6 0.000629777 -0.000120457 0.000629010 7 6 0.000167264 -0.000002674 0.000112761 8 6 0.000136857 -0.000073203 0.000167293 9 8 -0.001474063 0.000293030 -0.001779897 10 8 -0.000265155 0.000377692 0.000052320 11 16 -0.001773619 0.000102683 -0.001815442 12 1 -0.000017775 -0.000005048 -0.000015048 13 1 0.000020247 0.000001723 0.000011930 14 1 0.000003033 -0.000007565 0.000005733 15 1 0.000005067 -0.000003720 0.000007760 16 1 0.000088749 -0.000000080 0.000103615 17 1 0.000064559 -0.000009878 0.000064074 18 1 0.000026857 -0.000012094 0.000023039 19 1 0.000026615 -0.000009294 0.000030280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815442 RMS 0.000523245 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629135 at pt 71 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97335 # 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 -0.478319 -0.374306 1.818404 2 6 0 0.062936 0.800610 1.437349 3 6 0 1.208199 0.875179 0.512578 4 6 0 1.745488 -0.413217 -0.002073 5 6 0 1.072383 -1.648922 0.439026 6 6 0 0.035096 -1.635336 1.298861 7 6 0 2.795548 -0.480208 -0.837197 8 6 0 1.720306 2.068508 0.167719 9 8 0 -0.902612 -0.735185 -1.587300 10 8 0 -2.777917 0.593070 -0.343347 11 16 0 -1.530579 0.362713 -0.962301 12 1 0 3.332868 0.384951 -1.197138 13 1 0 3.186792 -1.410360 -1.223585 14 1 0 1.340829 3.008632 0.538602 15 1 0 2.558990 2.188771 -0.502280 16 1 0 1.454026 -2.582392 0.022576 17 1 0 -0.457029 -2.550126 1.624819 18 1 0 -1.315235 -0.423098 2.516245 19 1 0 -0.311972 1.749480 1.823879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874190 2.525133 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440039 2.880469 2.472134 1.347392 7 C 4.216828 3.779051 2.485688 1.343334 2.442117 8 C 3.677778 2.442622 1.343583 2.487654 3.783213 9 O 3.450953 3.526961 3.385009 3.103070 2.973469 10 O 3.301081 3.359225 4.086724 4.646534 4.523655 11 S 3.063131 2.913651 3.152586 3.500960 3.575725 12 H 4.918852 4.219686 2.770861 2.141267 3.453037 13 H 4.874437 4.661270 3.486084 2.136291 2.700354 14 H 4.048637 2.704832 2.137730 3.487855 4.666347 15 H 4.602193 3.452453 2.140116 2.771702 4.221842 16 H 3.440145 3.921915 3.500762 2.188807 1.091076 17 H 2.184518 3.396018 3.967717 3.473361 2.134800 18 H 1.090776 2.135611 3.473892 3.963591 3.393848 19 H 2.130298 1.091016 2.189711 3.499215 3.922167 6 7 8 9 10 6 C 0.000000 7 C 3.676569 0.000000 8 C 4.223491 2.943120 0.000000 9 O 3.165359 3.782070 4.221432 0.000000 10 O 3.946604 5.697309 4.761525 2.613131 0.000000 11 S 3.399470 4.409257 3.841216 1.410797 1.411389 12 H 4.602920 1.080171 2.701399 4.398434 6.173651 13 H 4.043085 1.080532 4.023535 4.160693 6.353448 14 H 4.883582 4.022566 1.079533 4.854756 4.855599 15 H 4.923204 2.700292 1.080163 4.659342 5.572620 16 H 2.130535 2.637815 4.660777 3.399649 5.303471 17 H 1.088704 4.574422 5.309963 3.716216 4.374915 18 H 2.185164 5.305410 4.575826 4.136030 3.368873 19 H 3.442830 4.659347 2.640984 4.261286 3.480666 11 12 13 14 15 11 S 0.000000 12 H 4.869165 0.000000 13 H 5.046350 1.801438 0.000000 14 H 4.183131 3.723536 5.102977 0.000000 15 H 4.502297 2.082182 3.723998 1.799868 0.000000 16 H 4.307145 3.717913 2.434965 5.615928 4.925486 17 H 4.041080 5.562502 4.763392 5.942386 6.006501 18 H 3.572696 6.003917 5.935424 4.768912 5.562641 19 H 3.342293 4.926798 5.613642 2.443185 3.721077 16 17 18 19 16 H 0.000000 17 H 2.494064 0.000000 18 H 4.306942 2.460774 0.000000 19 H 5.012839 4.306655 2.491185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817267 0.8013966 0.7790465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8845918019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 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) = -0.106278560476E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000384587 -0.000123490 0.000379806 2 6 0.000341502 -0.000096760 0.000363681 3 6 0.000307135 -0.000076143 0.000324543 4 6 0.000409986 -0.000071315 0.000384526 5 6 0.000696042 -0.000105198 0.000695935 6 6 0.000591883 -0.000110225 0.000590883 7 6 0.000172165 -0.000004782 0.000122812 8 6 0.000148030 -0.000064382 0.000176657 9 8 -0.001366992 0.000251398 -0.001598746 10 8 -0.000233382 0.000332105 0.000047633 11 16 -0.001660807 0.000110798 -0.001707528 12 1 -0.000012534 -0.000004670 -0.000010164 13 1 0.000020359 0.000001349 0.000013106 14 1 0.000005376 -0.000006685 0.000008263 15 1 0.000007977 -0.000003205 0.000010449 16 1 0.000077656 -0.000000105 0.000088464 17 1 0.000061747 -0.000008642 0.000060873 18 1 0.000027371 -0.000011423 0.000024395 19 1 0.000021898 -0.000008625 0.000024415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707528 RMS 0.000482174 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004562926 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27656 # 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 -0.472158 -0.376006 1.824471 2 6 0 0.068212 0.799005 1.442990 3 6 0 1.212896 0.873937 0.517622 4 6 0 1.751637 -0.414210 0.003966 5 6 0 1.082988 -1.650514 0.449790 6 6 0 0.044504 -1.637095 1.308050 7 6 0 2.798501 -0.480360 -0.835250 8 6 0 1.722812 2.067588 0.170629 9 8 0 -0.918506 -0.732605 -1.605981 10 8 0 -2.781119 0.597023 -0.342517 11 16 0 -1.540255 0.363460 -0.972503 12 1 0 3.331966 0.385404 -1.199447 13 1 0 3.190730 -1.410338 -1.221037 14 1 0 1.342033 3.007614 0.540428 15 1 0 2.560833 2.188267 -0.500116 16 1 0 1.468667 -2.584300 0.037834 17 1 0 -0.445445 -2.552242 1.636346 18 1 0 -1.309956 -0.425152 2.521157 19 1 0 -0.308123 1.747852 1.828102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471764 1.473846 0.000000 4 C 2.874189 2.525193 1.487752 0.000000 5 C 2.435693 2.831318 2.528702 1.474551 0.000000 6 C 1.457387 2.439949 2.880138 2.471919 1.347308 7 C 4.216897 3.779104 2.485664 1.343348 2.442043 8 C 3.677532 2.442521 1.343585 2.487554 3.783066 9 O 3.477699 3.551853 3.410797 3.134162 3.012429 10 O 3.312691 3.368608 4.094958 4.657094 4.539879 11 S 3.083943 2.934530 3.171892 3.520627 3.600057 12 H 4.918861 4.219671 2.770821 2.141267 3.452948 13 H 4.874599 4.661368 3.486069 2.136327 2.700356 14 H 4.048326 2.704661 2.137703 3.487757 4.666206 15 H 4.601982 3.452371 2.140137 2.771603 4.221681 16 H 3.440267 3.922051 3.500717 2.188723 1.091060 17 H 2.184515 3.395892 3.967409 3.473185 2.134745 18 H 1.090730 2.135498 3.473697 3.963549 3.393856 19 H 2.130186 1.090986 2.189654 3.499228 3.922222 6 7 8 9 10 6 C 0.000000 7 C 3.676448 0.000000 8 C 4.223164 2.942947 0.000000 9 O 3.199541 3.804444 4.239573 0.000000 10 O 3.962297 5.704008 4.765635 2.614111 0.000000 11 S 3.422659 4.422179 3.854660 1.410398 1.411091 12 H 4.602765 1.080171 2.701153 4.413811 6.176482 13 H 4.043073 1.080525 4.023367 4.182503 6.361154 14 H 4.883251 4.022406 1.079534 4.868916 4.857050 15 H 4.922882 2.700068 1.080158 4.675492 5.576141 16 H 2.130466 2.637669 4.660717 3.439404 5.322233 17 H 1.088725 4.574349 5.309660 3.748006 4.391940 18 H 2.185176 5.305463 4.575633 4.157045 3.377838 19 H 3.442770 4.659344 2.640861 4.279972 3.485930 11 12 13 14 15 11 S 0.000000 12 H 4.877553 0.000000 13 H 5.058690 1.801417 0.000000 14 H 4.193816 3.723303 5.102817 0.000000 15 H 4.513534 2.081832 3.723769 1.799871 0.000000 16 H 4.331706 3.717780 2.434839 5.615883 4.925404 17 H 4.062760 5.562402 4.763439 5.942063 6.006213 18 H 3.588956 6.003943 5.935552 4.768670 5.562469 19 H 3.358285 4.926720 5.613678 2.442973 3.720951 16 17 18 19 16 H 0.000000 17 H 2.494012 0.000000 18 H 4.306920 2.460646 0.000000 19 H 5.012942 4.306557 2.491173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755095 0.7952167 0.7741873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4217429169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 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) = -0.108765487916E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369864 -0.000113454 0.000364282 2 6 0.000307713 -0.000087339 0.000323774 3 6 0.000279531 -0.000067417 0.000292091 4 6 0.000368148 -0.000061565 0.000341913 5 6 0.000619373 -0.000089654 0.000610014 6 6 0.000551692 -0.000099842 0.000549694 7 6 0.000173008 -0.000005312 0.000127854 8 6 0.000154401 -0.000056351 0.000181112 9 8 -0.001263482 0.000211366 -0.001431873 10 8 -0.000203302 0.000291233 0.000042058 11 16 -0.001557886 0.000116290 -0.001608336 12 1 -0.000008295 -0.000004156 -0.000006312 13 1 0.000019987 0.000001153 0.000013557 14 1 0.000007150 -0.000005860 0.000010127 15 1 0.000009813 -0.000002738 0.000012098 16 1 0.000067905 -0.000000191 0.000075408 17 1 0.000058262 -0.000007430 0.000056936 18 1 0.000027416 -0.000010651 0.000025171 19 1 0.000018703 -0.000008084 0.000020431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608336 RMS 0.000444600 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595041 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57978 # 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 -0.465712 -0.377715 1.830813 2 6 0 0.073449 0.797431 1.448526 3 6 0 1.217588 0.872753 0.522601 4 6 0 1.757693 -0.415137 0.009824 5 6 0 1.093275 -1.652001 0.460087 6 6 0 0.054045 -1.638823 1.317333 7 6 0 2.801679 -0.480511 -0.833050 8 6 0 1.725614 2.066700 0.173852 9 8 0 -0.934519 -0.730280 -1.624223 10 8 0 -2.784263 0.600829 -0.341663 11 16 0 -1.550127 0.364283 -0.983022 12 1 0 3.331583 0.385801 -1.201121 13 1 0 3.194902 -1.410319 -1.218212 14 1 0 1.343675 3.006611 0.542751 15 1 0 2.563101 2.187787 -0.497477 16 1 0 1.482564 -2.586011 0.052101 17 1 0 -0.433631 -2.554331 1.648060 18 1 0 -1.304187 -0.427234 2.526586 19 1 0 -0.304462 1.746254 1.832068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874183 2.525244 1.487720 0.000000 5 C 2.435802 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879834 2.471720 1.347236 7 C 4.216939 3.779148 2.485650 1.343361 2.441975 8 C 3.677308 2.442434 1.343587 2.487459 3.782925 9 O 3.504476 3.576546 3.436587 3.165032 3.050551 10 O 3.324588 3.377861 4.103134 4.667450 4.555584 11 S 3.105509 2.955680 3.191503 3.540468 3.624299 12 H 4.918844 4.219656 2.770796 2.141266 3.452864 13 H 4.874722 4.661450 3.486060 2.136359 2.700358 14 H 4.048042 2.704510 2.137675 3.487661 4.666069 15 H 4.601786 3.452300 2.140158 2.771506 4.221526 16 H 3.440373 3.922153 3.500661 2.188647 1.091043 17 H 2.184511 3.395770 3.967126 3.473020 2.134695 18 H 1.090684 2.135392 3.473510 3.963501 3.393861 19 H 2.130081 1.090957 2.189599 3.499237 3.922261 6 7 8 9 10 6 C 0.000000 7 C 3.676320 0.000000 8 C 4.222865 2.942797 0.000000 9 O 3.233490 3.827208 4.258225 0.000000 10 O 3.977977 5.710824 4.770065 2.615026 0.000000 11 S 3.446365 4.435583 3.868729 1.410029 1.410810 12 H 4.602605 1.080171 2.700946 4.429930 6.179682 13 H 4.043042 1.080517 4.023222 4.204690 6.368946 14 H 4.882947 4.022266 1.079535 4.883676 4.858996 15 H 4.922584 2.699878 1.080152 4.692335 5.580055 16 H 2.130410 2.637554 4.660646 3.477943 5.340114 17 H 1.088744 4.574262 5.309384 3.779667 4.409025 18 H 2.185184 5.305481 4.575451 4.178241 3.387387 19 H 3.442705 4.659340 2.640752 4.298388 3.490920 11 12 13 14 15 11 S 0.000000 12 H 4.886627 0.000000 13 H 5.071473 1.801394 0.000000 14 H 4.205231 3.723105 5.102676 0.000000 15 H 4.525435 2.081546 3.723573 1.799874 0.000000 16 H 4.355793 3.717674 2.434758 5.615821 4.925316 17 H 4.085030 5.562288 4.763458 5.941767 6.005948 18 H 3.606152 6.003930 5.935635 4.768444 5.562301 19 H 3.374353 4.926651 5.613707 2.442784 3.720839 16 17 18 19 16 H 0.000000 17 H 2.493971 0.000000 18 H 4.306898 2.460532 0.000000 19 H 5.013010 4.306457 2.491155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694365 0.7890827 0.7692049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9617279212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111044362141E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353830 -0.000103148 0.000348216 2 6 0.000282081 -0.000078690 0.000294607 3 6 0.000256626 -0.000059296 0.000265873 4 6 0.000331579 -0.000052792 0.000305243 5 6 0.000550564 -0.000076156 0.000534653 6 6 0.000510451 -0.000089542 0.000506954 7 6 0.000170505 -0.000004737 0.000129058 8 6 0.000156802 -0.000049018 0.000181713 9 8 -0.001164784 0.000173286 -0.001279887 10 8 -0.000174780 0.000254673 0.000035717 11 16 -0.001463855 0.000119321 -0.001516860 12 1 -0.000004918 -0.000003562 -0.000003308 13 1 0.000019223 0.000001068 0.000013448 14 1 0.000008439 -0.000005094 0.000011452 15 1 0.000010779 -0.000002309 0.000012899 16 1 0.000059321 -0.000000311 0.000064170 17 1 0.000054293 -0.000006320 0.000052526 18 1 0.000027118 -0.000009813 0.000025513 19 1 0.000016724 -0.000007561 0.000018008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516860 RMS 0.000410346 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745414 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88299 # 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 -0.459001 -0.379415 1.837420 2 6 0 0.078735 0.795895 1.454075 3 6 0 1.222312 0.871629 0.527569 4 6 0 1.763665 -0.415996 0.015527 5 6 0 1.103237 -1.653381 0.469925 6 6 0 0.063641 -1.640502 1.326632 7 6 0 2.805047 -0.480644 -0.830638 8 6 0 1.728677 2.065854 0.177353 9 8 0 -0.950606 -0.728244 -1.641991 10 8 0 -2.787332 0.604488 -0.340797 11 16 0 -1.560203 0.365169 -0.993879 12 1 0 3.331673 0.386167 -1.202217 13 1 0 3.199238 -1.410282 -1.215198 14 1 0 1.345721 3.005634 0.545532 15 1 0 2.565693 2.187343 -0.494479 16 1 0 1.495729 -2.587539 0.065405 17 1 0 -0.421733 -2.556368 1.659801 18 1 0 -1.297962 -0.429324 2.532507 19 1 0 -0.300807 1.744684 1.836001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874173 2.525289 1.487692 0.000000 5 C 2.435901 2.831449 2.528473 1.474369 0.000000 6 C 1.457532 2.439774 2.879552 2.471537 1.347172 7 C 4.216964 3.779185 2.485643 1.343373 2.441912 8 C 3.677104 2.442360 1.343589 2.487366 3.782787 9 O 3.531240 3.601134 3.462392 3.195643 3.087772 10 O 3.336738 3.387114 4.111286 4.677598 4.570751 11 S 3.127827 2.977268 3.211495 3.560508 3.648449 12 H 4.918812 4.219640 2.770782 2.141265 3.452787 13 H 4.874820 4.661520 3.486057 2.136389 2.700362 14 H 4.047783 2.704376 2.137646 3.487568 4.665933 15 H 4.601605 3.452238 2.140177 2.771413 4.221375 16 H 3.440467 3.922231 3.500599 2.188579 1.091026 17 H 2.184505 3.395653 3.966862 3.472866 2.134649 18 H 1.090639 2.135292 3.473332 3.963448 3.393864 19 H 2.129982 1.090927 2.189546 3.499244 3.922288 6 7 8 9 10 6 C 0.000000 7 C 3.676193 0.000000 8 C 4.222589 2.942665 0.000000 9 O 3.267053 3.850264 4.277330 0.000000 10 O 3.993538 5.717706 4.774767 2.615882 0.000000 11 S 3.470499 4.449434 3.883406 1.409685 1.410544 12 H 4.602445 1.080170 2.700770 4.446710 6.183197 13 H 4.043002 1.080509 4.023093 4.227119 6.376746 14 H 4.882666 4.022141 1.079536 4.899002 4.861400 15 H 4.922307 2.699713 1.080146 4.709755 5.584257 16 H 2.130363 2.637463 4.660564 3.515215 5.357111 17 H 1.088761 4.574170 5.309129 3.810981 4.425998 18 H 2.185188 5.305475 4.575282 4.199576 3.397479 19 H 3.442639 4.659333 2.640657 4.316716 3.495898 11 12 13 14 15 11 S 0.000000 12 H 4.896356 0.000000 13 H 5.084633 1.801371 0.000000 14 H 4.217373 3.722934 5.102550 0.000000 15 H 4.537922 2.081310 3.723402 1.799877 0.000000 16 H 4.379416 3.717591 2.434711 5.615746 4.925220 17 H 4.107738 5.562168 4.763461 5.941494 6.005700 18 H 3.624277 6.003891 5.935686 4.768235 5.562142 19 H 3.390776 4.926586 5.613728 2.442613 3.720740 16 17 18 19 16 H 0.000000 17 H 2.493939 0.000000 18 H 4.306877 2.460428 0.000000 19 H 5.013053 4.306358 2.491134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634963 0.7829991 0.7641104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5046978447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113134297389E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337265 -0.000092898 0.000332378 2 6 0.000263143 -0.000070587 0.000274074 3 6 0.000237617 -0.000051707 0.000244833 4 6 0.000299531 -0.000044828 0.000273686 5 6 0.000488715 -0.000064374 0.000468462 6 6 0.000469245 -0.000079528 0.000464033 7 6 0.000165423 -0.000003415 0.000127478 8 6 0.000156102 -0.000042283 0.000179444 9 8 -0.001071906 0.000137514 -0.001142973 10 8 -0.000147676 0.000222049 0.000028764 11 16 -0.001377821 0.000119961 -0.001432294 12 1 -0.000002248 -0.000002929 -0.000000976 13 1 0.000018164 0.000001047 0.000012931 14 1 0.000009339 -0.000004386 0.000012356 15 1 0.000011072 -0.000001911 0.000013041 16 1 0.000051730 -0.000000448 0.000054481 17 1 0.000050024 -0.000005360 0.000047883 18 1 0.000026597 -0.000008940 0.000025568 19 1 0.000015683 -0.000006977 0.000016833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432294 RMS 0.000379247 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033791 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18621 # 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 -0.452041 -0.381088 1.844288 2 6 0 0.084154 0.794404 1.459754 3 6 0 1.227099 0.870571 0.532579 4 6 0 1.769560 -0.416781 0.021097 5 6 0 1.112860 -1.654651 0.479304 6 6 0 0.073219 -1.642115 1.335875 7 6 0 2.808568 -0.480746 -0.828051 8 6 0 1.731966 2.065060 0.181097 9 8 0 -0.966730 -0.726530 -1.659264 10 8 0 -2.790307 0.607997 -0.339929 11 16 0 -1.570483 0.366101 -1.005088 12 1 0 3.332195 0.386523 -1.202781 13 1 0 3.203666 -1.410209 -1.212076 14 1 0 1.348141 3.004696 0.548739 15 1 0 2.568512 2.186948 -0.491238 16 1 0 1.508157 -2.588890 0.077761 17 1 0 -0.409888 -2.558327 1.671425 18 1 0 -1.291307 -0.431400 2.538908 19 1 0 -0.296985 1.743145 1.840119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874163 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471367 1.347117 7 C 4.216978 3.779218 2.485641 1.343385 2.441855 8 C 3.676919 2.442296 1.343590 2.487277 3.782653 9 O 3.557964 3.625723 3.488236 3.225963 3.124031 10 O 3.349116 3.396488 4.119438 4.687525 4.585349 11 S 3.150896 2.999452 3.231931 3.580761 3.672490 12 H 4.918771 4.219625 2.770777 2.141263 3.452716 13 H 4.874900 4.661582 3.486057 2.136416 2.700368 14 H 4.047547 2.704256 2.137616 3.487478 4.665800 15 H 4.601438 3.452185 2.140196 2.771321 4.221227 16 H 3.440550 3.922291 3.500532 2.188516 1.091009 17 H 2.184498 3.395540 3.966616 3.472722 2.134607 18 H 1.090594 2.135197 3.473162 3.963394 3.393866 19 H 2.129888 1.090895 2.189493 3.499246 3.922307 6 7 8 9 10 6 C 0.000000 7 C 3.676069 0.000000 8 C 4.222333 2.942546 0.000000 9 O 3.300098 3.873526 4.296843 0.000000 10 O 4.008878 5.724598 4.779691 2.616684 0.000000 11 S 3.494967 4.463696 3.898675 1.409363 1.410290 12 H 4.602290 1.080168 2.700618 4.464081 6.186970 13 H 4.042960 1.080500 4.022975 4.249658 6.384474 14 H 4.882403 4.022027 1.079536 4.914870 4.864221 15 H 4.922047 2.699567 1.080139 4.727639 5.588641 16 H 2.130324 2.637392 4.660474 3.551155 5.373206 17 H 1.088776 4.574078 5.308891 3.841750 4.442696 18 H 2.185189 5.305452 4.575124 4.221031 3.408087 19 H 3.442571 4.659322 2.640573 4.335150 3.501118 11 12 13 14 15 11 S 0.000000 12 H 4.906705 0.000000 13 H 5.098100 1.801347 0.000000 14 H 4.230240 3.722785 5.102434 0.000000 15 H 4.550913 2.081115 3.723247 1.799880 0.000000 16 H 4.402562 3.717524 2.434691 5.615659 4.925114 17 H 4.130736 5.562049 4.763457 5.941239 6.005466 18 H 3.643331 6.003833 5.935716 4.768041 5.561990 19 H 3.407822 4.926522 5.613741 2.442460 3.720653 16 17 18 19 16 H 0.000000 17 H 2.493912 0.000000 18 H 4.306856 2.460334 0.000000 19 H 5.013080 4.306259 2.491110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576753 0.7769691 0.7589178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0507840334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 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) = -0.115053434284E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 0.000320849 -0.000082944 0.000317394 2 6 0.000249519 -0.000062877 0.000260268 3 6 0.000221753 -0.000044597 0.000227982 4 6 0.000271270 -0.000037532 0.000246443 5 6 0.000432962 -0.000054023 0.000410131 6 6 0.000428965 -0.000069951 0.000422093 7 6 0.000158516 -0.000001624 0.000124042 8 6 0.000153132 -0.000036073 0.000175180 9 8 -0.000985555 0.000104327 -0.001020923 10 8 -0.000121876 0.000193022 0.000021376 11 16 -0.001298995 0.000118291 -0.001353973 12 1 -0.000000137 -0.000002274 0.000000837 13 1 0.000016908 0.000001057 0.000012140 14 1 0.000009941 -0.000003735 0.000012943 15 1 0.000010864 -0.000001538 0.000012699 16 1 0.000044973 -0.000000594 0.000046083 17 1 0.000045620 -0.000004569 0.000043210 18 1 0.000025955 -0.000008061 0.000025462 19 1 0.000015336 -0.000006302 0.000016614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353973 RMS 0.000351132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005474115 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48942 # 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 -0.444845 -0.382715 1.851424 2 6 0 0.089782 0.792969 1.465668 3 6 0 1.231976 0.869584 0.537675 4 6 0 1.775378 -0.417487 0.026552 5 6 0 1.122118 -1.655807 0.488215 6 6 0 0.082709 -1.643644 1.344994 7 6 0 2.812207 -0.480802 -0.825320 8 6 0 1.735450 2.064327 0.185054 9 8 0 -0.982855 -0.725166 -1.676033 10 8 0 -2.793165 0.611355 -0.339072 11 16 0 -1.580963 0.367057 -1.016658 12 1 0 3.333116 0.386886 -1.202850 13 1 0 3.208119 -1.410084 -1.208916 14 1 0 1.350910 3.003808 0.552345 15 1 0 2.571465 2.186615 -0.487855 16 1 0 1.519823 -2.590071 0.089162 17 1 0 -0.398224 -2.560188 1.682799 18 1 0 -1.284235 -0.433442 2.545793 19 1 0 -0.292835 1.741642 1.844623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874153 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457645 2.439610 2.879045 2.471210 1.347067 7 C 4.216986 3.779248 2.485644 1.343395 2.441805 8 C 3.676749 2.442242 1.343591 2.487190 3.782522 9 O 3.584645 3.650421 3.514144 3.255966 3.159268 10 O 3.361703 3.406091 4.127605 4.697209 4.599333 11 S 3.174715 3.022372 3.252862 3.601225 3.696386 12 H 4.918726 4.219610 2.770779 2.141260 3.452652 13 H 4.874968 4.661638 3.486060 2.136441 2.700376 14 H 4.047330 2.704147 2.137585 3.487390 4.665669 15 H 4.601284 3.452137 2.140213 2.771230 4.221081 16 H 3.440626 3.922339 3.500462 2.188458 1.090991 17 H 2.184490 3.395432 3.966384 3.472588 2.134567 18 H 1.090549 2.135106 3.473001 3.963339 3.393868 19 H 2.129799 1.090863 2.189440 3.499246 3.922320 6 7 8 9 10 6 C 0.000000 7 C 3.675953 0.000000 8 C 4.222092 2.942438 0.000000 9 O 3.332512 3.896912 4.316723 0.000000 10 O 4.023897 5.731443 4.784787 2.617436 0.000000 11 S 3.519677 4.478327 3.914515 1.409063 1.410049 12 H 4.602142 1.080165 2.700485 4.481983 6.190946 13 H 4.042920 1.080490 4.022864 4.272186 6.392046 14 H 4.882155 4.021922 1.079536 4.931265 4.867424 15 H 4.921802 2.699435 1.080131 4.745885 5.593106 16 H 2.130290 2.637338 4.660376 3.585691 5.388355 17 H 1.088788 4.573989 5.308666 3.871802 4.458966 18 H 2.185187 5.305420 4.574979 4.242611 3.419198 19 H 3.442503 4.659307 2.640499 4.353882 3.506811 11 12 13 14 15 11 S 0.000000 12 H 4.917645 0.000000 13 H 5.111800 1.801323 0.000000 14 H 4.243831 3.722651 5.102324 0.000000 15 H 4.564327 2.080950 3.723104 1.799882 0.000000 16 H 4.425191 3.717472 2.434690 5.615563 4.925000 17 H 4.153878 5.561934 4.763451 5.940997 6.005242 18 H 3.663319 6.003765 5.935732 4.767862 5.561847 19 H 3.425739 4.926457 5.613747 2.442324 3.720574 16 17 18 19 16 H 0.000000 17 H 2.493888 0.000000 18 H 4.306835 2.460249 0.000000 19 H 5.013094 4.306162 2.491084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519588 0.7709962 0.7536432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6001450646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 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) = -0.116818976313E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 0.000305092 -0.000073455 0.000303706 2 6 0.000239989 -0.000055485 0.000251525 3 6 0.000208360 -0.000037942 0.000214448 4 6 0.000246146 -0.000030817 0.000222802 5 6 0.000382519 -0.000044863 0.000358506 6 6 0.000390303 -0.000060903 0.000382023 7 6 0.000150463 0.000000442 0.000119499 8 6 0.000148608 -0.000030322 0.000169646 9 8 -0.000906173 0.000073954 -0.000913159 10 8 -0.000097300 0.000167278 0.000013738 11 16 -0.001226622 0.000114387 -0.001281316 12 1 0.000001549 -0.000001621 0.000002263 13 1 0.000015534 0.000001088 0.000011188 14 1 0.000010324 -0.000003136 0.000013299 15 1 0.000010302 -0.000001192 0.000012033 16 1 0.000038917 -0.000000739 0.000038762 17 1 0.000041218 -0.000003944 0.000038658 18 1 0.000025281 -0.000007198 0.000025294 19 1 0.000015489 -0.000005533 0.000017083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281316 RMS 0.000325814 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006069460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79263 # 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 -0.437418 -0.384276 1.858837 2 6 0 0.095687 0.791602 1.471914 3 6 0 1.236962 0.868679 0.542895 4 6 0 1.781112 -0.418106 0.031904 5 6 0 1.130981 -1.656842 0.496643 6 6 0 0.092044 -1.645074 1.353934 7 6 0 2.815932 -0.480800 -0.822470 8 6 0 1.739099 2.063666 0.189197 9 8 0 -0.998952 -0.724178 -1.692303 10 8 0 -2.795879 0.614559 -0.338235 11 16 0 -1.591631 0.368015 -1.028589 12 1 0 3.334410 0.387273 -1.202443 13 1 0 3.212534 -1.409895 -1.205779 14 1 0 1.354007 3.002983 0.556329 15 1 0 2.574472 2.186353 -0.484424 16 1 0 1.530688 -2.591082 0.099587 17 1 0 -0.386857 -2.561929 1.693809 18 1 0 -1.276750 -0.435426 2.553176 19 1 0 -0.288216 1.740186 1.849694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874144 2.525407 1.487625 0.000000 5 C 2.436159 2.831584 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471065 1.347024 7 C 4.216991 3.779277 2.485651 1.343405 2.441761 8 C 3.676594 2.442194 1.343592 2.487107 3.782395 9 O 3.611295 3.675336 3.540143 3.285624 3.193425 10 O 3.374483 3.416012 4.135792 4.706617 4.612647 11 S 3.199278 3.046143 3.274319 3.621881 3.720080 12 H 4.918680 4.219597 2.770785 2.141257 3.452594 13 H 4.875030 4.661691 3.486064 2.136463 2.700387 14 H 4.047130 2.704048 2.137554 3.487305 4.665542 15 H 4.601140 3.452096 2.140230 2.771141 4.220938 16 H 3.440697 3.922379 3.500391 2.188405 1.090974 17 H 2.184483 3.395329 3.966164 3.472462 2.134530 18 H 1.090504 2.135019 3.472846 3.963285 3.393869 19 H 2.129715 1.090830 2.189387 3.499243 3.922329 6 7 8 9 10 6 C 0.000000 7 C 3.675844 0.000000 8 C 4.221866 2.942337 0.000000 9 O 3.364206 3.920355 4.336939 0.000000 10 O 4.038499 5.738181 4.790002 2.618141 0.000000 11 S 3.544531 4.493282 3.930903 1.408783 1.409818 12 H 4.602003 1.080162 2.700365 4.500368 6.195076 13 H 4.042882 1.080480 4.022759 4.294593 6.399381 14 H 4.881922 4.021823 1.079537 4.948181 4.870972 15 H 4.921569 2.699312 1.080123 4.764401 5.597551 16 H 2.130261 2.637296 4.660273 3.618740 5.402500 17 H 1.088800 4.573906 5.308453 3.900993 4.474670 18 H 2.185183 5.305383 4.574844 4.264345 3.430813 19 H 3.442435 4.659288 2.640434 4.373097 3.513182 11 12 13 14 15 11 S 0.000000 12 H 4.929146 0.000000 13 H 5.125657 1.801299 0.000000 14 H 4.258146 3.722529 5.102219 0.000000 15 H 4.578087 2.080805 3.722966 1.799885 0.000000 16 H 4.447236 3.717431 2.434705 5.615460 4.924880 17 H 4.177021 5.561825 4.763445 5.940768 6.005027 18 H 3.684252 6.003691 5.935739 4.767697 5.561713 19 H 3.444744 4.926391 5.613748 2.442201 3.720504 16 17 18 19 16 H 0.000000 17 H 2.493867 0.000000 18 H 4.306815 2.460170 0.000000 19 H 5.013099 4.306069 2.491059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463323 0.7650840 0.7483053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1529979157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118447126744E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 0.000290346 -0.000064524 0.000291531 2 6 0.000233493 -0.000048395 0.000246438 3 6 0.000196872 -0.000031713 0.000203482 4 6 0.000223616 -0.000024606 0.000202156 5 6 0.000336720 -0.000036718 0.000312633 6 6 0.000353745 -0.000052420 0.000344422 7 6 0.000141829 0.000002640 0.000114430 8 6 0.000143112 -0.000024994 0.000163412 9 8 -0.000833940 0.000046537 -0.000818815 10 8 -0.000073874 0.000144524 0.000006003 11 16 -0.001159997 0.000108378 -0.001213738 12 1 0.000002916 -0.000000980 0.000003403 13 1 0.000014114 0.000001132 0.000010168 14 1 0.000010559 -0.000002589 0.000013496 15 1 0.000009491 -0.000000873 0.000011177 16 1 0.000033447 -0.000000865 0.000032338 17 1 0.000036931 -0.000003457 0.000034338 18 1 0.000024638 -0.000006370 0.000025120 19 1 0.000015983 -0.000004706 0.000018007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213738 RMS 0.000303086 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006817120 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09584 # 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 -0.429765 -0.385755 1.866542 2 6 0 0.101922 0.790315 1.478572 3 6 0 1.242069 0.867862 0.548270 4 6 0 1.786749 -0.418630 0.037157 5 6 0 1.139407 -1.657750 0.504567 6 6 0 0.101165 -1.646389 1.362643 7 6 0 2.819713 -0.480729 -0.819518 8 6 0 1.742886 2.063089 0.193504 9 8 0 -1.014995 -0.723585 -1.708088 10 8 0 -2.798422 0.617610 -0.337428 11 16 0 -1.602469 0.368947 -1.040872 12 1 0 3.336059 0.387696 -1.201571 13 1 0 3.216855 -1.409630 -1.202711 14 1 0 1.357414 3.002234 0.560677 15 1 0 2.577457 2.186175 -0.481023 16 1 0 1.540698 -2.591923 0.109002 17 1 0 -0.375887 -2.563535 1.704359 18 1 0 -1.268846 -0.437334 2.561082 19 1 0 -0.283007 1.738788 1.855485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874138 2.525444 1.487608 0.000000 5 C 2.436236 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439459 2.878597 2.470931 1.346986 7 C 4.216995 3.779307 2.485660 1.343414 2.441723 8 C 3.676452 2.442154 1.343593 2.487026 3.782273 9 O 3.637939 3.700568 3.566257 3.314913 3.226445 10 O 3.387442 3.426322 4.143990 4.715708 4.625225 11 S 3.224573 3.070847 3.296314 3.642695 3.743497 12 H 4.918635 4.219587 2.770794 2.141254 3.452541 13 H 4.875087 4.661742 3.486070 2.136482 2.700399 14 H 4.046944 2.703956 2.137522 3.487222 4.665418 15 H 4.601008 3.452060 2.140247 2.771054 4.220799 16 H 3.440763 3.922414 3.500322 2.188357 1.090956 17 H 2.184475 3.395231 3.965957 3.472345 2.134494 18 H 1.090460 2.134936 3.472699 3.963232 3.393870 19 H 2.129635 1.090796 2.189333 3.499238 3.922335 6 7 8 9 10 6 C 0.000000 7 C 3.675744 0.000000 8 C 4.221653 2.942241 0.000000 9 O 3.395110 3.943795 4.357466 0.000000 10 O 4.052596 5.744754 4.795287 2.618802 0.000000 11 S 3.569431 4.508508 3.947810 1.408520 1.409599 12 H 4.601873 1.080157 2.700255 4.519201 6.199311 13 H 4.042848 1.080470 4.022658 4.316783 6.406400 14 H 4.881701 4.021728 1.079537 4.965617 4.874833 15 H 4.921349 2.699194 1.080114 4.783106 5.601883 16 H 2.130237 2.637265 4.660167 3.650215 5.415567 17 H 1.088810 4.573828 5.308251 3.929207 4.489683 18 H 2.185177 5.305342 4.574720 4.286279 3.442945 19 H 3.442369 4.659267 2.640377 4.392965 3.520401 11 12 13 14 15 11 S 0.000000 12 H 4.941178 0.000000 13 H 5.139593 1.801275 0.000000 14 H 4.273180 3.722414 5.102117 0.000000 15 H 4.592117 2.080671 3.722832 1.799889 0.000000 16 H 4.468609 3.717398 2.434730 5.615354 4.924756 17 H 4.200030 5.561721 4.763439 5.940550 6.004823 18 H 3.706139 6.003614 5.935740 4.767545 5.561587 19 H 3.465016 4.926326 5.613745 2.442090 3.720441 16 17 18 19 16 H 0.000000 17 H 2.493847 0.000000 18 H 4.306796 2.460098 0.000000 19 H 5.013099 4.305979 2.491035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407824 0.7592373 0.7429238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7096389025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119952956312E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276795 -0.000056220 0.000280868 2 6 0.000229134 -0.000041635 0.000243820 3 6 0.000186819 -0.000025892 0.000194461 4 6 0.000203247 -0.000018860 0.000184009 5 6 0.000295019 -0.000029438 0.000271719 6 6 0.000319582 -0.000044490 0.000309649 7 6 0.000133057 0.000004866 0.000109234 8 6 0.000137096 -0.000020063 0.000156898 9 8 -0.000768806 0.000022140 -0.000736807 10 8 -0.000051592 0.000124494 -0.000001681 11 16 -0.001098382 0.000100440 -0.001150621 12 1 0.000004046 -0.000000367 0.000004339 13 1 0.000012699 0.000001192 0.000009145 14 1 0.000010699 -0.000002097 0.000013580 15 1 0.000008509 -0.000000582 0.000010243 16 1 0.000028470 -0.000000946 0.000026681 17 1 0.000032839 -0.000003070 0.000030312 18 1 0.000024069 -0.000005593 0.000024965 19 1 0.000016698 -0.000003878 0.000019185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150621 RMS 0.000282710 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007703380 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39905 # 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 -0.421888 -0.387134 1.874552 2 6 0 0.108530 0.789120 1.485705 3 6 0 1.247302 0.867145 0.553819 4 6 0 1.792274 -0.419052 0.042311 5 6 0 1.147354 -1.658523 0.511959 6 6 0 0.110019 -1.647574 1.371083 7 6 0 2.823525 -0.480581 -0.816480 8 6 0 1.746788 2.062604 0.197956 9 8 0 -1.030964 -0.723403 -1.723413 10 8 0 -2.800761 0.620509 -0.336661 11 16 0 -1.613455 0.369825 -1.053487 12 1 0 3.338052 0.388165 -1.200237 13 1 0 3.221034 -1.409280 -1.199750 14 1 0 1.361118 3.001571 0.565378 15 1 0 2.580361 2.186089 -0.477717 16 1 0 1.549795 -2.592593 0.117366 17 1 0 -0.365405 -2.564990 1.714372 18 1 0 -1.260516 -0.439144 2.569538 19 1 0 -0.277112 1.737462 1.862120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874133 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527992 1.474036 0.000000 6 C 1.457778 2.439390 2.878393 2.470806 1.346951 7 C 4.217000 3.779338 2.485671 1.343423 2.441689 8 C 3.676322 2.442119 1.343594 2.486948 3.782156 9 O 3.664614 3.726206 3.592509 3.343813 3.258283 10 O 3.400565 3.437066 4.152180 4.724434 4.636999 11 S 3.250574 3.096537 3.318839 3.663617 3.766548 12 H 4.918594 4.219581 2.770806 2.141251 3.452493 13 H 4.875141 4.661794 3.486077 2.136498 2.700411 14 H 4.046773 2.703870 2.137489 3.487141 4.665300 15 H 4.600886 3.452028 2.140263 2.770969 4.220665 16 H 3.440826 3.922445 3.500254 2.188312 1.090939 17 H 2.184469 3.395138 3.965761 3.472235 2.134460 18 H 1.090416 2.134857 3.472559 3.963181 3.393870 19 H 2.129560 1.090761 2.189279 3.499231 3.922341 6 7 8 9 10 6 C 0.000000 7 C 3.675652 0.000000 8 C 4.221452 2.942148 0.000000 9 O 3.425177 3.967187 4.378287 0.000000 10 O 4.066108 5.751106 4.800589 2.619419 0.000000 11 S 3.594274 4.523953 3.965204 1.408276 1.409389 12 H 4.601752 1.080152 2.700150 4.538458 6.203610 13 H 4.042819 1.080459 4.022557 4.338679 6.413032 14 H 4.881492 4.021635 1.079536 4.983577 4.878972 15 H 4.921141 2.699078 1.080105 4.801934 5.606016 16 H 2.130216 2.637243 4.660060 3.680034 5.427476 17 H 1.088819 4.573756 5.308060 3.956359 4.503898 18 H 2.185169 5.305301 4.574606 4.308471 3.455606 19 H 3.442305 4.659245 2.640327 4.413637 3.528602 11 12 13 14 15 11 S 0.000000 12 H 4.953715 0.000000 13 H 5.153532 1.801251 0.000000 14 H 4.288927 3.722305 5.102017 0.000000 15 H 4.606346 2.080543 3.722698 1.799892 0.000000 16 H 4.489205 3.717373 2.434762 5.615245 4.924631 17 H 4.222773 5.561625 4.763436 5.940343 6.004627 18 H 3.728982 6.003538 5.935739 4.767404 5.561470 19 H 3.486690 4.926260 5.613739 2.441988 3.720383 16 17 18 19 16 H 0.000000 17 H 2.493828 0.000000 18 H 4.306777 2.460031 0.000000 19 H 5.013096 4.305894 2.491012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352982 0.7534620 0.7375192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2704448730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121350231806E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264460 -0.000048577 0.000271527 2 6 0.000226164 -0.000035251 0.000242694 3 6 0.000177831 -0.000020475 0.000186874 4 6 0.000184713 -0.000013558 0.000167962 5 6 0.000256998 -0.000022905 0.000235164 6 6 0.000287941 -0.000037072 0.000277811 7 6 0.000124464 0.000007054 0.000104173 8 6 0.000130872 -0.000015513 0.000150385 9 8 -0.000710517 0.000000744 -0.000665922 10 8 -0.000030425 0.000106929 -0.000009232 11 16 -0.001041076 0.000090813 -0.001091216 12 1 0.000004989 0.000000197 0.000005125 13 1 0.000011331 0.000001276 0.000008169 14 1 0.000010780 -0.000001663 0.000013581 15 1 0.000007413 -0.000000321 0.000009317 16 1 0.000023916 -0.000000945 0.000021695 17 1 0.000028996 -0.000002739 0.000026616 18 1 0.000023600 -0.000004883 0.000024824 19 1 0.000017550 -0.000003112 0.000020451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091216 RMS 0.000264420 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008712641 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70225 # 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 -0.413792 -0.388400 1.882877 2 6 0 0.115539 0.788030 1.493357 3 6 0 1.252662 0.866535 0.559554 4 6 0 1.797668 -0.419363 0.047364 5 6 0 1.154784 -1.659155 0.518798 6 6 0 0.118561 -1.648620 1.379220 7 6 0 2.827348 -0.480349 -0.813362 8 6 0 1.750782 2.062221 0.202537 9 8 0 -1.046846 -0.723637 -1.738311 10 8 0 -2.802866 0.623259 -0.335941 11 16 0 -1.624557 0.370617 -1.066403 12 1 0 3.340381 0.388691 -1.198439 13 1 0 3.225035 -1.408840 -1.196921 14 1 0 1.365105 3.001004 0.570420 15 1 0 2.583133 2.186104 -0.474554 16 1 0 1.557920 -2.593089 0.124642 17 1 0 -0.355481 -2.566282 1.723789 18 1 0 -1.251753 -0.440841 2.578567 19 1 0 -0.270461 1.736221 1.869686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527914 1.473985 0.000000 6 C 1.457815 2.439324 2.878201 2.470691 1.346921 7 C 4.217007 3.779371 2.485684 1.343431 2.441660 8 C 3.676203 2.442089 1.343596 2.486873 3.782046 9 O 3.691362 3.752327 3.618918 3.372311 3.288907 10 O 3.413837 3.448270 4.160337 4.732748 4.647901 11 S 3.277241 3.123225 3.341864 3.684585 3.789138 12 H 4.918557 4.219579 2.770820 2.141247 3.452450 13 H 4.875195 4.661845 3.486085 2.136512 2.700424 14 H 4.046613 2.703790 2.137457 3.487064 4.665188 15 H 4.600774 3.452000 2.140279 2.770887 4.220538 16 H 3.440886 3.922475 3.500189 2.188272 1.090922 17 H 2.184463 3.395050 3.965576 3.472133 2.134427 18 H 1.090373 2.134782 3.472426 3.963133 3.393871 19 H 2.129490 1.090727 2.189225 3.499223 3.922346 6 7 8 9 10 6 C 0.000000 7 C 3.675568 0.000000 8 C 4.221264 2.942058 0.000000 9 O 3.454384 3.990501 4.399388 0.000000 10 O 4.078964 5.757186 4.805859 2.619996 0.000000 11 S 3.618957 4.539562 3.983044 1.408049 1.409190 12 H 4.601640 1.080147 2.700048 4.558125 6.207931 13 H 4.042794 1.080448 4.022458 4.360227 6.419214 14 H 4.881294 4.021545 1.079536 5.002070 4.883354 15 H 4.920945 2.698963 1.080096 4.820833 5.609874 16 H 2.130198 2.637227 4.659954 3.708133 5.438151 17 H 1.088828 4.573690 5.307879 3.982394 4.517228 18 H 2.185160 5.305262 4.574501 4.330982 3.468807 19 H 3.442243 4.659221 2.640281 4.435237 3.537874 11 12 13 14 15 11 S 0.000000 12 H 4.966726 0.000000 13 H 5.167402 1.801228 0.000000 14 H 4.305369 3.722198 5.101917 0.000000 15 H 4.620707 2.080415 3.722563 1.799896 0.000000 16 H 4.508913 3.717354 2.434799 5.615138 4.924508 17 H 4.245126 5.561535 4.763435 5.940147 6.004443 18 H 3.752766 6.003465 5.935736 4.767274 5.561362 19 H 3.509853 4.926196 5.613731 2.441894 3.720330 16 17 18 19 16 H 0.000000 17 H 2.493810 0.000000 18 H 4.306760 2.459969 0.000000 19 H 5.013090 4.305815 2.490993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298723 0.7477650 0.7321110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8358541302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122651238361E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 0.000253238 -0.000041624 0.000263186 2 6 0.000223953 -0.000029296 0.000242234 3 6 0.000169612 -0.000015461 0.000180298 4 6 0.000167768 -0.000008698 0.000153698 5 6 0.000222339 -0.000017018 0.000202474 6 6 0.000258824 -0.000030110 0.000248875 7 6 0.000116258 0.000009157 0.000099386 8 6 0.000124656 -0.000011331 0.000144040 9 8 -0.000658664 -0.000017736 -0.000604884 10 8 -0.000010466 0.000091616 -0.000016553 11 16 -0.000987265 0.000079760 -0.001034714 12 1 0.000005780 0.000000691 0.000005807 13 1 0.000010032 0.000001390 0.000007266 14 1 0.000010826 -0.000001291 0.000013514 15 1 0.000006245 -0.000000092 0.000008467 16 1 0.000019731 -0.000000818 0.000017317 17 1 0.000025432 -0.000002420 0.000023256 18 1 0.000023231 -0.000004250 0.000024664 19 1 0.000018469 -0.000002468 0.000021668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034714 RMS 0.000247926 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009812427 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00545 # 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 -0.405486 -0.389539 1.891522 2 6 0 0.122960 0.787055 1.501549 3 6 0 1.258143 0.866039 0.565478 4 6 0 1.802914 -0.419559 0.052311 5 6 0 1.161660 -1.659638 0.525062 6 6 0 0.126752 -1.649514 1.387030 7 6 0 2.831164 -0.480025 -0.810171 8 6 0 1.754850 2.061947 0.207232 9 8 0 -1.062638 -0.724288 -1.752827 10 8 0 -2.804708 0.625868 -0.335276 11 16 0 -1.635740 0.371295 -1.079579 12 1 0 3.343042 0.389278 -1.196174 13 1 0 3.228830 -1.408303 -1.194239 14 1 0 1.369364 3.000542 0.575794 15 1 0 2.585737 2.186226 -0.471569 16 1 0 1.565027 -2.593408 0.130801 17 1 0 -0.346170 -2.567399 1.732567 18 1 0 -1.242554 -0.442410 2.588184 19 1 0 -0.263011 1.735074 1.878238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457851 2.439262 2.878020 2.470583 1.346894 7 C 4.217017 3.779406 2.485698 1.343439 2.441635 8 C 3.676094 2.442063 1.343597 2.486801 3.781942 9 O 3.718224 3.778990 3.645505 3.400408 3.318307 10 O 3.427236 3.459935 4.168429 4.740604 4.657874 11 S 3.304517 3.150890 3.365344 3.705532 3.811169 12 H 4.918524 4.219581 2.770834 2.141244 3.452410 13 H 4.875248 4.661898 3.486093 2.136524 2.700437 14 H 4.046465 2.703714 2.137424 3.486989 4.665082 15 H 4.600671 3.451977 2.140295 2.770808 4.220419 16 H 3.440944 3.922504 3.500128 2.188235 1.090905 17 H 2.184458 3.394968 3.965402 3.472037 2.134396 18 H 1.090329 2.134710 3.472300 3.963086 3.393871 19 H 2.129426 1.090692 2.189171 3.499214 3.922351 6 7 8 9 10 6 C 0.000000 7 C 3.675492 0.000000 8 C 4.221086 2.941969 0.000000 9 O 3.482728 4.013721 4.420767 0.000000 10 O 4.091108 5.762949 4.811051 2.620531 0.000000 11 S 3.643379 4.555278 4.001285 1.407840 1.409000 12 H 4.601536 1.080141 2.699948 4.578199 6.212242 13 H 4.042773 1.080438 4.022358 4.381392 6.424893 14 H 4.881108 4.021456 1.079536 5.021103 4.887945 15 H 4.920762 2.698848 1.080087 4.839768 5.613394 16 H 2.130183 2.637218 4.659850 3.734473 5.447528 17 H 1.088836 4.573631 5.307709 4.007288 4.529607 18 H 2.185149 5.305225 4.574404 4.353873 3.482551 19 H 3.442186 4.659198 2.640240 4.457858 3.548268 11 12 13 14 15 11 S 0.000000 12 H 4.980180 0.000000 13 H 5.181135 1.801206 0.000000 14 H 4.322482 3.722093 5.101817 0.000000 15 H 4.635139 2.080285 3.722426 1.799901 0.000000 16 H 4.527626 3.717339 2.434840 5.615032 4.924388 17 H 4.266975 5.561451 4.763436 5.939962 6.004268 18 H 3.777459 6.003396 5.935735 4.767153 5.561261 19 H 3.534538 4.926133 5.613723 2.441806 3.720281 16 17 18 19 16 H 0.000000 17 H 2.493793 0.000000 18 H 4.306744 2.459912 0.000000 19 H 5.013084 4.305741 2.490977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245015 0.7421539 0.7267172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4063302278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123866626745E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242931 -0.000035382 0.000255441 2 6 0.000221972 -0.000023813 0.000241757 3 6 0.000161923 -0.000010851 0.000174386 4 6 0.000152227 -0.000004278 0.000140940 5 6 0.000190806 -0.000011697 0.000173269 6 6 0.000232125 -0.000023544 0.000222670 7 6 0.000108569 0.000011140 0.000094933 8 6 0.000118580 -0.000007505 0.000137942 9 8 -0.000612727 -0.000033428 -0.000552404 10 8 0.000008182 0.000078348 -0.000023586 11 16 -0.000936121 0.000067558 -0.000980231 12 1 0.000006434 0.000001093 0.000006408 13 1 0.000008820 0.000001541 0.000006455 14 1 0.000010849 -0.000000983 0.000013384 15 1 0.000005039 0.000000106 0.000007738 16 1 0.000015876 -0.000000531 0.000013504 17 1 0.000022160 -0.000002076 0.000020222 18 1 0.000022951 -0.000003703 0.000024444 19 1 0.000019404 -0.000001995 0.000022728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980231 RMS 0.000232923 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= -0.0000000031 Current lowest Hessian eigenvalue = 0.0000000274 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010973100 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30865 # 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 -0.396979 -0.390543 1.900479 2 6 0 0.130795 0.786200 1.510287 3 6 0 1.263735 0.865664 0.571588 4 6 0 1.807998 -0.419633 0.057147 5 6 0 1.167957 -1.659967 0.530743 6 6 0 0.134567 -1.650251 1.394494 7 6 0 2.834962 -0.479606 -0.806910 8 6 0 1.758977 2.061788 0.212031 9 8 0 -1.078347 -0.725349 -1.767011 10 8 0 -2.806264 0.628347 -0.334672 11 16 0 -1.646968 0.371830 -1.092965 12 1 0 3.346030 0.389931 -1.193441 13 1 0 3.232403 -1.407665 -1.191708 14 1 0 1.373881 3.000191 0.581489 15 1 0 2.588147 2.186461 -0.468778 16 1 0 1.571086 -2.593548 0.135832 17 1 0 -0.337512 -2.568334 1.740682 18 1 0 -1.232925 -0.443840 2.598389 19 1 0 -0.254744 1.734031 1.887792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527777 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 C 4.217029 3.779443 2.485712 1.343447 2.441613 8 C 3.675994 2.442042 1.343599 2.486733 3.781844 9 O 3.745242 3.806243 3.672291 3.428119 3.346500 10 O 3.440739 3.472046 4.176424 4.747967 4.666878 11 S 3.332325 3.179475 3.389218 3.726386 3.832548 12 H 4.918495 4.219586 2.770849 2.141240 3.452375 13 H 4.875302 4.661952 3.486100 2.136534 2.700450 14 H 4.046327 2.703643 2.137390 3.486917 4.664982 15 H 4.600577 3.451957 2.140312 2.770732 4.220307 16 H 3.441001 3.922532 3.500071 2.188202 1.090889 17 H 2.184455 3.394892 3.965238 3.471947 2.134366 18 H 1.090287 2.134642 3.472180 3.963043 3.393871 19 H 2.129368 1.090658 2.189117 3.499205 3.922358 6 7 8 9 10 6 C 0.000000 7 C 3.675422 0.000000 8 C 4.220919 2.941881 0.000000 9 O 3.510230 4.036852 4.442426 0.000000 10 O 4.102500 5.768362 4.816125 2.621027 0.000000 11 S 3.667442 4.571047 4.019879 1.407647 1.408821 12 H 4.601440 1.080135 2.699850 4.598690 6.216514 13 H 4.042757 1.080427 4.022259 4.402169 6.430035 14 H 4.880931 4.021368 1.079537 5.040688 4.892710 15 H 4.920589 2.698733 1.080077 4.858727 5.616527 16 H 2.130170 2.637214 4.659749 3.759052 5.455563 17 H 1.088843 4.573576 5.307548 4.031046 4.540990 18 H 2.185137 5.305191 4.574314 4.377198 3.496831 19 H 3.442132 4.659173 2.640204 4.481569 3.559794 11 12 13 14 15 11 S 0.000000 12 H 4.994041 0.000000 13 H 5.194671 1.801185 0.000000 14 H 4.340231 3.721989 5.101719 0.000000 15 H 4.649590 2.080154 3.722289 1.799906 0.000000 16 H 4.545248 3.717330 2.434883 5.614928 4.924272 17 H 4.288215 5.561375 4.763439 5.939786 6.004104 18 H 3.803005 6.003331 5.935735 4.767040 5.561168 19 H 3.560729 4.926071 5.613713 2.441723 3.720235 16 17 18 19 16 H 0.000000 17 H 2.493777 0.000000 18 H 4.306728 2.459858 0.000000 19 H 5.013079 4.305675 2.490965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191865 0.7366358 0.7213530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9823165408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.125005318434E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233275 -0.000029854 0.000247856 2 6 0.000219781 -0.000018832 0.000240702 3 6 0.000154573 -0.000006648 0.000168839 4 6 0.000137952 -0.000000302 0.000129468 5 6 0.000162209 -0.000006871 0.000147223 6 6 0.000207693 -0.000017325 0.000198965 7 6 0.000101447 0.000012980 0.000090807 8 6 0.000112719 -0.000004020 0.000132116 9 8 -0.000572120 -0.000046498 -0.000507232 10 8 0.000025390 0.000066936 -0.000030294 11 16 -0.000886816 0.000054494 -0.000926866 12 1 0.000006959 0.000001387 0.000006947 13 1 0.000007707 0.000001730 0.000005743 14 1 0.000010855 -0.000000741 0.000013194 15 1 0.000003826 0.000000275 0.000007153 16 1 0.000012330 -0.000000057 0.000010223 17 1 0.000019180 -0.000001680 0.000017495 18 1 0.000022737 -0.000003249 0.000024116 19 1 0.000020303 -0.000001724 0.000023545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926866 RMS 0.000219104 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012170025 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61185 # 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 -0.388288 -0.391407 1.909734 2 6 0 0.139032 0.785471 1.519554 3 6 0 1.269428 0.865413 0.577877 4 6 0 1.812909 -0.419582 0.061870 5 6 0 1.173662 -1.660139 0.535836 6 6 0 0.141985 -1.650824 1.401603 7 6 0 2.838737 -0.479088 -0.803579 8 6 0 1.763152 2.061747 0.216928 9 8 0 -1.093994 -0.726809 -1.780920 10 8 0 -2.807513 0.630708 -0.334137 11 16 0 -1.658200 0.372194 -1.106504 12 1 0 3.349342 0.390654 -1.190241 13 1 0 3.235748 -1.406925 -1.189327 14 1 0 1.378644 2.999956 0.587494 15 1 0 2.590353 2.186812 -0.466185 16 1 0 1.576084 -2.593506 0.139743 17 1 0 -0.329528 -2.569080 1.748123 18 1 0 -1.222879 -0.445125 2.609166 19 1 0 -0.245667 1.733096 1.898336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525640 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473860 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 C 4.217043 3.779480 2.485726 1.343453 2.441595 8 C 3.675902 2.442024 1.343601 2.486667 3.781751 9 O 3.772458 3.834120 3.699305 3.455481 3.373533 10 O 3.454320 3.484573 4.184292 4.754811 4.674889 11 S 3.360573 3.208897 3.413416 3.747079 3.853194 12 H 4.918470 4.219592 2.770862 2.141236 3.452344 13 H 4.875356 4.662005 3.486108 2.136542 2.700464 14 H 4.046197 2.703575 2.137357 3.486848 4.664887 15 H 4.600490 3.451940 2.140328 2.770659 4.220201 16 H 3.441056 3.922561 3.500017 2.188172 1.090874 17 H 2.184452 3.394821 3.965083 3.471862 2.134337 18 H 1.090245 2.134579 3.472066 3.963001 3.393872 19 H 2.129315 1.090625 2.189064 3.499195 3.922365 6 7 8 9 10 6 C 0.000000 7 C 3.675359 0.000000 8 C 4.220761 2.941796 0.000000 9 O 3.536934 4.059918 4.464384 0.000000 10 O 4.113115 5.773401 4.821050 2.621484 0.000000 11 S 3.691053 4.586817 4.038776 1.407471 1.408652 12 H 4.601351 1.080128 2.699755 4.619617 6.220723 13 H 4.042744 1.080417 4.022162 4.422580 6.434618 14 H 4.880764 4.021282 1.079537 5.060840 4.897617 15 H 4.920426 2.698621 1.080068 4.877717 5.619239 16 H 2.130161 2.637216 4.659650 3.781907 5.462238 17 H 1.088851 4.573528 5.307394 4.053704 4.551358 18 H 2.185125 5.305159 4.574232 4.401001 3.511625 19 H 3.442082 4.659148 2.640171 4.506408 3.572429 11 12 13 14 15 11 S 0.000000 12 H 5.008276 0.000000 13 H 5.207961 1.801166 0.000000 14 H 4.358576 3.721888 5.101621 0.000000 15 H 4.664016 2.080025 3.722153 1.799911 0.000000 16 H 4.561700 3.717326 2.434930 5.614827 4.924158 17 H 4.308754 5.561304 4.763446 5.939619 6.003947 18 H 3.829323 6.003268 5.935737 4.766935 5.561081 19 H 3.588365 4.926008 5.613702 2.441645 3.720192 16 17 18 19 16 H 0.000000 17 H 2.493761 0.000000 18 H 4.306714 2.459808 0.000000 19 H 5.013075 4.305615 2.490958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139324 0.7312167 0.7160309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5641916500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 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) = -0.126074495344E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223987 -0.000025028 0.000240025 2 6 0.000217021 -0.000014366 0.000238635 3 6 0.000147411 -0.000002848 0.000163410 4 6 0.000124841 0.000003230 0.000119088 5 6 0.000136405 -0.000002485 0.000124070 6 6 0.000185335 -0.000011426 0.000177487 7 6 0.000094897 0.000014657 0.000086968 8 6 0.000107108 -0.000000863 0.000126548 9 8 -0.000536224 -0.000057151 -0.000468210 10 8 0.000040996 0.000057196 -0.000036649 11 16 -0.000838546 0.000040867 -0.000873782 12 1 0.000007354 0.000001563 0.000007430 13 1 0.000006700 0.000001954 0.000005130 14 1 0.000010845 -0.000000562 0.000012943 15 1 0.000002635 0.000000420 0.000006720 16 1 0.000009077 0.000000610 0.000007442 17 1 0.000016481 -0.000001219 0.000015047 18 1 0.000022553 -0.000002885 0.000023636 19 1 0.000021123 -0.000001664 0.000024062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873782 RMS 0.000206178 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013386932 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91505 # 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 -0.379432 -0.392127 1.919263 2 6 0 0.147651 0.784870 1.529322 3 6 0 1.275212 0.865289 0.584331 4 6 0 1.817644 -0.419404 0.066479 5 6 0 1.178774 -1.660150 0.540350 6 6 0 0.148997 -1.651229 1.408352 7 6 0 2.842488 -0.478471 -0.800176 8 6 0 1.767367 2.061829 0.221918 9 8 0 -1.109612 -0.728652 -1.794617 10 8 0 -2.808443 0.632969 -0.333679 11 16 0 -1.669397 0.372364 -1.120134 12 1 0 3.352974 0.391448 -1.186581 13 1 0 3.238871 -1.406081 -1.187086 14 1 0 1.383641 2.999839 0.593797 15 1 0 2.592356 2.187284 -0.463779 16 1 0 1.580031 -2.593279 0.142557 17 1 0 -0.322228 -2.569634 1.754891 18 1 0 -1.212441 -0.446265 2.620482 19 1 0 -0.235804 1.732271 1.909829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874142 2.525680 1.487561 0.000000 5 C 2.436655 2.831855 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 C 4.217056 3.779515 2.485740 1.343460 2.441581 8 C 3.675816 2.442010 1.343603 2.486605 3.781662 9 O 3.799910 3.862645 3.726584 3.482548 3.399481 10 O 3.467948 3.497475 4.192011 4.761123 4.681903 11 S 3.389157 3.239048 3.437862 3.767545 3.873034 12 H 4.918445 4.219597 2.770875 2.141232 3.452316 13 H 4.875409 4.662057 3.486115 2.136549 2.700478 14 H 4.046075 2.703511 2.137324 3.486782 4.664796 15 H 4.600410 3.451927 2.140344 2.770591 4.220099 16 H 3.441111 3.922591 3.499967 2.188145 1.090860 17 H 2.184451 3.394755 3.964937 3.471783 2.134310 18 H 1.090204 2.134519 3.471959 3.962962 3.393873 19 H 2.129269 1.090593 2.189012 3.499185 3.922374 6 7 8 9 10 6 C 0.000000 7 C 3.675302 0.000000 8 C 4.220610 2.941715 0.000000 9 O 3.562900 4.082964 4.486670 0.000000 10 O 4.122946 5.778056 4.825802 2.621903 0.000000 11 S 3.714125 4.602542 4.057923 1.407310 1.408493 12 H 4.601268 1.080122 2.699665 4.641013 6.224855 13 H 4.042736 1.080407 4.022066 4.442669 6.438636 14 H 4.880603 4.021199 1.079538 5.081583 4.902638 15 H 4.920270 2.698515 1.080058 4.896772 5.621516 16 H 2.130153 2.637225 4.659552 3.803112 5.467557 17 H 1.088858 4.573484 5.307247 4.075316 4.560708 18 H 2.185112 5.305128 4.574156 4.425316 3.526902 19 H 3.442037 4.659119 2.640142 4.532395 3.586121 11 12 13 14 15 11 S 0.000000 12 H 5.022846 0.000000 13 H 5.220961 1.801147 0.000000 14 H 4.377468 3.721790 5.101525 0.000000 15 H 4.678383 2.079906 3.722020 1.799918 0.000000 16 H 4.576921 3.717328 2.434982 5.614727 4.924046 17 H 4.328508 5.561238 4.763456 5.939458 6.003796 18 H 3.856315 6.003207 5.935739 4.766836 5.561000 19 H 3.617348 4.925940 5.613689 2.441572 3.720154 16 17 18 19 16 H 0.000000 17 H 2.493746 0.000000 18 H 4.306702 2.459761 0.000000 19 H 5.013072 4.305562 2.490956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087476 0.7259007 0.7107600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1522329008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 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) = -0.127079689295E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214795 -0.000020874 0.000231604 2 6 0.000213416 -0.000010412 0.000235236 3 6 0.000140328 0.000000541 0.000157901 4 6 0.000112798 0.000006327 0.000109623 5 6 0.000113252 0.000001510 0.000103555 6 6 0.000164854 -0.000005832 0.000157956 7 6 0.000088903 0.000016160 0.000083366 8 6 0.000101760 0.000001985 0.000121204 9 8 -0.000504447 -0.000065555 -0.000434245 10 8 0.000054864 0.000048951 -0.000042632 11 16 -0.000790601 0.000026914 -0.000820316 12 1 0.000007623 0.000001616 0.000007862 13 1 0.000005797 0.000002209 0.000004611 14 1 0.000010812 -0.000000440 0.000012632 15 1 0.000001500 0.000000543 0.000006434 16 1 0.000006115 0.000001460 0.000005131 17 1 0.000014047 -0.000000688 0.000012855 18 1 0.000022364 -0.000002608 0.000022977 19 1 0.000021821 -0.000001807 0.000024248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820316 RMS 0.000193888 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 89 Maximum DWI gradient std dev = 0.014621724 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21825 # 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 -0.370432 -0.392704 1.929032 2 6 0 0.156624 0.784395 1.539549 3 6 0 1.281077 0.865293 0.590938 4 6 0 1.822204 -0.419096 0.070974 5 6 0 1.183300 -1.659995 0.544299 6 6 0 0.155601 -1.651464 1.414737 7 6 0 2.846217 -0.477753 -0.796698 8 6 0 1.771622 2.062034 0.227003 9 8 0 -1.125248 -0.730862 -1.808170 10 8 0 -2.809048 0.635150 -0.333309 11 16 0 -1.680517 0.372316 -1.133789 12 1 0 3.356922 0.392313 -1.182467 13 1 0 3.241782 -1.405132 -1.184969 14 1 0 1.388862 2.999843 0.600388 15 1 0 2.594167 2.187880 -0.461536 16 1 0 1.582952 -2.592862 0.144317 17 1 0 -0.315609 -2.569992 1.760995 18 1 0 -1.201639 -0.447258 2.632292 19 1 0 -0.225194 1.731554 1.922212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874148 2.525719 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457974 2.439055 2.877396 2.470221 1.346811 7 C 4.217069 3.779547 2.485753 1.343465 2.441570 8 C 3.675737 2.441999 1.343605 2.486546 3.781575 9 O 3.827634 3.891840 3.754175 3.509395 3.424441 10 O 3.481597 3.510709 4.199562 4.766904 4.687934 11 S 3.417961 3.269806 3.462477 3.787723 3.892007 12 H 4.918419 4.219598 2.770885 2.141228 3.452292 13 H 4.875460 4.662106 3.486121 2.136554 2.700495 14 H 4.045959 2.703451 2.137291 3.486719 4.664708 15 H 4.600335 3.451917 2.140361 2.770527 4.220000 16 H 3.441164 3.922620 3.499919 2.188122 1.090847 17 H 2.184451 3.394695 3.964798 3.471709 2.134284 18 H 1.090163 2.134464 3.471858 3.962924 3.393874 19 H 2.129228 1.090562 2.188961 3.499173 3.922385 6 7 8 9 10 6 C 0.000000 7 C 3.675249 0.000000 8 C 4.220463 2.941638 0.000000 9 O 3.588205 4.106054 4.509330 0.000000 10 O 4.131998 5.782327 4.830371 2.622286 0.000000 11 S 3.736576 4.618178 4.077274 1.407166 1.408343 12 H 4.601190 1.080116 2.699584 4.662926 6.228902 13 H 4.042730 1.080397 4.021974 4.462508 6.442097 14 H 4.880446 4.021120 1.079540 5.102946 4.907750 15 H 4.920119 2.698418 1.080048 4.915947 5.623357 16 H 2.130147 2.637240 4.659452 3.822773 5.471549 17 H 1.088865 4.573445 5.307102 4.095956 4.569057 18 H 2.185098 5.305096 4.574084 4.450165 3.542620 19 H 3.441997 4.659085 2.640118 4.559533 3.600803 11 12 13 14 15 11 S 0.000000 12 H 5.037714 0.000000 13 H 5.233639 1.801130 0.000000 14 H 4.396857 3.721699 5.101433 0.000000 15 H 4.692667 2.079807 3.721894 1.799924 0.000000 16 H 4.590868 3.717337 2.435041 5.614625 4.923932 17 H 4.347405 5.561178 4.763469 5.939301 6.003648 18 H 3.883863 6.003145 5.935739 4.766743 5.560924 19 H 3.647552 4.925865 5.613670 2.441506 3.720119 16 17 18 19 16 H 0.000000 17 H 2.493733 0.000000 18 H 4.306691 2.459717 0.000000 19 H 5.013070 4.305516 2.490960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036431 0.7206897 0.7055468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7466020622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 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) = -0.128024970588E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205464 -0.000017349 0.000222338 2 6 0.000208774 -0.000006950 0.000230313 3 6 0.000133253 0.000003526 0.000152170 4 6 0.000101751 0.000008998 0.000100932 5 6 0.000092622 0.000005149 0.000085449 6 6 0.000146056 -0.000000549 0.000140113 7 6 0.000083416 0.000017479 0.000079933 8 6 0.000096668 0.000004546 0.000116038 9 8 -0.000476241 -0.000071880 -0.000404350 10 8 0.000066861 0.000042017 -0.000048223 11 16 -0.000742397 0.000012862 -0.000766036 12 1 0.000007767 0.000001549 0.000008240 13 1 0.000005000 0.000002488 0.000004178 14 1 0.000010751 -0.000000370 0.000012261 15 1 0.000000450 0.000000647 0.000006278 16 1 0.000003446 0.000002467 0.000003257 17 1 0.000011860 -0.000000094 0.000010891 18 1 0.000022137 -0.000002409 0.000022122 19 1 0.000022362 -0.000002129 0.000024094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766036 RMS 0.000182023 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015879704 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52145 # 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 -0.361313 -0.393138 1.939005 2 6 0 0.165921 0.784045 1.550188 3 6 0 1.287016 0.865426 0.597682 4 6 0 1.826594 -0.418658 0.075361 5 6 0 1.187257 -1.659673 0.547705 6 6 0 0.161797 -1.651527 1.420759 7 6 0 2.849933 -0.476933 -0.793140 8 6 0 1.775917 2.062365 0.232184 9 8 0 -1.140962 -0.733425 -1.821647 10 8 0 -2.809328 0.637271 -0.333037 11 16 0 -1.691521 0.372031 -1.147403 12 1 0 3.361185 0.393248 -1.177907 13 1 0 3.244502 -1.404076 -1.182959 14 1 0 1.394298 2.999968 0.607256 15 1 0 2.595809 2.188602 -0.459426 16 1 0 1.584885 -2.592250 0.145074 17 1 0 -0.309660 -2.570151 1.766448 18 1 0 -1.190513 -0.448109 2.644537 19 1 0 -0.213884 1.730943 1.935411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874154 2.525756 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439012 2.877259 2.470144 1.346796 7 C 4.217078 3.779573 2.485764 1.343470 2.441563 8 C 3.675662 2.441992 1.343606 2.486490 3.781487 9 O 3.855665 3.921726 3.782137 3.536116 3.448532 10 O 3.495239 3.524228 4.206937 4.772164 4.693010 11 S 3.446862 3.301037 3.487183 3.807555 3.910061 12 H 4.918388 4.219590 2.770893 2.141224 3.452272 13 H 4.875506 4.662149 3.486126 2.136558 2.700516 14 H 4.045849 2.703395 2.137258 3.486659 4.664618 15 H 4.600264 3.451911 2.140377 2.770468 4.219900 16 H 3.441217 3.922649 3.499872 2.188102 1.090835 17 H 2.184452 3.394639 3.964666 3.471640 2.134260 18 H 1.090124 2.134412 3.471763 3.962887 3.393875 19 H 2.129194 1.090534 2.188912 3.499160 3.922397 6 7 8 9 10 6 C 0.000000 7 C 3.675200 0.000000 8 C 4.220318 2.941570 0.000000 9 O 3.612934 4.129269 4.532423 0.000000 10 O 4.140287 5.786223 4.834754 2.622634 0.000000 11 S 3.758329 4.633687 4.096782 1.407036 1.408203 12 H 4.601114 1.080110 2.699516 4.685416 6.232863 13 H 4.042728 1.080388 4.021888 4.482187 6.445023 14 H 4.880292 4.021047 1.079542 5.124972 4.912938 15 H 4.919969 2.698336 1.080038 4.935317 5.624777 16 H 2.130144 2.637264 4.659348 3.841025 5.474258 17 H 1.088872 4.573410 5.306958 4.115708 4.576432 18 H 2.185084 5.305060 4.574018 4.475563 3.558730 19 H 3.441962 4.659043 2.640100 4.587818 3.616394 11 12 13 14 15 11 S 0.000000 12 H 5.052843 0.000000 13 H 5.245965 1.801114 0.000000 14 H 4.416691 3.721619 5.101346 0.000000 15 H 4.706851 2.079739 3.721779 1.799932 0.000000 16 H 4.603509 3.717354 2.435109 5.614520 4.923813 17 H 4.365375 5.561121 4.763486 5.939143 6.003499 18 H 3.911835 6.003076 5.935736 4.766655 5.560852 19 H 3.678831 4.925779 5.613645 2.441448 3.720090 16 17 18 19 16 H 0.000000 17 H 2.493721 0.000000 18 H 4.306681 2.459676 0.000000 19 H 5.013071 4.305477 2.490970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986319 0.7155833 0.7003957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3473497129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 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) = -0.128913216397E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 0.000195822 -0.000014386 0.000212081 2 6 0.000203003 -0.000003962 0.000223808 3 6 0.000126149 0.000006115 0.000146125 4 6 0.000091636 0.000011267 0.000092894 5 6 0.000074384 0.000008460 0.000069534 6 6 0.000128768 0.000004410 0.000123736 7 6 0.000078382 0.000018607 0.000076615 8 6 0.000091820 0.000006833 0.000111008 9 8 -0.000451090 -0.000076322 -0.000377670 10 8 0.000076841 0.000036214 -0.000053358 11 16 -0.000693504 -0.000001054 -0.000710801 12 1 0.000007792 0.000001375 0.000008562 13 1 0.000004303 0.000002778 0.000003820 14 1 0.000010660 -0.000000345 0.000011833 15 1 -0.000000492 0.000000739 0.000006235 16 1 0.000001071 0.000003596 0.000001779 17 1 0.000009902 0.000000552 0.000009128 18 1 0.000021829 -0.000002277 0.000021065 19 1 0.000022724 -0.000002601 0.000023606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710801 RMS 0.000170432 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017167851 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82466 # 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 -0.352102 -0.393432 1.949138 2 6 0 0.175510 0.783817 1.561189 3 6 0 1.293022 0.865688 0.604552 4 6 0 1.830825 -0.418086 0.079644 5 6 0 1.190668 -1.659179 0.550590 6 6 0 0.167591 -1.651416 1.426417 7 6 0 2.853647 -0.476010 -0.789496 8 6 0 1.780261 2.062822 0.237471 9 8 0 -1.156824 -0.736327 -1.835118 10 8 0 -2.809290 0.639352 -0.332876 11 16 0 -1.702367 0.371488 -1.160910 12 1 0 3.365762 0.394252 -1.172912 13 1 0 3.247054 -1.402913 -1.181035 14 1 0 1.399944 3.000214 0.614397 15 1 0 2.597310 2.189454 -0.457408 16 1 0 1.585881 -2.591438 0.144887 17 1 0 -0.304370 -2.570108 1.771261 18 1 0 -1.179106 -0.448822 2.657152 19 1 0 -0.201927 1.730432 1.949347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469762 1.473326 0.000000 4 C 2.874159 2.525790 1.487561 0.000000 5 C 2.436841 2.831976 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 C 4.217080 3.779591 2.485775 1.343475 2.441560 8 C 3.675589 2.441989 1.343607 2.486437 3.781395 9 O 3.884037 3.952323 3.810536 3.562814 3.471883 10 O 3.508846 3.537991 4.214138 4.776925 4.697171 11 S 3.475732 3.332606 3.511900 3.826990 3.927148 12 H 4.918349 4.219571 2.770899 2.141219 3.452256 13 H 4.875546 4.662184 3.486131 2.136562 2.700540 14 H 4.045742 2.703345 2.137225 3.486602 4.664526 15 H 4.600195 3.451908 2.140393 2.770413 4.219795 16 H 3.441269 3.922678 3.499826 2.188084 1.090823 17 H 2.184453 3.394588 3.964538 3.471574 2.134238 18 H 1.090086 2.134366 3.471674 3.962850 3.393876 19 H 2.129167 1.090507 2.188865 3.499143 3.922411 6 7 8 9 10 6 C 0.000000 7 C 3.675153 0.000000 8 C 4.220173 2.941511 0.000000 9 O 3.637179 4.152706 4.556021 0.000000 10 O 4.147836 5.789765 4.838960 2.622949 0.000000 11 S 3.779305 4.649029 4.116404 1.406922 1.408072 12 H 4.601040 1.080105 2.699466 4.708557 6.236745 13 H 4.042728 1.080379 4.021810 4.501811 6.447442 14 H 4.880136 4.020982 1.079545 5.147711 4.918195 15 H 4.919818 2.698275 1.080029 4.954978 5.625802 16 H 2.130142 2.637298 4.659237 3.858015 5.475745 17 H 1.088880 4.573379 5.306810 4.134658 4.582865 18 H 2.185070 5.305018 4.573955 4.501515 3.575177 19 H 3.441932 4.658989 2.640090 4.617240 3.632814 11 12 13 14 15 11 S 0.000000 12 H 5.068195 0.000000 13 H 5.257915 1.801099 0.000000 14 H 4.436919 3.721552 5.101265 0.000000 15 H 4.720926 2.079714 3.721679 1.799940 0.000000 16 H 4.614825 3.717381 2.435191 5.614408 4.923685 17 H 4.382352 5.561066 4.763508 5.938982 6.003344 18 H 3.940090 6.002998 5.935727 4.766571 5.560782 19 H 3.711030 4.925676 5.613609 2.441399 3.720067 16 17 18 19 16 H 0.000000 17 H 2.493711 0.000000 18 H 4.306672 2.459637 0.000000 19 H 5.013072 4.305444 2.490987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937284 0.7105791 0.6953092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9544375324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 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) = -0.129746426818E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185769 -0.000011930 0.000200781 2 6 0.000196088 -0.000001417 0.000215761 3 6 0.000119007 0.000008321 0.000139732 4 6 0.000082386 0.000013152 0.000085415 5 6 0.000058405 0.000011466 0.000055597 6 6 0.000112834 0.000009031 0.000108642 7 6 0.000073748 0.000019547 0.000073360 8 6 0.000087216 0.000008860 0.000106083 9 8 -0.000428568 -0.000078983 -0.000353414 10 8 0.000084750 0.000031363 -0.000057996 11 16 -0.000643720 -0.000014702 -0.000654772 12 1 0.000007705 0.000001103 0.000008825 13 1 0.000003701 0.000003072 0.000003528 14 1 0.000010532 -0.000000357 0.000011352 15 1 -0.000001309 0.000000822 0.000006275 16 1 -0.000001010 0.000004807 0.000000657 17 1 0.000008155 0.000001238 0.000007546 18 1 0.000021419 -0.000002201 0.000019818 19 1 0.000022892 -0.000003192 0.000022810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654772 RMS 0.000159029 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 9 Maximum DWI gradient std dev = 0.018505446 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12786 # 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 -0.342827 -0.393587 1.959383 2 6 0 0.185359 0.783708 1.572499 3 6 0 1.299092 0.866081 0.611533 4 6 0 1.834910 -0.417379 0.083829 5 6 0 1.193558 -1.658507 0.552978 6 6 0 0.172987 -1.651128 1.431708 7 6 0 2.857372 -0.474983 -0.785761 8 6 0 1.784664 2.063407 0.242872 9 8 0 -1.172912 -0.739561 -1.848646 10 8 0 -2.808944 0.641413 -0.332841 11 16 0 -1.713012 0.370671 -1.174242 12 1 0 3.370653 0.395327 -1.167490 13 1 0 3.249463 -1.401639 -1.179175 14 1 0 1.405800 3.000582 0.621805 15 1 0 2.598705 2.190438 -0.455441 16 1 0 1.585991 -2.590417 0.143816 17 1 0 -0.299724 -2.569858 1.775446 18 1 0 -1.167464 -0.449403 2.670061 19 1 0 -0.189379 1.730017 1.963937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473311 0.000000 4 C 2.874161 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527471 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470000 1.346769 7 C 4.217073 3.779596 2.485783 1.343478 2.441562 8 C 3.675519 2.441990 1.343608 2.486387 3.781298 9 O 3.912777 3.983652 3.839450 3.589603 3.494631 10 O 3.522392 3.551960 4.221170 4.781216 4.700461 11 S 3.504440 3.364372 3.536552 3.845974 3.943223 12 H 4.918298 4.219536 2.770902 2.141214 3.452244 13 H 4.875578 4.662209 3.486135 2.136564 2.700570 14 H 4.045639 2.703300 2.137192 3.486548 4.664429 15 H 4.600127 3.451908 2.140409 2.770363 4.219684 16 H 3.441320 3.922707 3.499778 2.188070 1.090812 17 H 2.184456 3.394540 3.964415 3.471512 2.134217 18 H 1.090049 2.134323 3.471590 3.962811 3.393877 19 H 2.129145 1.090483 2.188819 3.499123 3.922425 6 7 8 9 10 6 C 0.000000 7 C 3.675106 0.000000 8 C 4.220024 2.941464 0.000000 9 O 3.661027 4.176471 4.580211 0.000000 10 O 4.154670 5.792979 4.843010 2.623234 0.000000 11 S 3.799426 4.664167 4.136098 1.406821 1.407950 12 H 4.600965 1.080099 2.699440 4.732434 6.240562 13 H 4.042729 1.080371 4.021741 4.521497 6.449390 14 H 4.879978 4.020928 1.079549 5.171224 4.923525 15 H 4.919662 2.698239 1.080019 4.975039 5.626471 16 H 2.130143 2.637343 4.659116 3.873902 5.476073 17 H 1.088888 4.573350 5.306657 4.152889 4.588390 18 H 2.185056 5.304966 4.573896 4.528017 3.591902 19 H 3.441906 4.658922 2.640087 4.647789 3.649982 11 12 13 14 15 11 S 0.000000 12 H 5.083730 0.000000 13 H 5.269465 1.801086 0.000000 14 H 4.457489 3.721503 5.101194 0.000000 15 H 4.734885 2.079746 3.721599 1.799948 0.000000 16 H 4.624796 3.717419 2.435290 5.614287 4.923543 17 H 4.398267 5.561013 4.763533 5.938814 6.003180 18 H 3.968477 6.002906 5.935707 4.766492 5.560715 19 H 3.743989 4.925552 5.613560 2.441363 3.720053 16 17 18 19 16 H 0.000000 17 H 2.493704 0.000000 18 H 4.306665 2.459601 0.000000 19 H 5.013076 4.305419 2.491011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889480 0.7056735 0.6902894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5677754994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000457 0.000046 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 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) = -0.130526052962E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 0.000175280 -0.000009906 0.000188491 2 6 0.000188089 0.000000710 0.000206315 3 6 0.000111856 0.000010153 0.000132999 4 6 0.000073950 0.000014676 0.000078420 5 6 0.000044541 0.000014181 0.000043441 6 6 0.000098129 0.000013301 0.000094686 7 6 0.000069458 0.000020299 0.000070131 8 6 0.000082842 0.000010643 0.000101238 9 8 -0.000408316 -0.000079922 -0.000330867 10 8 0.000090541 0.000027294 -0.000062049 11 16 -0.000593003 -0.000028006 -0.000598441 12 1 0.000007512 0.000000744 0.000009028 13 1 0.000003186 0.000003364 0.000003289 14 1 0.000010371 -0.000000400 0.000010828 15 1 -0.000001990 0.000000899 0.000006375 16 1 -0.000002799 0.000006064 -0.000000152 17 1 0.000006600 0.000001951 0.000006121 18 1 0.000020890 -0.000002171 0.000018406 19 1 0.000022862 -0.000003873 0.000021741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598441 RMS 0.000147788 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019899536 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43107 # 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 -0.333518 -0.393605 1.969690 2 6 0 0.195435 0.783717 1.584066 3 6 0 1.305226 0.866605 0.618616 4 6 0 1.838861 -0.416535 0.087922 5 6 0 1.195954 -1.657653 0.554892 6 6 0 0.177988 -1.650661 1.436624 7 6 0 2.861122 -0.473851 -0.781927 8 6 0 1.789139 2.064122 0.248399 9 8 0 -1.189309 -0.743121 -1.862292 10 8 0 -2.808306 0.643472 -0.332946 11 16 0 -1.723412 0.369562 -1.187334 12 1 0 3.375861 0.396470 -1.161649 13 1 0 3.251756 -1.400253 -1.177361 14 1 0 1.411868 3.001074 0.629481 15 1 0 2.600033 2.191561 -0.453477 16 1 0 1.585272 -2.589177 0.141922 17 1 0 -0.295712 -2.569398 1.779006 18 1 0 -1.155641 -0.449857 2.683186 19 1 0 -0.176294 1.729692 1.979101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469617 1.473297 0.000000 4 C 2.874161 2.525846 1.487564 0.000000 5 C 2.436957 2.832054 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876878 2.469932 1.346758 7 C 4.217055 3.779588 2.485790 1.343480 2.441568 8 C 3.675450 2.441995 1.343607 2.486339 3.781193 9 O 3.941906 4.015736 3.868956 3.616601 3.516906 10 O 3.535851 3.566099 4.228050 4.785071 4.702928 11 S 3.532850 3.396197 3.561061 3.864455 3.958238 12 H 4.918230 4.219482 2.770902 2.141209 3.452235 13 H 4.875598 4.662221 3.486137 2.136566 2.700606 14 H 4.045538 2.703261 2.137159 3.486497 4.664325 15 H 4.600059 3.451913 2.140424 2.770317 4.219561 16 H 3.441370 3.922734 3.499728 2.188058 1.090802 17 H 2.184460 3.394496 3.964293 3.471453 2.134198 18 H 1.090013 2.134285 3.471511 3.962770 3.393878 19 H 2.129130 1.090460 2.188776 3.499099 3.922441 6 7 8 9 10 6 C 0.000000 7 C 3.675059 0.000000 8 C 4.219870 2.941433 0.000000 9 O 3.684559 4.200676 4.605082 0.000000 10 O 4.160814 5.795895 4.846928 2.623488 0.000000 11 S 3.818609 4.679065 4.155824 1.406733 1.407836 12 H 4.600887 1.080095 2.699442 4.757136 6.244332 13 H 4.042731 1.080363 4.021683 4.541366 6.450907 14 H 4.879813 4.020885 1.079554 5.195580 4.928938 15 H 4.919497 2.698234 1.080009 4.995621 5.626832 16 H 2.130145 2.637403 4.658980 3.888842 5.475313 17 H 1.088896 4.573324 5.306493 4.170474 4.593038 18 H 2.185042 5.304900 4.573840 4.555053 3.608840 19 H 3.441886 4.658838 2.640095 4.679456 3.667823 11 12 13 14 15 11 S 0.000000 12 H 5.099409 0.000000 13 H 5.280591 1.801073 0.000000 14 H 4.478354 3.721475 5.101132 0.000000 15 H 4.748726 2.079848 3.721543 1.799957 0.000000 16 H 4.633406 3.717472 2.435408 5.614151 4.923383 17 H 4.413047 5.560960 4.763563 5.938636 6.003003 18 H 3.996841 6.002794 5.935673 4.766417 5.560650 19 H 3.777544 4.925403 5.613496 2.441341 3.720047 16 17 18 19 16 H 0.000000 17 H 2.493699 0.000000 18 H 4.306660 2.459568 0.000000 19 H 5.013080 4.305400 2.491041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843072 0.7008623 0.6853380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1872680765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 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) = -0.131253301106E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164394 -0.000008249 0.000175337 2 6 0.000179126 0.000002444 0.000195686 3 6 0.000104738 0.000011625 0.000125978 4 6 0.000066279 0.000015861 0.000071861 5 6 0.000032645 0.000016625 0.000032866 6 6 0.000084551 0.000017213 0.000081772 7 6 0.000065467 0.000020871 0.000066900 8 6 0.000078699 0.000012194 0.000096471 9 8 -0.000390031 -0.000079140 -0.000309398 10 8 0.000094239 0.000023849 -0.000065432 11 16 -0.000541523 -0.000040968 -0.000542534 12 1 0.000007221 0.000000309 0.000009173 13 1 0.000002751 0.000003648 0.000003095 14 1 0.000010175 -0.000000468 0.000010267 15 1 -0.000002527 0.000000972 0.000006510 16 1 -0.000004305 0.000007331 -0.000000693 17 1 0.000005223 0.000002682 0.000004840 18 1 0.000020235 -0.000002175 0.000016862 19 1 0.000022643 -0.000004621 0.000020443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542534 RMS 0.000136737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021364715 at pt 143 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73428 # 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 -0.324207 -0.393486 1.980006 2 6 0 0.205707 0.783840 1.595839 3 6 0 1.311424 0.867262 0.625789 4 6 0 1.842694 -0.415548 0.091930 5 6 0 1.197881 -1.656610 0.556350 6 6 0 0.182595 -1.650008 1.441156 7 6 0 2.864912 -0.472611 -0.777988 8 6 0 1.793705 2.064970 0.254066 9 8 0 -1.206099 -0.747005 -1.876106 10 8 0 -2.807395 0.645544 -0.333208 11 16 0 -1.733518 0.368146 -1.200121 12 1 0 3.381391 0.397682 -1.155394 13 1 0 3.253961 -1.398752 -1.175572 14 1 0 1.418153 3.001691 0.637426 15 1 0 2.601337 2.192826 -0.451470 16 1 0 1.583778 -2.587709 0.139258 17 1 0 -0.292327 -2.568720 1.781938 18 1 0 -1.143692 -0.450187 2.696443 19 1 0 -0.162724 1.729451 1.994761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874158 2.525867 1.487567 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458100 2.438868 2.876757 2.469865 1.346748 7 C 4.217022 3.779564 2.485795 1.343482 2.441579 8 C 3.675382 2.442005 1.343606 2.486294 3.781076 9 O 3.971436 4.048590 3.899135 3.643922 3.538833 10 O 3.549193 3.580382 4.234797 4.788527 4.704622 11 S 3.560822 3.427942 3.585350 3.882379 3.972144 12 H 4.918144 4.219405 2.770899 2.141202 3.452231 13 H 4.875604 4.662218 3.486140 2.136568 2.700650 14 H 4.045438 2.703229 2.137127 3.486448 4.664210 15 H 4.599989 3.451921 2.140440 2.770277 4.219425 16 H 3.441421 3.922761 3.499674 2.188050 1.090793 17 H 2.184465 3.394455 3.964173 3.471397 2.134181 18 H 1.089978 2.134251 3.471437 3.962725 3.393879 19 H 2.129121 1.090440 2.188736 3.499069 3.922458 6 7 8 9 10 6 C 0.000000 7 C 3.675009 0.000000 8 C 4.219706 2.941418 0.000000 9 O 3.707844 4.225433 4.630730 0.000000 10 O 4.166290 5.798550 4.850751 2.623714 0.000000 11 S 3.836767 4.693680 4.175545 1.406658 1.407729 12 H 4.600805 1.080090 2.699477 4.782760 6.248080 13 H 4.042732 1.080356 4.021639 4.561541 6.452035 14 H 4.879640 4.020856 1.079559 5.220848 4.934453 15 H 4.919321 2.698266 1.079999 5.016847 5.626940 16 H 2.130149 2.637477 4.658828 3.902986 5.473533 17 H 1.088905 4.573298 5.306317 4.187470 4.596836 18 H 2.185029 5.304817 4.573786 4.582597 3.625923 19 H 3.441870 4.658733 2.640114 4.712225 3.686269 11 12 13 14 15 11 S 0.000000 12 H 5.115190 0.000000 13 H 5.291264 1.801061 0.000000 14 H 4.499463 3.721474 5.101083 0.000000 15 H 4.762447 2.080032 3.721515 1.799967 0.000000 16 H 4.640633 3.717539 2.435551 5.614000 4.923200 17 H 4.426611 5.560905 4.763596 5.938445 6.002809 18 H 4.025018 6.002658 5.935623 4.766347 5.560586 19 H 3.811537 4.925224 5.613412 2.441336 3.720053 16 17 18 19 16 H 0.000000 17 H 2.493698 0.000000 18 H 4.306656 2.459537 0.000000 19 H 5.013086 4.305387 2.491080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798235 0.6961413 0.6804571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8128519301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 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) = -0.131929387609E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000153212 -0.000006898 0.000161515 2 6 0.000169366 0.000003805 0.000184133 3 6 0.000097702 0.000012750 0.000118739 4 6 0.000059324 0.000016722 0.000065698 5 6 0.000022576 0.000018811 0.000023693 6 6 0.000072013 0.000020760 0.000069830 7 6 0.000061736 0.000021271 0.000063660 8 6 0.000074795 0.000013534 0.000091788 9 8 -0.000373442 -0.000076596 -0.000288451 10 8 0.000095911 0.000020913 -0.000068040 11 16 -0.000489625 -0.000053666 -0.000487966 12 1 0.000006839 -0.000000190 0.000009263 13 1 0.000002385 0.000003920 0.000002934 14 1 0.000009950 -0.000000561 0.000009678 15 1 -0.000002921 0.000001042 0.000006663 16 1 -0.000005542 0.000008580 -0.000001009 17 1 0.000004014 0.000003425 0.000003687 18 1 0.000019457 -0.000002207 0.000015225 19 1 0.000022249 -0.000005415 0.000018962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489625 RMS 0.000125945 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 23 Maximum DWI gradient std dev = 0.022921493 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03748 # 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 -0.314931 -0.393232 1.990276 2 6 0 0.216143 0.784076 1.607767 3 6 0 1.317687 0.868055 0.633043 4 6 0 1.846425 -0.414414 0.095856 5 6 0 1.199363 -1.655368 0.557370 6 6 0 0.186805 -1.649166 1.445286 7 6 0 2.868760 -0.471260 -0.773939 8 6 0 1.798381 2.065954 0.259890 9 8 0 -1.223364 -0.751215 -1.890124 10 8 0 -2.806234 0.647642 -0.333641 11 16 0 -1.743283 0.366406 -1.212540 12 1 0 3.387247 0.398964 -1.148732 13 1 0 3.256103 -1.397130 -1.173792 14 1 0 1.424666 3.002433 0.645646 15 1 0 2.602664 2.194238 -0.449369 16 1 0 1.581563 -2.586001 0.135876 17 1 0 -0.289568 -2.567816 1.784232 18 1 0 -1.131680 -0.450397 2.709743 19 1 0 -0.148723 1.729290 2.010837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469487 1.473275 0.000000 4 C 2.874149 2.525881 1.487569 0.000000 5 C 2.437067 2.832128 2.527329 1.473652 0.000000 6 C 1.458123 2.438837 2.876635 2.469800 1.346739 7 C 4.216973 3.779520 2.485798 1.343482 2.441595 8 C 3.675312 2.442020 1.343604 2.486251 3.780947 9 O 4.001363 4.082222 3.930056 3.671669 3.560523 10 O 3.562387 3.594779 4.241436 4.791625 4.705588 11 S 3.588213 3.459470 3.609344 3.899691 3.984886 12 H 4.918035 4.219301 2.770894 2.141195 3.452231 13 H 4.875595 4.662199 3.486141 2.136570 2.700702 14 H 4.045339 2.703204 2.137095 3.486402 4.664083 15 H 4.599916 3.451934 2.140454 2.770241 4.219271 16 H 3.441471 3.922787 3.499615 2.188045 1.090784 17 H 2.184471 3.394417 3.964053 3.471343 2.134167 18 H 1.089944 2.134221 3.471367 3.962676 3.393880 19 H 2.129119 1.090422 2.188698 3.499034 3.922475 6 7 8 9 10 6 C 0.000000 7 C 3.674957 0.000000 8 C 4.219532 2.941423 0.000000 9 O 3.730932 4.250849 4.657246 0.000000 10 O 4.171114 5.800979 4.854520 2.623912 0.000000 11 S 3.853805 4.707972 4.195223 1.406596 1.407629 12 H 4.600717 1.080087 2.699550 4.809398 6.251833 13 H 4.042733 1.080349 4.021611 4.582135 6.452819 14 H 4.879457 4.020842 1.079566 5.247101 4.940097 15 H 4.919131 2.698339 1.079990 5.038845 5.626857 16 H 2.130156 2.637569 4.658656 3.916469 5.470800 17 H 1.088914 4.573273 5.306126 4.203916 4.599801 18 H 2.185017 5.304714 4.573735 4.610604 3.643077 19 H 3.441858 4.658605 2.640146 4.746078 3.705253 11 12 13 14 15 11 S 0.000000 12 H 5.131031 0.000000 13 H 5.301455 1.801049 0.000000 14 H 4.520774 3.721501 5.101047 0.000000 15 H 4.776051 2.080310 3.721518 1.799977 0.000000 16 H 4.646454 3.717624 2.435720 5.613829 4.922991 17 H 4.438873 5.560848 4.763634 5.938237 6.002595 18 H 4.052842 6.002494 5.935553 4.766281 5.560522 19 H 3.845808 4.925011 5.613307 2.441351 3.720070 16 17 18 19 16 H 0.000000 17 H 2.493700 0.000000 18 H 4.306655 2.459509 0.000000 19 H 5.013093 4.305381 2.491125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755152 0.6915069 0.6756493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4445463425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132555724625E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000141872 -0.000005791 0.000147248 2 6 0.000158981 0.000004806 0.000171953 3 6 0.000090846 0.000013541 0.000111382 4 6 0.000053037 0.000017279 0.000059903 5 6 0.000014184 0.000020754 0.000015740 6 6 0.000060463 0.000023945 0.000058842 7 6 0.000058229 0.000021513 0.000060410 8 6 0.000071122 0.000014661 0.000087200 9 8 -0.000358304 -0.000072202 -0.000267526 10 8 0.000095724 0.000018356 -0.000069802 11 16 -0.000437847 -0.000066207 -0.000435739 12 1 0.000006383 -0.000000749 0.000009312 13 1 0.000002073 0.000004180 0.000002796 14 1 0.000009709 -0.000000674 0.000009081 15 1 -0.000003175 0.000001112 0.000006804 16 1 -0.000006525 0.000009790 -0.000001142 17 1 0.000002957 0.000004175 0.000002648 18 1 0.000018564 -0.000002253 0.000013539 19 1 0.000021707 -0.000006237 0.000017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437847 RMS 0.000115516 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 23 Maximum DWI gradient std dev = 0.024620507 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34068 # 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 -0.305727 -0.392840 2.000439 2 6 0 0.226711 0.784425 1.619800 3 6 0 1.324017 0.868986 0.640369 4 6 0 1.850067 -0.413130 0.099704 5 6 0 1.200421 -1.653921 0.557960 6 6 0 0.190613 -1.648126 1.448993 7 6 0 2.872679 -0.469795 -0.769777 8 6 0 1.803190 2.067076 0.265887 9 8 0 -1.241177 -0.755752 -1.904368 10 8 0 -2.804844 0.649777 -0.334258 11 16 0 -1.752660 0.364329 -1.224533 12 1 0 3.393437 0.400314 -1.141667 13 1 0 3.258208 -1.395385 -1.172009 14 1 0 1.431420 3.003304 0.654148 15 1 0 2.604064 2.195802 -0.447125 16 1 0 1.578675 -2.584039 0.131819 17 1 0 -0.287439 -2.566678 1.785871 18 1 0 -1.119668 -0.450489 2.722994 19 1 0 -0.134343 1.729203 2.027258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.469426 1.473267 0.000000 4 C 2.874136 2.525889 1.487572 0.000000 5 C 2.437120 2.832163 2.527277 1.473636 0.000000 6 C 1.458146 2.438808 2.876514 2.469734 1.346731 7 C 4.216905 3.779456 2.485799 1.343481 2.441616 8 C 3.675240 2.442039 1.343601 2.486210 3.780801 9 O 4.031661 4.116625 3.961778 3.699930 3.582062 10 O 3.575395 3.609266 4.247993 4.794402 4.705871 11 S 3.614881 3.490647 3.632972 3.916336 3.996411 12 H 4.917900 4.219170 2.770885 2.141187 3.452236 13 H 4.875568 4.662161 3.486142 2.136572 2.700764 14 H 4.045241 2.703188 2.137063 3.486358 4.663942 15 H 4.599840 3.451951 2.140469 2.770210 4.219097 16 H 3.441521 3.922811 3.499551 2.188043 1.090776 17 H 2.184478 3.394381 3.963931 3.471291 2.134155 18 H 1.089912 2.134195 3.471302 3.962622 3.393881 19 H 2.129122 1.090407 2.188663 3.498991 3.922494 6 7 8 9 10 6 C 0.000000 7 C 3.674899 0.000000 8 C 4.219345 2.941449 0.000000 9 O 3.753850 4.277018 4.684713 0.000000 10 O 4.175297 5.803222 4.858280 2.624083 0.000000 11 S 3.869629 4.721899 4.214827 1.406546 1.407537 12 H 4.600621 1.080083 2.699665 4.837132 6.255624 13 H 4.042731 1.080343 4.021599 4.603254 6.453302 14 H 4.879261 4.020846 1.079574 5.274398 4.945904 15 H 4.918923 2.698456 1.079980 5.061730 5.626652 16 H 2.130164 2.637679 4.658461 3.929410 5.467178 17 H 1.088925 4.573248 5.305917 4.219826 4.601941 18 H 2.185005 5.304588 4.573686 4.639012 3.660218 19 H 3.441851 4.658452 2.640192 4.780979 3.724714 11 12 13 14 15 11 S 0.000000 12 H 5.146890 0.000000 13 H 5.311134 1.801039 0.000000 14 H 4.542245 3.721561 5.101026 0.000000 15 H 4.789541 2.080692 3.721557 1.799987 0.000000 16 H 4.650845 3.717726 2.435918 5.613636 4.922752 17 H 4.449742 5.560788 4.763674 5.938011 6.002356 18 H 4.080144 6.002298 5.935459 4.766221 5.560458 19 H 3.880203 4.924760 5.613177 2.441388 3.720102 16 17 18 19 16 H 0.000000 17 H 2.493706 0.000000 18 H 4.306655 2.459484 0.000000 19 H 5.013100 4.305380 2.491179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714022 0.6869567 0.6709181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0824859114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 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) = -0.133134030179E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130538 -0.000004865 0.000132792 2 6 0.000148198 0.000005454 0.000159442 3 6 0.000084200 0.000014018 0.000103997 4 6 0.000047380 0.000017549 0.000054467 5 6 0.000007313 0.000022473 0.000008856 6 6 0.000049852 0.000026769 0.000048767 7 6 0.000054922 0.000021605 0.000057160 8 6 0.000067714 0.000015599 0.000082750 9 8 -0.000344382 -0.000065898 -0.000246252 10 8 0.000093890 0.000016123 -0.000070678 11 16 -0.000386824 -0.000078748 -0.000386789 12 1 0.000005846 -0.000001358 0.000009317 13 1 0.000001819 0.000004425 0.000002681 14 1 0.000009448 -0.000000806 0.000008472 15 1 -0.000003291 0.000001183 0.000006930 16 1 -0.000007272 0.000010938 -0.000001129 17 1 0.000002052 0.000004932 0.000001717 18 1 0.000017570 -0.000002310 0.000011846 19 1 0.000021029 -0.000007081 0.000015654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386824 RMS 0.000105568 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026546359 at pt 286 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64388 # 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 -0.296637 -0.392311 2.010435 2 6 0 0.237379 0.784886 1.631885 3 6 0 1.330419 0.870056 0.647758 4 6 0 1.853635 -0.411691 0.103473 5 6 0 1.201075 -1.652260 0.558129 6 6 0 0.194009 -1.646884 1.452252 7 6 0 2.876685 -0.468214 -0.765498 8 6 0 1.808157 2.068339 0.272076 9 8 0 -1.259600 -0.760620 -1.918840 10 8 0 -2.803251 0.651957 -0.335069 11 16 0 -1.761603 0.361899 -1.236045 12 1 0 3.399965 0.401732 -1.134206 13 1 0 3.260298 -1.393512 -1.170212 14 1 0 1.438431 3.004302 0.662941 15 1 0 2.605591 2.197523 -0.444686 16 1 0 1.575165 -2.581813 0.127126 17 1 0 -0.285946 -2.565296 1.786829 18 1 0 -1.107727 -0.450465 2.736101 19 1 0 -0.119637 1.729186 2.043946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469366 1.473260 0.000000 4 C 2.874117 2.525890 1.487574 0.000000 5 C 2.437172 2.832197 2.527220 1.473621 0.000000 6 C 1.458169 2.438781 2.876391 2.469669 1.346725 7 C 4.216816 3.779370 2.485799 1.343479 2.441643 8 C 3.675166 2.442064 1.343597 2.486170 3.780639 9 O 4.062284 4.151768 3.994337 3.728771 3.603514 10 O 3.588174 3.623812 4.254497 4.796901 4.705512 11 S 3.640685 3.521345 3.656164 3.932264 4.006664 12 H 4.917737 4.219007 2.770874 2.141178 3.452246 13 H 4.875521 4.662102 3.486142 2.136573 2.700835 14 H 4.045143 2.703181 2.137032 3.486317 4.663786 15 H 4.599759 3.451973 2.140483 2.770183 4.218902 16 H 3.441572 3.922835 3.499480 2.188044 1.090768 17 H 2.184486 3.394348 3.963807 3.471241 2.134144 18 H 1.089881 2.134173 3.471240 3.962562 3.393883 19 H 2.129131 1.090393 2.188631 3.498941 3.922513 6 7 8 9 10 6 C 0.000000 7 C 3.674837 0.000000 8 C 4.219143 2.941498 0.000000 9 O 3.776599 4.304015 4.713200 0.000000 10 O 4.178846 5.805318 4.862083 2.624226 0.000000 11 S 3.884143 4.735421 4.234330 1.406508 1.407452 12 H 4.600516 1.080081 2.699826 4.866031 6.259483 13 H 4.042727 1.080337 4.021606 4.624983 6.453528 14 H 4.879050 4.020868 1.079584 5.302792 4.951911 15 H 4.918695 2.698623 1.079971 5.085610 5.626399 16 H 2.130174 2.637809 4.658241 3.941905 5.462730 17 H 1.088936 4.573222 5.305688 4.235191 4.603259 18 H 2.184995 5.304436 4.573639 4.667733 3.677257 19 H 3.441848 4.658271 2.640254 4.816879 3.744586 11 12 13 14 15 11 S 0.000000 12 H 5.162726 0.000000 13 H 5.320271 1.801029 0.000000 14 H 4.563843 3.721656 5.101021 0.000000 15 H 4.802931 2.081185 3.721634 1.799998 0.000000 16 H 4.653783 3.717849 2.436149 5.613420 4.922479 17 H 4.459126 5.560724 4.763719 5.937763 6.002091 18 H 4.106754 6.002067 5.935339 4.766165 5.560394 19 H 3.914571 4.924468 5.613021 2.441449 3.720148 16 17 18 19 16 H 0.000000 17 H 2.493716 0.000000 18 H 4.306658 2.459461 0.000000 19 H 5.013109 4.305385 2.491240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675053 0.6824893 0.6662674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7269268191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133666363668E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119373 -0.000004069 0.000118389 2 6 0.000137177 0.000005764 0.000146877 3 6 0.000077862 0.000014194 0.000096687 4 6 0.000042307 0.000017550 0.000049372 5 6 0.000001829 0.000023975 0.000002893 6 6 0.000040162 0.000029234 0.000039622 7 6 0.000051793 0.000021562 0.000053931 8 6 0.000064559 0.000016341 0.000078464 9 8 -0.000331420 -0.000057643 -0.000224331 10 8 0.000090684 0.000014128 -0.000070657 11 16 -0.000337305 -0.000091387 -0.000341982 12 1 0.000005250 -0.000002017 0.000009294 13 1 0.000001602 0.000004658 0.000002574 14 1 0.000009184 -0.000000957 0.000007879 15 1 -0.000003279 0.000001257 0.000007009 16 1 -0.000007806 0.000012011 -0.000001013 17 1 0.000001287 0.000005695 0.000000882 18 1 0.000016491 -0.000002370 0.000010190 19 1 0.000020249 -0.000007927 0.000013921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341982 RMS 0.000096223 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028856146 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94707 # 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 -0.287704 -0.391641 2.020198 2 6 0 0.248113 0.785456 1.643972 3 6 0 1.336895 0.871268 0.655199 4 6 0 1.857142 -0.410092 0.107164 5 6 0 1.201344 -1.650376 0.557879 6 6 0 0.196982 -1.645430 1.455031 7 6 0 2.880789 -0.466515 -0.761105 8 6 0 1.813312 2.069743 0.278475 9 8 0 -1.278674 -0.765816 -1.933520 10 8 0 -2.801481 0.654188 -0.336080 11 16 0 -1.770075 0.359104 -1.247030 12 1 0 3.406838 0.403217 -1.126356 13 1 0 3.262392 -1.391508 -1.168394 14 1 0 1.445722 3.005429 0.672040 15 1 0 2.607303 2.199402 -0.442000 16 1 0 1.571077 -2.579311 0.121831 17 1 0 -0.285100 -2.563661 1.787079 18 1 0 -1.095930 -0.450326 2.748965 19 1 0 -0.104659 1.729233 2.060830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469309 1.473256 0.000000 4 C 2.874092 2.525884 1.487576 0.000000 5 C 2.437223 2.832230 2.527159 1.473608 0.000000 6 C 1.458191 2.438755 2.876266 2.469603 1.346718 7 C 4.216705 3.779261 2.485797 1.343476 2.441676 8 C 3.675089 2.442094 1.343591 2.486132 3.780458 9 O 4.093155 4.187598 4.027742 3.758227 3.624914 10 O 3.600677 3.638386 4.260975 4.799158 4.704549 11 S 3.665491 3.551443 3.678865 3.947430 4.015600 12 H 4.917544 4.218811 2.770861 2.141168 3.452260 13 H 4.875453 4.662023 3.486141 2.136575 2.700917 14 H 4.045044 2.703183 2.137000 3.486278 4.663612 15 H 4.599673 3.452000 2.140496 2.770160 4.218681 16 H 3.441622 3.922857 3.499402 2.188049 1.090761 17 H 2.184496 3.394316 3.963680 3.471192 2.134137 18 H 1.089851 2.134155 3.471182 3.962495 3.393884 19 H 2.129146 1.090382 2.188603 3.498883 3.922533 6 7 8 9 10 6 C 0.000000 7 C 3.674768 0.000000 8 C 4.218924 2.941571 0.000000 9 O 3.799153 4.331890 4.742752 0.000000 10 O 4.181758 5.807306 4.865983 2.624341 0.000000 11 S 3.897256 4.748506 4.253718 1.406482 1.407374 12 H 4.600401 1.080079 2.700034 4.896138 6.263444 13 H 4.042719 1.080332 4.021631 4.647385 6.453539 14 H 4.878824 4.020910 1.079594 5.332313 4.958162 15 H 4.918446 2.698840 1.079962 5.110574 5.626175 16 H 2.130186 2.637959 4.657995 3.954024 5.457513 17 H 1.088948 4.573196 5.305436 4.249976 4.603751 18 H 2.184985 5.304258 4.573594 4.696658 3.694097 19 H 3.441850 4.658060 2.640332 4.853701 3.764803 11 12 13 14 15 11 S 0.000000 12 H 5.178507 0.000000 13 H 5.328842 1.801019 0.000000 14 H 4.585544 3.721788 5.101033 0.000000 15 H 4.816244 2.081797 3.721750 1.800010 0.000000 16 H 4.655250 3.717992 2.436412 5.613178 4.922171 17 H 4.466937 5.560655 4.763767 5.937493 6.001797 18 H 4.132508 6.001797 5.935192 4.766115 5.560329 19 H 3.948772 4.924133 5.612838 2.441536 3.720210 16 17 18 19 16 H 0.000000 17 H 2.493730 0.000000 18 H 4.306662 2.459442 0.000000 19 H 5.013119 4.305396 2.491309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638460 0.6781046 0.6617017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3782607833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 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) = -0.134155093710E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000108539 -0.000003348 0.000104266 2 6 0.000126123 0.000005730 0.000134509 3 6 0.000071870 0.000014090 0.000089536 4 6 0.000037784 0.000017294 0.000044619 5 6 -0.000002414 0.000025292 -0.000002265 6 6 0.000031360 0.000031346 0.000031384 7 6 0.000048817 0.000021397 0.000050729 8 6 0.000061682 0.000016904 0.000074385 9 8 -0.000319141 -0.000047489 -0.000201608 10 8 0.000086466 0.000012344 -0.000069828 11 16 -0.000290115 -0.000104191 -0.000301905 12 1 0.000004592 -0.000002717 0.000009246 13 1 0.000001424 0.000004877 0.000002479 14 1 0.000008915 -0.000001127 0.000007297 15 1 -0.000003143 0.000001332 0.000007043 16 1 -0.000008144 0.000012996 -0.000000820 17 1 0.000000660 0.000006462 0.000000136 18 1 0.000015345 -0.000002424 0.000008605 19 1 0.000019379 -0.000008768 0.000012191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319141 RMS 0.000087599 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031803622 at pt 286 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25026 # 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 -0.278973 -0.390831 2.029665 2 6 0 0.258877 0.786136 1.656009 3 6 0 1.343450 0.872621 0.662682 4 6 0 1.860600 -0.408332 0.110773 5 6 0 1.201247 -1.648263 0.557213 6 6 0 0.199520 -1.643760 1.457302 7 6 0 2.885004 -0.464697 -0.756599 8 6 0 1.818686 2.071289 0.285107 9 8 0 -1.298420 -0.771340 -1.948364 10 8 0 -2.799556 0.656476 -0.337291 11 16 0 -1.778049 0.355933 -1.257454 12 1 0 3.414056 0.404767 -1.118127 13 1 0 3.264510 -1.389370 -1.166553 14 1 0 1.453317 3.006682 0.681459 15 1 0 2.609264 2.201441 -0.439010 16 1 0 1.566458 -2.576522 0.115963 17 1 0 -0.284912 -2.561763 1.786590 18 1 0 -1.084354 -0.450071 2.761487 19 1 0 -0.089468 1.729338 2.077835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469252 1.473254 0.000000 4 C 2.874060 2.525870 1.487578 0.000000 5 C 2.437273 2.832263 2.527094 1.473596 0.000000 6 C 1.458214 2.438729 2.876138 2.469536 1.346713 7 C 4.216571 3.779127 2.485793 1.343472 2.441714 8 C 3.675009 2.442129 1.343584 2.486095 3.780257 9 O 4.124170 4.224028 4.061976 3.788302 3.646265 10 O 3.612848 3.652953 4.267454 4.801211 4.703019 11 S 3.689178 3.580839 3.701033 3.961806 4.023186 12 H 4.917320 4.218582 2.770845 2.141157 3.452278 13 H 4.875363 4.661921 3.486141 2.136577 2.701009 14 H 4.044945 2.703194 2.136970 3.486242 4.663421 15 H 4.599581 3.452031 2.140508 2.770140 4.218436 16 H 3.441674 3.922878 3.499317 2.188057 1.090754 17 H 2.184506 3.394287 3.963549 3.471145 2.134131 18 H 1.089822 2.134141 3.471128 3.962421 3.393886 19 H 2.129166 1.090372 2.188578 3.498818 3.922553 6 7 8 9 10 6 C 0.000000 7 C 3.674693 0.000000 8 C 4.218688 2.941668 0.000000 9 O 3.821453 4.360662 4.773394 0.000000 10 O 4.184030 5.809223 4.870034 2.624429 0.000000 11 S 3.908894 4.761129 4.272990 1.406466 1.407304 12 H 4.600276 1.080077 2.700291 4.927470 6.267539 13 H 4.042709 1.080327 4.021677 4.670495 6.453376 14 H 4.878581 4.020972 1.079606 5.362973 4.964700 15 H 4.918174 2.699109 1.079953 5.136689 5.626064 16 H 2.130200 2.638130 4.657722 3.965811 5.451587 17 H 1.088960 4.573167 5.305162 4.264117 4.603408 18 H 2.184977 5.304050 4.573550 4.725647 3.710632 19 H 3.441855 4.657820 2.640427 4.891343 3.785293 11 12 13 14 15 11 S 0.000000 12 H 5.194204 0.000000 13 H 5.336829 1.801009 0.000000 14 H 4.607340 3.721959 5.101063 0.000000 15 H 4.829520 2.082530 3.721907 1.800022 0.000000 16 H 4.655244 3.718155 2.436710 5.612909 4.921826 17 H 4.473099 5.560580 4.763817 5.937199 6.001472 18 H 4.157252 6.001488 5.935015 4.766071 5.560262 19 H 3.982675 4.923753 5.612625 2.441651 3.720288 16 17 18 19 16 H 0.000000 17 H 2.493749 0.000000 18 H 4.306669 2.459426 0.000000 19 H 5.013129 4.305411 2.491386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604462 0.6738033 0.6572249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0369846036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\endo\extra_endo_TS__IRC_xs3015.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 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) = -0.134602816905E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-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 0.000098172 -0.000002652 0.000090618 2 6 0.000115162 0.000005365 0.000122541 3 6 0.000066284 0.000013729 0.000082615 4 6 0.000033761 0.000016806 0.000040192 5 6 -0.000005539 0.000026429 -0.000006724 6 6 0.000023435 0.000033108 0.000024052 7 6 0.000045977 0.000021119 0.000047579 8 6 0.000059070 0.000017281 0.000070543 9 8 -0.000307222 -0.000035667 -0.000178092 10 8 0.000081597 0.000010716 -0.000068318 11 16 -0.000246070 -0.000117020 -0.000266857 12 1 0.000003887 -0.000003452 0.000009182 13 1 0.000001272 0.000005084 0.000002385 14 1 0.000008649 -0.000001317 0.000006744 15 1 -0.000002887 0.000001411 0.000007019 16 1 -0.000008307 0.000013879 -0.000000582 17 1 0.000000168 0.000007232 -0.000000527 18 1 0.000014151 -0.000002465 0.000007124 19 1 0.000018441 -0.000009586 0.000010504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307222 RMS 0.000079792 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035694782 at pt 382 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55345 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55345 2 -0.01986 -14.25026 3 -0.01981 -13.94707 4 -0.01975 -13.64388 5 -0.01970 -13.34068 6 -0.01963 -13.03748 7 -0.01957 -12.73428 8 -0.01949 -12.43107 9 -0.01942 -12.12786 10 -0.01933 -11.82466 11 -0.01924 -11.52145 12 -0.01915 -11.21825 13 -0.01905 -10.91505 14 -0.01894 -10.61185 15 -0.01883 -10.30865 16 -0.01871 -10.00545 17 -0.01858 -9.70225 18 -0.01844 -9.39905 19 -0.01829 -9.09584 20 -0.01812 -8.79263 21 -0.01795 -8.48942 22 -0.01775 -8.18621 23 -0.01755 -7.88299 24 -0.01732 -7.57978 25 -0.01707 -7.27656 26 -0.01680 -6.97335 27 -0.01650 -6.67015 28 -0.01618 -6.36695 29 -0.01582 -6.06375 30 -0.01544 -5.76056 31 -0.01501 -5.45737 32 -0.01455 -5.15419 33 -0.01405 -4.85099 34 -0.01349 -4.54780 35 -0.01289 -4.24460 36 -0.01222 -3.94139 37 -0.01150 -3.63817 38 -0.01071 -3.33495 39 -0.00985 -3.03173 40 -0.00892 -2.72851 41 -0.00791 -2.42529 42 -0.00683 -2.12208 43 -0.00570 -1.81888 44 -0.00451 -1.51569 45 -0.00331 -1.21252 46 -0.00214 -0.90936 47 -0.00109 -0.60622 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60632 52 -0.00421 0.90951 53 -0.00770 1.21270 54 -0.01201 1.51590 55 -0.01676 1.81907 56 -0.02154 2.12218 57 -0.02595 2.42512 58 -0.02968 2.72768 59 -0.03264 3.02979 60 -0.03489 3.33180 61 -0.03653 3.63354 62 -0.03769 3.93472 63 -0.03853 4.23633 64 -0.03913 4.53838 65 -0.03957 4.84025 66 -0.03989 5.14192 67 -0.04011 5.44380 68 -0.04028 5.74610 69 -0.04040 6.04879 70 -0.04048 6.35140 71 -0.04052 6.65035 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278973 -0.390831 2.029665 2 6 0 0.258877 0.786136 1.656009 3 6 0 1.343450 0.872621 0.662682 4 6 0 1.860600 -0.408332 0.110773 5 6 0 1.201247 -1.648263 0.557213 6 6 0 0.199520 -1.643760 1.457302 7 6 0 2.885004 -0.464697 -0.756599 8 6 0 1.818686 2.071289 0.285107 9 8 0 -1.298420 -0.771340 -1.948364 10 8 0 -2.799556 0.656476 -0.337291 11 16 0 -1.778049 0.355933 -1.257454 12 1 0 3.414056 0.404767 -1.118127 13 1 0 3.264510 -1.389370 -1.166553 14 1 0 1.453317 3.006682 0.681459 15 1 0 2.609264 2.201441 -0.439010 16 1 0 1.566458 -2.576522 0.115963 17 1 0 -0.284912 -2.561763 1.786590 18 1 0 -1.084354 -0.450071 2.761487 19 1 0 -0.089468 1.729338 2.077835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469252 1.473254 0.000000 4 C 2.874060 2.525870 1.487578 0.000000 5 C 2.437273 2.832263 2.527094 1.473596 0.000000 6 C 1.458214 2.438729 2.876138 2.469536 1.346713 7 C 4.216571 3.779127 2.485793 1.343472 2.441714 8 C 3.675009 2.442129 1.343584 2.486095 3.780257 9 O 4.124170 4.224028 4.061976 3.788302 3.646265 10 O 3.612848 3.652953 4.267454 4.801211 4.703019 11 S 3.689178 3.580839 3.701033 3.961806 4.023186 12 H 4.917320 4.218582 2.770845 2.141157 3.452278 13 H 4.875363 4.661921 3.486141 2.136577 2.701009 14 H 4.044945 2.703194 2.136970 3.486242 4.663421 15 H 4.599581 3.452031 2.140508 2.770140 4.218436 16 H 3.441674 3.922878 3.499317 2.188057 1.090754 17 H 2.184506 3.394287 3.963549 3.471145 2.134131 18 H 1.089822 2.134141 3.471128 3.962421 3.393886 19 H 2.129166 1.090372 2.188578 3.498818 3.922553 6 7 8 9 10 6 C 0.000000 7 C 3.674693 0.000000 8 C 4.218688 2.941668 0.000000 9 O 3.821453 4.360662 4.773394 0.000000 10 O 4.184030 5.809223 4.870034 2.624429 0.000000 11 S 3.908894 4.761129 4.272990 1.406466 1.407304 12 H 4.600276 1.080077 2.700291 4.927470 6.267539 13 H 4.042709 1.080327 4.021677 4.670495 6.453376 14 H 4.878581 4.020972 1.079606 5.362973 4.964700 15 H 4.918174 2.699109 1.079953 5.136689 5.626064 16 H 2.130200 2.638130 4.657722 3.965811 5.451587 17 H 1.088960 4.573167 5.305162 4.264117 4.603408 18 H 2.184977 5.304050 4.573550 4.725647 3.710632 19 H 3.441855 4.657820 2.640427 4.891343 3.785293 11 12 13 14 15 11 S 0.000000 12 H 5.194204 0.000000 13 H 5.336829 1.801009 0.000000 14 H 4.607340 3.721959 5.101063 0.000000 15 H 4.829520 2.082530 3.721907 1.800022 0.000000 16 H 4.655244 3.718155 2.436710 5.612909 4.921826 17 H 4.473099 5.560580 4.763817 5.937199 6.001472 18 H 4.157252 6.001488 5.935015 4.766071 5.560262 19 H 3.982675 4.923753 5.612625 2.441651 3.720288 16 17 18 19 16 H 0.000000 17 H 2.493749 0.000000 18 H 4.306669 2.459426 0.000000 19 H 5.013129 4.305411 2.491386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604462 0.6738033 0.6572249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122170 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939050 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150291 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157367 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 4.349393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.374986 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.568624 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.576789 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843013 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841785 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842379 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840902 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846344 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849237 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 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844237 Mulliken charges: 1 1 C -0.122170 2 C -0.195168 3 C 0.060950 4 C 0.045845 5 C -0.150291 6 C -0.157367 7 C -0.349393 8 C -0.374986 9 O -0.568624 10 O -0.576789 11 S 1.144542 12 H 0.156987 13 H 0.158215 14 H 0.157621 15 H 0.159098 16 H 0.153656 17 H 0.151347 18 H 0.150763 19 H 0.155763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039404 3 C 0.060950 4 C 0.045845 5 C 0.003365 6 C -0.006020 7 C -0.034191 8 C -0.058267 9 O -0.568624 10 O -0.576789 11 S 1.144542 APT charges: 1 1 C -0.122170 2 C -0.195168 3 C 0.060950 4 C 0.045845 5 C -0.150291 6 C -0.157367 7 C -0.349393 8 C -0.374986 9 O -0.568624 10 O -0.576789 11 S 1.144542 12 H 0.156987 13 H 0.158215 14 H 0.157621 15 H 0.159098 16 H 0.153656 17 H 0.151347 18 H 0.150763 19 H 0.155763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028593 2 C -0.039404 3 C 0.060950 4 C 0.045845 5 C 0.003365 6 C -0.006020 7 C -0.034191 8 C -0.058267 9 O -0.568624 10 O -0.576789 11 S 1.144542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0531 Y= 0.8425 Z= -0.3460 Tot= 1.3924 N-N= 3.270369846036D+02 E-N=-5.827059963858D+02 KE=-3.416341340091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.877 -4.319 93.100 -49.894 11.139 61.116 This type of calculation cannot be archived. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 18 minutes 58.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:25:49 2018.