Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8092. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.ch k 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 -1.60991 0.44892 0. C -0.76715 1.47353 0.26855 C 0.40596 1.29844 1.11927 C 0.67902 -0.0353 1.64758 C -0.25915 -1.10206 1.30823 C -1.34691 -0.87109 0.53569 H 1.22675 3.24941 0.73667 H -2.49295 0.57908 -0.62181 H -0.94124 2.47171 -0.13425 C 1.29803 2.32177 1.29155 C 1.84707 -0.32068 2.3131 H -0.04619 -2.09398 1.70569 H -2.05093 -1.66636 0.29028 H 2.41366 0.42937 2.8524 H 2.0553 2.34191 2.06767 H 2.07868 -1.32719 2.63799 S 3.23419 0.02033 0.47755 O 2.93584 1.43218 0.31783 O 2.98588 -1.08217 -0.39192 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 -1.609907 0.448916 0.000000 2 6 0 -0.767151 1.473529 0.268546 3 6 0 0.405960 1.298437 1.119269 4 6 0 0.679024 -0.035302 1.647578 5 6 0 -0.259145 -1.102060 1.308225 6 6 0 -1.346907 -0.871087 0.535686 7 1 0 1.226755 3.249413 0.736671 8 1 0 -2.492947 0.579079 -0.621809 9 1 0 -0.941244 2.471707 -0.134249 10 6 0 1.298030 2.321769 1.291552 11 6 0 1.847071 -0.320682 2.313098 12 1 0 -0.046189 -2.093978 1.705689 13 1 0 -2.050933 -1.666365 0.290275 14 1 0 2.413664 0.429374 2.852403 15 1 0 2.055304 2.341911 2.067668 16 1 0 2.078682 -1.327191 2.637985 17 16 0 3.234189 0.020331 0.477545 18 8 0 2.935844 1.432183 0.317828 19 8 0 2.985884 -1.082167 -0.391923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457269 1.459649 0.000000 4 C 2.861501 2.503941 1.460320 0.000000 5 C 2.437527 2.823590 2.498090 1.460580 0.000000 6 C 1.448633 2.429960 2.849552 2.457486 1.354028 7 H 4.053655 2.710824 2.150905 3.452407 4.633561 8 H 1.087818 2.138024 3.457237 3.948288 3.397224 9 H 2.134670 1.090372 2.182391 3.476387 3.913796 10 C 3.692124 2.455815 1.368459 2.462866 3.761340 11 C 4.230059 3.772737 2.474586 1.374297 2.460989 12 H 3.438153 3.913090 3.472291 2.183451 1.089600 13 H 2.180178 3.392271 3.938731 3.457644 2.136625 14 H 4.932110 4.228967 2.791039 2.162522 3.445821 15 H 4.614375 3.457915 2.169939 2.778806 4.218337 16 H 4.870237 4.642956 3.463873 2.146841 2.698959 17 S 4.886410 4.262181 3.169266 2.810861 3.762070 18 O 4.661725 3.703554 2.657162 3.002496 4.196573 19 O 4.859950 4.588363 3.821908 3.252244 3.663484 6 7 8 9 10 6 C 0.000000 7 H 4.862371 0.000000 8 H 2.180868 4.776226 0.000000 9 H 3.433314 2.462427 2.495503 0.000000 10 C 4.214422 1.083280 4.590144 2.658898 0.000000 11 C 3.696435 3.951644 5.315920 4.643452 2.885749 12 H 2.134534 5.577742 4.306867 5.003196 4.634356 13 H 1.090113 5.925148 2.463593 4.305261 5.303143 14 H 4.604375 3.719905 6.013933 4.934230 2.694820 15 H 4.923958 1.811520 5.570229 3.720831 1.084539 16 H 4.045040 5.028526 5.929580 5.588995 3.967015 17 S 4.667381 3.811025 5.858401 4.880346 3.115756 18 O 4.867697 2.529573 5.575166 4.039405 2.102840 19 O 4.435999 4.809454 5.729762 5.302712 4.155685 11 12 13 14 15 11 C 0.000000 12 H 2.664199 0.000000 13 H 4.593159 2.491034 0.000000 14 H 1.083726 3.705824 5.557810 0.000000 15 H 2.681977 4.921830 6.007211 2.098101 0.000000 16 H 1.082708 2.443812 4.762405 1.801030 3.713235 17 S 2.325864 4.091396 5.550903 2.545688 3.050901 18 O 2.870377 4.822084 5.871091 2.775314 2.159837 19 O 3.032143 3.823245 5.116269 3.624616 4.317392 16 17 18 19 16 H 0.000000 17 S 2.796160 0.000000 18 O 3.705671 1.451842 0.000000 19 O 3.172285 1.425879 2.613084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575330 0.8107601 0.6888777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0632021853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825232679E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209065 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079267 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856484 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101441 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826408 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808462 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645453 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621903 Mulliken charges: 1 1 C -0.209065 2 C -0.079267 3 C -0.141940 4 C 0.191570 5 C -0.243027 6 C -0.058289 7 H 0.147420 8 H 0.153603 9 H 0.143516 10 C -0.101441 11 C -0.529642 12 H 0.161785 13 H 0.142546 14 H 0.173325 15 H 0.151131 16 H 0.173592 17 S 1.191538 18 O -0.645453 19 O -0.621903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055462 2 C 0.064249 3 C -0.141940 4 C 0.191570 5 C -0.081242 6 C 0.084258 10 C 0.197110 11 C -0.182725 17 S 1.191538 18 O -0.645453 19 O -0.621903 APT charges: 1 1 C -0.209065 2 C -0.079267 3 C -0.141940 4 C 0.191570 5 C -0.243027 6 C -0.058289 7 H 0.147420 8 H 0.153603 9 H 0.143516 10 C -0.101441 11 C -0.529642 12 H 0.161785 13 H 0.142546 14 H 0.173325 15 H 0.151131 16 H 0.173592 17 S 1.191538 18 O -0.645453 19 O -0.621903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055462 2 C 0.064249 3 C -0.141940 4 C 0.191570 5 C -0.081242 6 C 0.084258 10 C 0.197110 11 C -0.182725 17 S 1.191538 18 O -0.645453 19 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4959 Tot= 2.8935 N-N= 3.410632021853D+02 E-N=-6.107066224857D+02 KE=-3.438851487605D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.484 5.268 124.271 19.021 1.582 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000686 -0.000001405 0.000000227 2 6 0.000000932 0.000001446 0.000001304 3 6 -0.000004237 -0.000002597 0.000002214 4 6 0.000001599 0.000000122 0.000000444 5 6 0.000000292 -0.000000142 0.000000221 6 6 -0.000000113 0.000000831 -0.000000798 7 1 -0.000003671 0.000001746 0.000002804 8 1 0.000000673 -0.000000062 -0.000000133 9 1 0.000000031 -0.000000229 -0.000000121 10 6 0.000014643 -0.000006130 -0.000012036 11 6 0.000002992 0.000002205 -0.000007387 12 1 -0.000000506 0.000000140 0.000000477 13 1 0.000000050 0.000000073 0.000000261 14 1 -0.000000157 -0.000001616 -0.000000942 15 1 -0.000002513 -0.000000071 0.000002153 16 1 0.000000175 0.000001806 -0.000000518 17 16 -0.000004509 -0.000005095 0.000004512 18 8 -0.000003870 0.000007244 0.000004531 19 8 -0.000001127 0.000001734 0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014643 RMS 0.000003545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819902 0.158149 -0.745850 2 6 0 -1.974669 1.182666 -0.477616 3 6 0 -0.802549 1.003907 0.370000 4 6 0 -0.531097 -0.325710 0.897324 5 6 0 -1.468672 -1.391599 0.562193 6 6 0 -2.557598 -1.160399 -0.210947 7 1 0 0.039763 2.945201 -0.031297 8 1 0 -3.703241 0.290415 -1.366672 9 1 0 -2.148801 2.180926 -0.880025 10 6 0 0.104759 2.022273 0.532926 11 6 0 0.648396 -0.611664 1.552407 12 1 0 -1.256412 -2.383540 0.959759 13 1 0 -3.261351 -1.956300 -0.455344 14 1 0 1.201820 0.136595 2.108509 15 1 0 0.842529 2.051430 1.328409 16 1 0 0.876587 -1.618966 1.878027 17 16 0 2.019351 -0.269537 -0.262544 18 8 0 1.709776 1.146772 -0.421387 19 8 0 1.773846 -1.370122 -1.137875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354992 0.000000 3 C 2.455634 1.457489 0.000000 4 C 2.858806 2.499912 1.455898 0.000000 5 C 2.436908 2.822070 2.493814 1.458588 0.000000 6 C 1.446891 2.429171 2.846387 2.455948 1.355344 7 H 4.056591 2.713608 2.153870 3.447765 4.629843 8 H 1.087751 2.138806 3.455302 3.945604 3.397498 9 H 2.135417 1.090311 2.181818 3.472630 3.912225 10 C 3.696467 2.459707 1.373617 2.459700 3.759131 11 C 4.231275 3.771086 2.472529 1.379169 2.463899 12 H 3.437119 3.911491 3.468228 2.182806 1.089523 13 H 2.179488 3.392515 3.935699 3.455839 2.137280 14 H 4.931742 4.227575 2.791440 2.164185 3.443545 15 H 4.615243 3.457323 2.173047 2.779114 4.217012 16 H 4.868973 4.639813 3.460218 2.148456 2.698770 17 S 4.882097 4.255273 3.159888 2.802362 3.755732 18 O 4.647648 3.685049 2.637894 2.988095 4.184889 19 O 4.857141 4.583016 3.814120 3.247398 3.661232 6 7 8 9 10 6 C 0.000000 7 H 4.861535 0.000000 8 H 2.180151 4.779247 0.000000 9 H 3.432089 2.468658 2.495424 0.000000 10 C 4.215554 1.083683 4.594418 2.664608 0.000000 11 C 3.699855 3.940793 5.317097 4.641077 2.876197 12 H 2.135348 5.572948 4.306888 5.001551 4.631000 13 H 1.090164 5.924685 2.464450 4.305202 5.304378 14 H 4.603835 3.717179 6.013333 4.933284 2.691056 15 H 4.924056 1.814403 5.570338 3.720485 1.085332 16 H 4.045705 5.017710 5.928629 5.585607 3.957731 17 S 4.663128 3.782431 5.854973 4.874376 3.090441 18 O 4.855699 2.485048 5.561265 4.021000 2.062352 19 O 4.434477 4.780541 5.727846 5.297508 4.133494 11 12 13 14 15 11 C 0.000000 12 H 2.668158 0.000000 13 H 4.596220 2.490950 0.000000 14 H 1.084168 3.703189 5.556388 0.000000 15 H 2.679540 4.920408 6.007122 2.098628 0.000000 16 H 1.082939 2.444888 4.762452 1.800248 3.711475 17 S 2.300134 4.085788 5.546906 2.540707 3.050070 18 O 2.848594 4.813412 5.860232 2.771074 2.152280 19 O 3.013223 3.822244 5.114946 3.624420 4.319366 16 17 18 19 16 H 0.000000 17 S 2.776493 0.000000 18 O 3.691993 1.458423 0.000000 19 O 3.156369 1.427503 2.617673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663479 0.8141244 0.6909810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289634246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -2.286760 -0.549158 -1.411544 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558065870371E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026951 -0.000192016 0.000126630 2 6 0.000408860 0.000044967 0.000200765 3 6 -0.000163526 -0.000776084 -0.000284030 4 6 -0.000349988 0.000147464 -0.000563504 5 6 0.000201473 0.000172666 0.000190148 6 6 -0.000147705 0.000236804 -0.000062571 7 1 0.000153426 -0.000118298 -0.000116602 8 1 0.000003953 0.000014374 0.000013667 9 1 0.000023013 -0.000003983 0.000007138 10 6 0.002423788 -0.000876874 -0.001294669 11 6 0.001603187 0.000015656 -0.001426318 12 1 0.000001499 0.000008394 0.000005467 13 1 0.000001677 0.000005614 0.000007883 14 1 -0.000097357 -0.000090891 0.000042370 15 1 -0.000190146 0.000063833 0.000008980 16 1 0.000040842 -0.000006698 -0.000073426 17 16 -0.001206526 -0.000232193 0.001947490 18 8 -0.002416992 0.001284170 0.001142876 19 8 -0.000262528 0.000303097 0.000127705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423788 RMS 0.000712587 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 = 0.000003069 at pt 43 Maximum DWI gradient std dev = 0.071522245 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819864 0.157520 -0.744869 2 6 0 -1.972200 1.182475 -0.476345 3 6 0 -0.801748 0.999495 0.367836 4 6 0 -0.531927 -0.325128 0.893770 5 6 0 -1.467922 -1.390315 0.563236 6 6 0 -2.558251 -1.159041 -0.211000 7 1 0 0.060443 2.932541 -0.049814 8 1 0 -3.703075 0.292066 -1.365262 9 1 0 -2.146573 2.180635 -0.878682 10 6 0 0.122763 2.013115 0.521171 11 6 0 0.660111 -0.611444 1.538987 12 1 0 -1.256205 -2.382393 0.960487 13 1 0 -3.261188 -1.955987 -0.454571 14 1 0 1.198070 0.134381 2.113715 15 1 0 0.837486 2.053402 1.337730 16 1 0 0.882759 -1.619348 1.867423 17 16 0 2.015257 -0.269365 -0.256153 18 8 0 1.694157 1.153405 -0.413502 19 8 0 1.772108 -1.368227 -1.137137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356898 0.000000 3 C 2.453534 1.454676 0.000000 4 C 2.855301 2.494888 1.450529 0.000000 5 C 2.436120 2.820333 2.488606 1.456009 0.000000 6 C 1.444572 2.428283 2.842468 2.453959 1.357109 7 H 4.059558 2.715934 2.157423 3.442914 4.625885 8 H 1.087681 2.139843 3.452793 3.942122 3.397855 9 H 2.136404 1.090231 2.181159 3.468071 3.910419 10 C 3.702046 2.464523 1.380456 2.456589 3.757045 11 C 4.232911 3.769452 2.470577 1.385365 2.467236 12 H 3.435757 3.909658 3.463370 2.182057 1.089427 13 H 2.178520 3.392920 3.931929 3.453489 2.138157 14 H 4.931109 4.225816 2.792094 2.166173 3.440377 15 H 4.616037 3.455968 2.176810 2.780251 4.215914 16 H 4.867314 4.636190 3.456105 2.150429 2.697973 17 S 4.878470 4.249251 3.151965 2.795278 3.749728 18 O 4.634434 3.667011 2.619871 2.974974 4.174120 19 O 4.854687 4.578490 3.807333 3.243642 3.659174 6 7 8 9 10 6 C 0.000000 7 H 4.860512 0.000000 8 H 2.179141 4.781901 0.000000 9 H 3.430555 2.474532 2.495225 0.000000 10 C 4.217402 1.084090 4.599747 2.671617 0.000000 11 C 3.704075 3.929849 5.318682 4.638782 2.865833 12 H 2.136421 5.568015 4.306856 4.999652 4.627639 13 H 1.090216 5.924083 2.465434 4.305099 5.306314 14 H 4.602954 3.715475 6.012434 4.932366 2.687401 15 H 4.924365 1.817129 5.570023 3.719311 1.085919 16 H 4.046266 5.007164 5.927363 5.581919 3.947756 17 S 4.659456 3.757136 5.851892 4.869381 3.065205 18 O 4.844727 2.442666 5.547780 4.002850 2.020395 19 O 4.433226 4.754857 5.725927 5.293135 4.111423 11 12 13 14 15 11 C 0.000000 12 H 2.672675 0.000000 13 H 4.599854 2.490816 0.000000 14 H 1.084420 3.699669 5.554341 0.000000 15 H 2.678314 4.919566 6.007218 2.101146 0.000000 16 H 1.083196 2.445391 4.762066 1.798790 3.711026 17 S 2.275075 4.080143 5.543007 2.539110 3.053335 18 O 2.827748 4.805659 5.850252 2.769719 2.147253 19 O 2.995146 3.820895 5.113260 3.627036 4.325047 16 17 18 19 16 H 0.000000 17 S 2.759453 0.000000 18 O 3.680917 1.467017 0.000000 19 O 3.143467 1.429249 2.624567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746073 0.8172335 0.6928734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7622556680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000218 -0.000118 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620625413802E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 -0.000044755 -0.000358913 0.000292274 2 6 0.000833714 0.000042670 0.000469456 3 6 -0.000143311 -0.001577375 -0.000676660 4 6 -0.000607073 0.000240415 -0.001200390 5 6 0.000358913 0.000409148 0.000398003 6 6 -0.000292750 0.000485594 -0.000111517 7 1 0.000436865 -0.000272878 -0.000375107 8 1 0.000005755 0.000036318 0.000029592 9 1 0.000051679 -0.000007617 0.000027541 10 6 0.005663246 -0.002427393 -0.003258989 11 6 0.003647852 0.000088763 -0.003624038 12 1 0.000005697 0.000023836 0.000013769 13 1 0.000006956 0.000008669 0.000014765 14 1 -0.000170942 -0.000135038 0.000109904 15 1 -0.000306871 0.000101331 0.000106843 16 1 0.000121506 -0.000008246 -0.000214147 17 16 -0.002932602 -0.000325652 0.004754050 18 8 -0.005987765 0.003006568 0.002962354 19 8 -0.000646116 0.000669800 0.000282298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987765 RMS 0.001718629 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 = 0.000004401 at pt 68 Maximum DWI gradient std dev = 0.039577298 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53137 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819933 0.156588 -0.743901 2 6 0 -1.969770 1.182391 -0.474817 3 6 0 -0.801532 0.994775 0.365680 4 6 0 -0.533365 -0.324421 0.890055 5 6 0 -1.467078 -1.388941 0.564400 6 6 0 -2.559050 -1.157581 -0.211238 7 1 0 0.079161 2.920959 -0.066525 8 1 0 -3.702787 0.293578 -1.364165 9 1 0 -2.144524 2.180289 -0.877388 10 6 0 0.141387 2.004055 0.509474 11 6 0 0.671914 -0.611041 1.526040 12 1 0 -1.255899 -2.381275 0.961012 13 1 0 -3.260852 -1.955826 -0.454054 14 1 0 1.193097 0.131895 2.120085 15 1 0 0.830742 2.056763 1.347662 16 1 0 0.887764 -1.619464 1.858342 17 16 0 2.011517 -0.269600 -0.250020 18 8 0 1.678663 1.161053 -0.405656 19 8 0 1.770418 -1.366736 -1.136536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359211 0.000000 3 C 2.451055 1.451350 0.000000 4 C 2.851241 2.489301 1.444701 0.000000 5 C 2.435267 2.818584 2.482849 1.452953 0.000000 6 C 1.441815 2.427384 2.838017 2.451612 1.359244 7 H 4.062675 2.717985 2.161621 3.438419 4.622137 8 H 1.087623 2.141091 3.449829 3.938104 3.398326 9 H 2.137607 1.090139 2.180433 3.463129 3.908592 10 C 3.708571 2.470010 1.388676 2.453963 3.755343 11 C 4.234959 3.768066 2.469032 1.392597 2.470863 12 H 3.434193 3.907804 3.458118 2.181224 1.089323 13 H 2.177318 3.393482 3.927628 3.450694 2.139213 14 H 4.930257 4.223836 2.793035 2.168380 3.436514 15 H 4.616572 3.453814 2.180924 2.782128 4.215015 16 H 4.865495 4.632443 3.451957 2.152748 2.696795 17 S 4.875292 4.243756 3.144992 2.789122 3.743905 18 O 4.621766 3.649151 2.602686 2.962865 4.164031 19 O 4.852423 4.574378 3.801094 3.240511 3.657192 6 7 8 9 10 6 C 0.000000 7 H 4.859588 0.000000 8 H 2.177897 4.784363 0.000000 9 H 3.428844 2.480093 2.494958 0.000000 10 C 4.219921 1.084601 4.605858 2.679521 0.000000 11 C 3.708904 3.919520 5.320678 4.636843 2.855449 12 H 2.137709 5.563443 4.306802 4.997723 4.624653 13 H 1.090265 5.923588 2.466460 4.304979 5.308886 14 H 4.601785 3.714969 6.011307 4.931579 2.684240 15 H 4.924721 1.819790 5.569175 3.717299 1.086530 16 H 4.046853 4.997439 5.925996 5.578272 3.937819 17 S 4.656190 3.734613 5.849082 4.865000 3.040349 18 O 4.834467 2.402225 5.534550 3.984737 1.977708 19 O 4.432180 4.731765 5.724022 5.289170 4.089660 11 12 13 14 15 11 C 0.000000 12 H 2.677583 0.000000 13 H 4.603897 2.490633 0.000000 14 H 1.084654 3.695545 5.551795 0.000000 15 H 2.678474 4.919325 6.007345 2.105482 0.000000 16 H 1.083483 2.445577 4.761441 1.796941 3.711967 17 S 2.250668 4.074529 5.539211 2.539372 3.059213 18 O 2.808079 4.798700 5.840897 2.770254 2.143686 19 O 2.977767 3.819371 5.111408 3.631085 4.332964 16 17 18 19 16 H 0.000000 17 S 2.744111 0.000000 18 O 3.671850 1.477086 0.000000 19 O 3.132450 1.430995 2.632930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823245 0.8201619 0.6946035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0696058759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746881111041E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.000096654 -0.000665690 0.000511453 2 6 0.001370980 0.000058102 0.000918215 3 6 -0.000248450 -0.002682919 -0.001199340 4 6 -0.001082378 0.000371137 -0.002075928 5 6 0.000577020 0.000760563 0.000707454 6 6 -0.000529820 0.000842754 -0.000225061 7 1 0.000760395 -0.000468747 -0.000662214 8 1 0.000014075 0.000062292 0.000040280 9 1 0.000087098 -0.000015604 0.000053608 10 6 0.010233816 -0.004581338 -0.005976101 11 6 0.006378719 0.000264601 -0.006510598 12 1 0.000013918 0.000045140 0.000019493 13 1 0.000019465 0.000007972 0.000017430 14 1 -0.000293307 -0.000189651 0.000243345 15 1 -0.000487999 0.000189473 0.000279129 16 1 0.000196925 -0.000001859 -0.000364472 17 16 -0.004953845 -0.000777693 0.008358425 18 8 -0.010801624 0.005817011 0.005443031 19 8 -0.001158334 0.000964455 0.000421852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801624 RMS 0.003090304 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017379746 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820097 0.155385 -0.742942 2 6 0 -1.967378 1.182427 -0.473063 3 6 0 -0.801831 0.989876 0.363481 4 6 0 -0.535304 -0.323718 0.886234 5 6 0 -1.466145 -1.387508 0.565678 6 6 0 -2.559995 -1.156038 -0.211635 7 1 0 0.096065 2.910451 -0.081516 8 1 0 -3.702381 0.294966 -1.363367 9 1 0 -2.142640 2.179913 -0.876161 10 6 0 0.160536 1.995097 0.497836 11 6 0 0.683707 -0.610508 1.513591 12 1 0 -1.255553 -2.380217 0.961376 13 1 0 -3.260375 -1.955794 -0.453751 14 1 0 1.187253 0.129169 2.127102 15 1 0 0.822584 2.061242 1.357696 16 1 0 0.891899 -1.619396 1.850439 17 16 0 2.008107 -0.270189 -0.244128 18 8 0 1.663297 1.169591 -0.397851 19 8 0 1.768764 -1.365570 -1.136028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361902 0.000000 3 C 2.448253 1.447543 0.000000 4 C 2.846758 2.483344 1.438693 0.000000 5 C 2.434377 2.816875 2.476721 1.449437 0.000000 6 C 1.438670 2.426511 2.833169 2.448968 1.361728 7 H 4.065940 2.719774 2.166298 3.434388 4.618637 8 H 1.087583 2.142537 3.446461 3.933682 3.398924 9 H 2.139020 1.090038 2.179603 3.457996 3.906794 10 C 3.715945 2.476106 1.398096 2.451929 3.754026 11 C 4.237355 3.766917 2.467956 1.400648 2.474698 12 H 3.432459 3.905988 3.452661 2.180273 1.089219 13 H 2.175903 3.394207 3.922917 3.447498 2.140431 14 H 4.929167 4.221600 2.794214 2.170729 3.432036 15 H 4.616719 3.450780 2.185180 2.784632 4.214196 16 H 4.863577 4.628643 3.447907 2.155314 2.695320 17 S 4.872522 4.238748 3.138901 2.783796 3.738263 18 O 4.609611 3.631476 2.586268 2.951728 4.154582 19 O 4.850305 4.570620 3.795341 3.237859 3.655259 6 7 8 9 10 6 C 0.000000 7 H 4.858798 0.000000 8 H 2.176452 4.786658 0.000000 9 H 3.427003 2.485346 2.494632 0.000000 10 C 4.223067 1.085208 4.612663 2.688242 0.000000 11 C 3.714245 3.909839 5.323020 4.635257 2.845109 12 H 2.139191 5.559286 4.306739 4.995823 4.622073 13 H 1.090303 5.923224 2.467528 4.304862 5.312033 14 H 4.600360 3.715402 6.009940 4.930855 2.681481 15 H 4.924991 1.822174 5.567695 3.714398 1.087217 16 H 4.047520 4.988518 5.924587 5.574722 3.927975 17 S 4.653315 3.714675 5.846517 4.861189 3.015883 18 O 4.824876 2.363657 5.521566 3.966697 1.934426 19 O 4.431317 4.711079 5.722105 5.285552 4.068168 11 12 13 14 15 11 C 0.000000 12 H 2.682823 0.000000 13 H 4.608254 2.490387 0.000000 14 H 1.084931 3.690967 5.548807 0.000000 15 H 2.679895 4.919582 6.007368 2.111368 0.000000 16 H 1.083819 2.445574 4.760654 1.794786 3.714121 17 S 2.226978 4.069021 5.535531 2.540869 3.067062 18 O 2.789617 4.792528 5.832126 2.772090 2.140978 19 O 2.961072 3.817736 5.109413 3.635989 4.342459 16 17 18 19 16 H 0.000000 17 S 2.730108 0.000000 18 O 3.664466 1.488453 0.000000 19 O 3.122868 1.432700 2.642550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895229 0.8229213 0.6961784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3542844714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955750190707E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189792 -0.001137781 0.000786694 2 6 0.002009923 0.000126932 0.001548087 3 6 -0.000521743 -0.004036806 -0.001893046 4 6 -0.001803804 0.000461104 -0.003171377 5 6 0.000867008 0.001202489 0.001131879 6 6 -0.000879491 0.001314857 -0.000410906 7 1 0.001092264 -0.000677438 -0.000950747 8 1 0.000029140 0.000091171 0.000043567 9 1 0.000126933 -0.000026936 0.000081243 10 6 0.016068049 -0.007241956 -0.009350727 11 6 0.009699748 0.000506672 -0.009891844 12 1 0.000024327 0.000068322 0.000020718 13 1 0.000039335 0.000002912 0.000014773 14 1 -0.000465502 -0.000262296 0.000430099 15 1 -0.000750859 0.000340324 0.000497662 16 1 0.000263390 0.000007650 -0.000514180 17 16 -0.007101187 -0.001737455 0.012612431 18 8 -0.016718895 0.009832771 0.008473876 19 8 -0.001788844 0.001165464 0.000541799 ------------------------------------------------------------------- Cartesian Forces: Max 0.016718895 RMS 0.004790696 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 = 0.000003858 at pt 69 Maximum DWI gradient std dev = 0.009310349 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06279 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820334 0.153972 -0.741981 2 6 0 -1.965023 1.182583 -0.471134 3 6 0 -0.802488 0.984976 0.361177 4 6 0 -0.537561 -0.323162 0.882379 5 6 0 -1.465144 -1.386051 0.567054 6 6 0 -2.561071 -1.154435 -0.212145 7 1 0 0.111395 2.900895 -0.094987 8 1 0 -3.701875 0.296262 -1.362824 9 1 0 -2.140886 2.179524 -0.875022 10 6 0 0.180084 1.986188 0.486238 11 6 0 0.695382 -0.609907 1.501602 12 1 0 -1.255211 -2.379247 0.961608 13 1 0 -3.259787 -1.955865 -0.453612 14 1 0 1.180877 0.126217 2.134308 15 1 0 0.813274 2.066598 1.367365 16 1 0 0.895457 -1.619244 1.843331 17 16 0 2.004975 -0.271073 -0.238421 18 8 0 1.648023 1.178899 -0.390095 19 8 0 1.767125 -1.364644 -1.135588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364901 0.000000 3 C 2.445246 1.443356 0.000000 4 C 2.842052 2.477279 1.432851 0.000000 5 C 2.433472 2.815243 2.470479 1.445536 0.000000 6 C 1.435226 2.425695 2.828142 2.446137 1.364497 7 H 4.069303 2.721323 2.171179 3.430880 4.615375 8 H 1.087569 2.144139 3.442811 3.929059 3.399643 9 H 2.140609 1.089929 2.178633 3.452904 3.905066 10 C 3.723983 2.482705 1.408373 2.450518 3.753040 11 C 4.239981 3.765961 2.467353 1.409187 2.478640 12 H 3.430602 3.904256 3.447240 2.179170 1.089120 13 H 2.174325 3.395081 3.918002 3.443995 2.141772 14 H 4.927830 4.219114 2.795568 2.173085 3.427050 15 H 4.616339 3.446809 2.189294 2.787637 4.213368 16 H 4.861609 4.624860 3.444090 2.157962 2.693641 17 S 4.870097 4.234165 3.133532 2.779100 3.732786 18 O 4.597882 3.613957 2.570413 2.941455 4.145710 19 O 4.848289 4.567143 3.789977 3.235499 3.653356 6 7 8 9 10 6 C 0.000000 7 H 4.858138 0.000000 8 H 2.174861 4.788795 0.000000 9 H 3.425090 2.490302 2.494256 0.000000 10 C 4.226722 1.085923 4.620009 2.697649 0.000000 11 C 3.719936 3.900752 5.325594 4.633970 2.834820 12 H 2.140824 5.555529 4.306681 4.993998 4.619856 13 H 1.090322 5.922972 2.468641 4.304761 5.315619 14 H 4.598705 3.716502 6.008338 4.930137 2.679033 15 H 4.925048 1.824051 5.565482 3.710541 1.088017 16 H 4.048285 4.980311 5.923180 5.571307 3.918240 17 S 4.650784 3.696972 5.844167 4.857865 2.991753 18 O 4.815868 2.326712 5.508780 3.948701 1.890641 19 O 4.430599 4.692453 5.720158 5.282194 4.046862 11 12 13 14 15 11 C 0.000000 12 H 2.688303 0.000000 13 H 4.612789 2.490065 0.000000 14 H 1.085312 3.686069 5.545439 0.000000 15 H 2.682460 4.920244 6.007161 2.118587 0.000000 16 H 1.084238 2.445488 4.759759 1.792420 3.717355 17 S 2.203979 4.063653 5.531957 2.542995 3.076265 18 O 2.772340 4.787094 5.823863 2.774703 2.138570 19 O 2.945001 3.816040 5.107296 3.641233 4.352933 16 17 18 19 16 H 0.000000 17 S 2.717037 0.000000 18 O 3.658436 1.500946 0.000000 19 O 3.114255 1.434356 2.653216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962538 0.8255405 0.6976168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6212412273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126113809845E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315659 -0.001717601 0.001102948 2 6 0.002684810 0.000265714 0.002295084 3 6 -0.000880016 -0.005401398 -0.002764535 4 6 -0.002625403 0.000381253 -0.004353164 5 6 0.001197840 0.001669224 0.001636792 6 6 -0.001319066 0.001848180 -0.000637094 7 1 0.001398985 -0.000873121 -0.001209938 8 1 0.000049966 0.000121426 0.000039583 9 1 0.000166944 -0.000038813 0.000106683 10 6 0.022620837 -0.010203787 -0.013091334 11 6 0.013229640 0.000759598 -0.013421671 12 1 0.000032335 0.000088311 0.000018043 13 1 0.000063961 -0.000006183 0.000007783 14 1 -0.000656887 -0.000350246 0.000621662 15 1 -0.001069522 0.000535341 0.000705163 16 1 0.000328909 0.000014997 -0.000665443 17 16 -0.009185365 -0.003117911 0.017177098 18 8 -0.023224830 0.014715432 0.011774655 19 8 -0.002497479 0.001309584 0.000657687 ------------------------------------------------------------------- Cartesian Forces: Max 0.023224830 RMS 0.006669627 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 = 0.000001564 at pt 71 Maximum DWI gradient std dev = 0.005942299 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32852 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820624 0.152431 -0.741007 2 6 0 -1.962721 1.182848 -0.469082 3 6 0 -0.803302 0.980261 0.358712 4 6 0 -0.539917 -0.322879 0.878560 5 6 0 -1.464113 -1.384608 0.568503 6 6 0 -2.562249 -1.152807 -0.212714 7 1 0 0.125455 2.892098 -0.107201 8 1 0 -3.701289 0.297508 -1.362475 9 1 0 -2.139230 2.179144 -0.873965 10 6 0 0.199896 1.977225 0.474633 11 6 0 0.706843 -0.609282 1.489972 12 1 0 -1.254915 -2.378381 0.961747 13 1 0 -3.259120 -1.956012 -0.453587 14 1 0 1.174321 0.123069 2.141263 15 1 0 0.803122 2.072558 1.376237 16 1 0 0.898753 -1.619094 1.836611 17 16 0 2.002051 -0.272181 -0.232824 18 8 0 1.632789 1.188834 -0.382376 19 8 0 1.765477 -1.363864 -1.135183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368101 0.000000 3 C 2.442187 1.438936 0.000000 4 C 2.837348 2.471381 1.427511 0.000000 5 C 2.432576 2.813720 2.464405 1.441369 0.000000 6 C 1.431607 2.424962 2.823191 2.443253 1.367455 7 H 4.072698 2.722678 2.175956 3.427904 4.612323 8 H 1.087584 2.145832 3.439036 3.924460 3.400462 9 H 2.142321 1.089813 2.177502 3.448081 3.903437 10 C 3.732452 2.489687 1.419077 2.449685 3.752287 11 C 4.242699 3.765128 2.467171 1.417837 2.482597 12 H 3.428677 3.902641 3.442104 2.177896 1.089031 13 H 2.172653 3.396076 3.913129 3.440320 2.143179 14 H 4.926250 4.216404 2.797009 2.175293 3.421696 15 H 4.615317 3.441900 2.192958 2.790977 4.212456 16 H 4.859649 4.621162 3.440614 2.160511 2.691881 17 S 4.867931 4.229935 3.128663 2.774770 3.727455 18 O 4.586463 3.596561 2.554849 2.931874 4.137340 19 O 4.846323 4.563867 3.784873 3.233210 3.651469 6 7 8 9 10 6 C 0.000000 7 H 4.857587 0.000000 8 H 2.173195 4.790781 0.000000 9 H 3.423170 2.495001 2.493837 0.000000 10 C 4.230720 1.086769 4.627705 2.707581 0.000000 11 C 3.725791 3.892125 5.328259 4.632887 2.824522 12 H 2.142548 5.552119 4.306638 4.992282 4.617906 13 H 1.090315 5.922796 2.469807 4.304694 5.319467 14 H 4.596849 3.717961 6.006512 4.929368 2.676762 15 H 4.924781 1.825231 5.562469 3.705699 1.088972 16 H 4.049159 4.972651 5.921815 5.568050 3.908567 17 S 4.648521 3.681040 5.841981 4.854922 2.967842 18 O 4.807329 2.291045 5.496130 3.930713 1.846404 19 O 4.429978 4.675428 5.718159 5.279003 4.025596 11 12 13 14 15 11 C 0.000000 12 H 2.693924 0.000000 13 H 4.617354 2.489658 0.000000 14 H 1.085843 3.680992 5.541771 0.000000 15 H 2.685977 4.921197 6.006616 2.126866 0.000000 16 H 1.084763 2.445443 4.758826 1.789940 3.721477 17 S 2.181566 4.058437 5.528467 2.545123 3.086148 18 O 2.756136 4.782314 5.816004 2.777553 2.135892 19 O 2.929426 3.814332 5.105074 3.646304 4.363754 16 17 18 19 16 H 0.000000 17 S 2.704442 0.000000 18 O 3.653379 1.514359 0.000000 19 O 3.106109 1.435963 2.664693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026151 0.8280594 0.6989465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8771809772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166617617761E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449935 -0.002276187 0.001430910 2 6 0.003286833 0.000460423 0.003041661 3 6 -0.001126082 -0.006458655 -0.003763710 4 6 -0.003280764 0.000034035 -0.005426558 5 6 0.001497192 0.002069214 0.002146672 6 6 -0.001783006 0.002344688 -0.000838712 7 1 0.001648766 -0.001034903 -0.001414091 8 1 0.000073721 0.000151279 0.000031119 9 1 0.000201961 -0.000047517 0.000127528 10 6 0.028985775 -0.013191745 -0.016760301 11 6 0.016432809 0.000965600 -0.016706245 12 1 0.000032895 0.000100445 0.000013948 13 1 0.000088572 -0.000017761 -0.000000975 14 1 -0.000822646 -0.000443677 0.000758719 15 1 -0.001390104 0.000734340 0.000834926 16 1 0.000404086 0.000015635 -0.000823053 17 16 -0.011044486 -0.004648595 0.021622199 18 8 -0.029531193 0.019779929 0.014938835 19 8 -0.003224395 0.001463453 0.000787127 ------------------------------------------------------------------- Cartesian Forces: Max 0.029531193 RMS 0.008494448 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 = 0.000003308 at pt 27 Maximum DWI gradient std dev = 0.004623267 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.59427 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820946 0.150846 -0.740007 2 6 0 -1.960492 1.183205 -0.466957 3 6 0 -0.804068 0.975875 0.356044 4 6 0 -0.542168 -0.322951 0.874825 5 6 0 -1.463095 -1.383213 0.569997 6 6 0 -2.563502 -1.151192 -0.213289 7 1 0 0.138518 2.883866 -0.118424 8 1 0 -3.700637 0.298740 -1.362261 9 1 0 -2.137649 2.178794 -0.872968 10 6 0 0.219841 1.968099 0.462973 11 6 0 0.718024 -0.608670 1.478572 12 1 0 -1.254710 -2.377628 0.961836 13 1 0 -3.258405 -1.956216 -0.453630 14 1 0 1.167890 0.119753 2.147601 15 1 0 0.792450 2.078851 1.383960 16 1 0 0.902067 -1.619008 1.829916 17 16 0 1.999261 -0.273441 -0.227252 18 8 0 1.617553 1.199256 -0.374681 19 8 0 1.763794 -1.363135 -1.134782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371387 0.000000 3 C 2.439220 1.434445 0.000000 4 C 2.832843 2.465873 1.422911 0.000000 5 C 2.431708 2.812326 2.458737 1.437075 0.000000 6 C 1.427940 2.424330 2.818539 2.440444 1.370498 7 H 4.076050 2.723888 2.180371 3.425427 4.609452 8 H 1.087626 2.147546 3.435287 3.920075 3.401350 9 H 2.144095 1.089691 2.176217 3.443700 3.901930 10 C 3.741117 2.496934 1.429801 2.449324 3.751669 11 C 4.245382 3.764352 2.467309 1.426264 2.486506 12 H 3.426740 3.901167 3.437447 2.176461 1.088955 13 H 2.170966 3.397164 3.908517 3.436611 2.144594 14 H 4.924434 4.213503 2.798435 2.177209 3.416112 15 H 4.613575 3.436098 2.195914 2.794473 4.211402 16 H 4.857748 4.617604 3.437530 2.162816 2.690165 17 S 4.865935 4.225981 3.124048 2.770538 3.722245 18 O 4.575248 3.579270 2.539312 2.922802 4.129401 19 O 4.844360 4.560717 3.779874 3.230783 3.649587 6 7 8 9 10 6 C 0.000000 7 H 4.857119 0.000000 8 H 2.171524 4.792611 0.000000 9 H 3.421305 2.499480 2.493380 0.000000 10 C 4.234891 1.087780 4.635557 2.717883 0.000000 11 C 3.731641 3.883816 5.330881 4.631907 2.814136 12 H 2.144295 5.548996 4.306615 4.990698 4.616113 13 H 1.090284 5.922655 2.471034 4.304677 5.323402 14 H 4.594822 3.719515 6.004475 4.928495 2.674536 15 H 4.924104 1.825605 5.558630 3.699891 1.090121 16 H 4.050149 4.965371 5.920527 5.564958 3.898885 17 S 4.646444 3.666441 5.839903 4.852260 2.944019 18 O 4.799153 2.256352 5.483556 3.912713 1.801772 19 O 4.429397 4.659562 5.716081 5.275894 4.004214 11 12 13 14 15 11 C 0.000000 12 H 2.699613 0.000000 13 H 4.621826 2.489162 0.000000 14 H 1.086544 3.675859 5.537882 0.000000 15 H 2.690215 4.922322 6.005659 2.135923 0.000000 16 H 1.085403 2.445557 4.757922 1.787422 3.726266 17 S 2.159578 4.053375 5.525037 2.546704 3.096074 18 O 2.740856 4.778103 5.808460 2.780185 2.132440 19 O 2.914184 3.812659 5.102764 3.650766 4.374339 16 17 18 19 16 H 0.000000 17 S 2.691900 0.000000 18 O 3.648942 1.528487 0.000000 19 O 3.097980 1.437528 2.676749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087247 0.8305196 0.7001970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1289998753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216101530382E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565346 -0.002679966 0.001740384 2 6 0.003719688 0.000676665 0.003668680 3 6 -0.001072171 -0.007000529 -0.004798455 4 6 -0.003542880 -0.000574613 -0.006244757 5 6 0.001691118 0.002323575 0.002581003 6 6 -0.002195477 0.002712645 -0.000951450 7 1 0.001816958 -0.001149475 -0.001548118 8 1 0.000096696 0.000179085 0.000022526 9 1 0.000227737 -0.000050079 0.000143599 10 6 0.034244091 -0.015904358 -0.019918022 11 6 0.018870033 0.001079809 -0.019438771 12 1 0.000022768 0.000102363 0.000011796 13 1 0.000108021 -0.000029451 -0.000008332 14 1 -0.000925176 -0.000530607 0.000801565 15 1 -0.001654360 0.000895033 0.000844204 16 1 0.000494769 0.000007022 -0.000986877 17 16 -0.012587738 -0.006023534 0.025576448 18 8 -0.034837435 0.024270701 0.017559311 19 8 -0.003911297 0.001695715 0.000945265 ------------------------------------------------------------------- Cartesian Forces: Max 0.034837435 RMS 0.010036951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005448 at pt 28 Maximum DWI gradient std dev = 0.003863199 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.86002 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821283 0.149291 -0.738969 2 6 0 -1.958350 1.183638 -0.464796 3 6 0 -0.804616 0.971885 0.353141 4 6 0 -0.544156 -0.323411 0.871183 5 6 0 -1.462128 -1.381897 0.571517 6 6 0 -2.564805 -1.149618 -0.213825 7 1 0 0.150765 2.876055 -0.128876 8 1 0 -3.699934 0.299992 -1.362124 9 1 0 -2.136128 2.178494 -0.872000 10 6 0 0.239791 1.958739 0.451226 11 6 0 0.728912 -0.608099 1.467266 12 1 0 -1.254632 -2.376992 0.961916 13 1 0 -3.257676 -1.956459 -0.453705 14 1 0 1.161813 0.116285 2.153063 15 1 0 0.781548 2.085242 1.390291 16 1 0 0.905619 -1.619029 1.822960 17 16 0 1.996530 -0.274798 -0.221619 18 8 0 1.602304 1.210037 -0.367013 19 8 0 1.762050 -1.362374 -1.134357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374663 0.000000 3 C 2.436455 1.430023 0.000000 4 C 2.828665 2.460891 1.419154 0.000000 5 C 2.430887 2.811077 2.453630 1.432782 0.000000 6 C 1.424332 2.423811 2.814337 2.437803 1.373540 7 H 4.079280 2.724974 2.184252 3.423393 4.606748 8 H 1.087686 2.149219 3.431682 3.916022 3.402277 9 H 2.145879 1.089567 2.174811 3.439853 3.900564 10 C 3.749779 2.504337 1.440239 2.449315 3.751113 11 C 4.247940 3.763584 2.467657 1.434247 2.490339 12 H 3.424837 3.899848 3.433380 2.174902 1.088890 13 H 2.169332 3.398321 3.904319 3.432981 2.145971 14 H 4.922397 4.210445 2.799752 2.178734 3.410412 15 H 4.611079 3.429472 2.197990 2.797959 4.210169 16 H 4.855949 4.614228 3.434837 2.164799 2.688600 17 S 4.864034 4.222233 3.119453 2.766165 3.717129 18 O 4.564171 3.562094 2.523609 2.914084 4.121857 19 O 4.842355 4.557616 3.774810 3.228037 3.647699 6 7 8 9 10 6 C 0.000000 7 H 4.856705 0.000000 8 H 2.169903 4.794255 0.000000 9 H 3.419545 2.503738 2.492886 0.000000 10 C 4.239096 1.088997 4.643395 2.728409 0.000000 11 C 3.737363 3.875726 5.333362 4.630952 2.803610 12 H 2.146012 5.546122 4.306612 4.989262 4.614397 13 H 1.090231 5.922514 2.472325 4.304727 5.327284 14 H 4.592642 3.720993 6.002239 4.927487 2.672266 15 H 4.922965 1.825142 5.553970 3.693168 1.091488 16 H 4.051257 4.958352 5.919335 5.562034 3.889139 17 S 4.644475 3.652851 5.837880 4.849794 2.920195 18 O 4.791267 2.222451 5.471029 3.894713 1.756846 19 O 4.428805 4.644513 5.713896 5.272795 3.982604 11 12 13 14 15 11 C 0.000000 12 H 2.705329 0.000000 13 H 4.626131 2.488577 0.000000 14 H 1.087407 3.670758 5.533840 0.000000 15 H 2.694954 4.923521 6.004248 2.145510 0.000000 16 H 1.086151 2.445932 4.757109 1.784915 3.731517 17 S 2.137821 4.048460 5.521642 2.547315 3.105515 18 O 2.726355 4.774402 5.801174 2.782285 2.127849 19 O 2.899094 3.811060 5.100379 3.654291 4.384209 16 17 18 19 16 H 0.000000 17 S 2.679058 0.000000 18 O 3.644856 1.543143 0.000000 19 O 3.089510 1.439059 2.689170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146969 0.8329577 0.7013940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3826265063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272521206261E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.31D-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 -0.000643938 -0.002850295 0.002011849 2 6 0.003940787 0.000879099 0.004100808 3 6 -0.000643033 -0.007019424 -0.005771823 4 6 -0.003332382 -0.001341714 -0.006768275 5 6 0.001740719 0.002394391 0.002887736 6 6 -0.002503695 0.002905429 -0.000939426 7 1 0.001888396 -0.001209235 -0.001609015 8 1 0.000115494 0.000203682 0.000017907 9 1 0.000242129 -0.000045453 0.000156437 10 6 0.037740459 -0.018048446 -0.022231199 11 6 0.020347908 0.001076284 -0.021462654 12 1 0.000001434 0.000094374 0.000014453 13 1 0.000118517 -0.000038718 -0.000011677 14 1 -0.000948246 -0.000601808 0.000743882 15 1 -0.001821747 0.000990131 0.000730798 16 1 0.000598492 -0.000011654 -0.001149666 17 16 -0.013785771 -0.007033453 0.028816256 18 8 -0.038536290 0.027607934 0.019324317 19 8 -0.004519232 0.002048876 0.001139291 ------------------------------------------------------------------- Cartesian Forces: Max 0.038536290 RMS 0.011139362 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 = 0.000006604 at pt 28 Maximum DWI gradient std dev = 0.003244581 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.12578 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821625 0.147822 -0.737877 2 6 0 -1.956299 1.184137 -0.462622 3 6 0 -0.804814 0.968290 0.349972 4 6 0 -0.545777 -0.324257 0.867603 5 6 0 -1.461240 -1.380683 0.573050 6 6 0 -2.566144 -1.148104 -0.214284 7 1 0 0.162276 2.868586 -0.138729 8 1 0 -3.699190 0.301295 -1.362009 9 1 0 -2.134658 2.178262 -0.871025 10 6 0 0.259612 1.949129 0.439381 11 6 0 0.739539 -0.607599 1.455910 12 1 0 -1.254718 -2.376475 0.962028 13 1 0 -3.256963 -1.956724 -0.453777 14 1 0 1.156249 0.112661 2.157492 15 1 0 0.770648 2.091548 1.395090 16 1 0 0.909577 -1.619196 1.815523 17 16 0 1.993795 -0.276212 -0.215836 18 8 0 1.587069 1.221070 -0.359400 19 8 0 1.760213 -1.361504 -1.133880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377861 0.000000 3 C 2.433950 1.425769 0.000000 4 C 2.824873 2.456486 1.416234 0.000000 5 C 2.430124 2.809982 2.449149 1.428590 0.000000 6 C 1.420861 2.423412 2.810656 2.435382 1.376517 7 H 4.082303 2.725919 2.187514 3.421738 4.604207 8 H 1.087757 2.150809 3.428291 3.912352 3.403222 9 H 2.147635 1.089445 2.173328 3.436564 3.899351 10 C 3.758280 2.511790 1.450187 2.449553 3.750580 11 C 4.250324 3.762795 2.468107 1.441675 2.494100 12 H 3.423003 3.898692 3.429938 2.173272 1.088833 13 H 2.167798 3.399531 3.900609 3.429507 2.147281 14 H 4.920150 4.207257 2.800891 2.179817 3.404671 15 H 4.607824 3.422095 2.199104 2.801309 4.208737 16 H 4.854284 4.611059 3.432500 2.166443 2.687266 17 S 4.862160 4.218621 3.114664 2.761445 3.712070 18 O 4.553207 3.545064 2.507631 2.905617 4.114702 19 O 4.840261 4.554486 3.769499 3.224811 3.645783 6 7 8 9 10 6 C 0.000000 7 H 4.856313 0.000000 8 H 2.168369 4.795657 0.000000 9 H 3.417923 2.507730 2.492355 0.000000 10 C 4.243233 1.090453 4.651074 2.739014 0.000000 11 C 3.742891 3.867812 5.335643 4.629974 2.792941 12 H 2.147660 5.543483 4.306628 4.987986 4.612722 13 H 1.090163 5.922336 2.473681 4.304855 5.331015 14 H 4.590322 3.722329 5.999813 4.926326 2.669920 15 H 4.921342 1.823871 5.548519 3.685594 1.093078 16 H 4.052490 4.951539 5.918254 5.559280 3.879325 17 S 4.642547 3.640077 5.835864 4.847457 2.896349 18 O 4.783641 2.189302 5.458549 3.876755 1.711801 19 O 4.428155 4.630053 5.711570 5.269636 3.960713 11 12 13 14 15 11 C 0.000000 12 H 2.711071 0.000000 13 H 4.630235 2.487907 0.000000 14 H 1.088411 3.665746 5.529694 0.000000 15 H 2.700012 4.924721 6.002372 2.155444 0.000000 16 H 1.086997 2.446650 4.756438 1.782448 3.737069 17 S 2.116060 4.043675 5.518260 2.546643 3.114074 18 O 2.712506 4.771190 5.794129 2.783688 2.121913 19 O 2.883949 3.809567 5.097929 3.656646 4.393006 16 17 18 19 16 H 0.000000 17 S 2.665625 0.000000 18 O 3.640933 1.558168 0.000000 19 O 3.080416 1.440564 2.701756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206355 0.8354045 0.7025570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6427326504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333205502536E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680344 -0.002773660 0.002238305 2 6 0.003960185 0.001042268 0.004314137 3 6 0.000113298 -0.006651614 -0.006609901 4 6 -0.002704108 -0.002132606 -0.007042655 5 6 0.001647785 0.002284839 0.003049872 6 6 -0.002686922 0.002923720 -0.000798163 7 1 0.001856552 -0.001209992 -0.001601829 8 1 0.000127782 0.000224250 0.000020235 9 1 0.000244910 -0.000034262 0.000168240 10 6 0.039120782 -0.019355593 -0.023486937 11 6 0.020886432 0.000945152 -0.022743037 12 1 -0.000029405 0.000078715 0.000023646 13 1 0.000118005 -0.000043425 -0.000009363 14 1 -0.000895600 -0.000653086 0.000604786 15 1 -0.001876915 0.001011890 0.000525010 16 1 0.000706253 -0.000039686 -0.001300184 17 16 -0.014629805 -0.007600324 0.031251341 18 8 -0.040246822 0.029451224 0.020029583 19 8 -0.005032066 0.002532191 0.001366914 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246822 RMS 0.011719951 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 = 0.000007102 at pt 19 Maximum DWI gradient std dev = 0.002859391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.39154 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821968 0.146482 -0.736705 2 6 0 -1.954328 1.184692 -0.460442 3 6 0 -0.804564 0.965032 0.346493 4 6 0 -0.546958 -0.325474 0.864015 5 6 0 -1.460449 -1.379590 0.574595 6 6 0 -2.567514 -1.146653 -0.214632 7 1 0 0.173044 2.861432 -0.148123 8 1 0 -3.698417 0.302680 -1.361861 9 1 0 -2.133232 2.178116 -0.869996 10 6 0 0.279148 1.939314 0.427450 11 6 0 0.749992 -0.607205 1.444336 12 1 0 -1.255006 -2.376078 0.962215 13 1 0 -3.256302 -1.956990 -0.453814 14 1 0 1.151301 0.108849 2.160795 15 1 0 0.759913 2.097648 1.398307 16 1 0 0.914081 -1.619553 1.807402 17 16 0 1.990993 -0.277660 -0.209796 18 8 0 1.571919 1.232257 -0.351900 19 8 0 1.758241 -1.360448 -1.133322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380942 0.000000 3 C 2.431720 1.421743 0.000000 4 C 2.821475 2.452648 1.414072 0.000000 5 C 2.429432 2.809050 2.445296 1.424567 0.000000 6 C 1.417570 2.423136 2.807502 2.433199 1.379395 7 H 4.085031 2.726667 2.190136 3.420410 4.601836 8 H 1.087833 2.152289 3.425138 3.909066 3.404173 9 H 2.149340 1.089327 2.171814 3.433807 3.898302 10 C 3.766487 2.519171 1.459524 2.449961 3.750064 11 C 4.252515 3.761971 2.468569 1.448525 2.497815 12 H 3.421259 3.897704 3.427103 2.171624 1.088781 13 H 2.166395 3.400786 3.897399 3.426231 2.148511 14 H 4.917702 4.203957 2.801812 2.180449 3.398930 15 H 4.603824 3.414022 2.199255 2.804443 4.207101 16 H 4.852775 4.608110 3.430464 2.167776 2.686222 17 S 4.860260 4.215076 3.109483 2.756185 3.707017 18 O 4.542380 3.528238 2.491351 2.897346 4.107967 19 O 4.838022 4.551228 3.763732 3.220942 3.643804 6 7 8 9 10 6 C 0.000000 7 H 4.855906 0.000000 8 H 2.166943 4.796727 0.000000 9 H 3.416459 2.511361 2.491786 0.000000 10 C 4.247228 1.092174 4.658458 2.749541 0.000000 11 C 3.748203 3.860083 5.337694 4.628945 2.782177 12 H 2.149217 5.541092 4.306661 4.986880 4.611097 13 H 1.090084 5.922081 2.475100 4.305066 5.334530 14 H 4.587867 3.723547 5.997203 4.925010 2.667534 15 H 4.919231 1.821874 5.542305 3.677223 1.094882 16 H 4.053857 4.944942 5.917292 5.556697 3.869489 17 S 4.640599 3.628036 5.833819 4.845198 2.872538 18 O 4.776291 2.156986 5.446152 3.858914 1.666905 19 O 4.427398 4.616031 5.709057 5.266341 3.938548 11 12 13 14 15 11 C 0.000000 12 H 2.716868 0.000000 13 H 4.634143 2.487158 0.000000 14 H 1.089539 3.660843 5.525471 0.000000 15 H 2.705263 4.925881 6.000035 2.165617 0.000000 16 H 1.087930 2.447776 4.755949 1.780038 3.742822 17 S 2.094000 4.038995 5.514871 2.544440 3.121481 18 O 2.699194 4.768489 5.787347 2.784350 2.114587 19 O 2.868495 3.808206 5.095412 3.657652 4.400481 16 17 18 19 16 H 0.000000 17 S 2.651322 0.000000 18 O 3.637054 1.573426 0.000000 19 O 3.070440 1.442048 2.714306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266381 0.8378881 0.7037002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9129563827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395205516538E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677397 -0.002479082 0.002420862 2 6 0.003813981 0.001149982 0.004317512 3 6 0.001072973 -0.006076288 -0.007266237 4 6 -0.001776893 -0.002835841 -0.007146535 5 6 0.001439103 0.002022845 0.003072718 6 6 -0.002747215 0.002796311 -0.000542071 7 1 0.001721571 -0.001149645 -0.001534746 8 1 0.000132005 0.000240264 0.000031295 9 1 0.000236923 -0.000017953 0.000181081 10 6 0.038233100 -0.019588313 -0.023554449 11 6 0.020607978 0.000687679 -0.023303768 12 1 -0.000066804 0.000058220 0.000040239 13 1 0.000105720 -0.000041981 -0.000000391 14 1 -0.000782598 -0.000684817 0.000413797 15 1 -0.001825037 0.000967346 0.000272256 16 1 0.000806184 -0.000076285 -0.001426558 17 16 -0.015096213 -0.007742601 0.032862467 18 8 -0.039747025 0.029639941 0.019544651 19 8 -0.005450355 0.003130216 0.001617880 ------------------------------------------------------------------- Cartesian Forces: Max 0.039747025 RMS 0.011746788 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= -0.0023852854 Current lowest Hessian eigenvalue = 0.0002661214 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002621224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65729 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822309 0.145305 -0.735417 2 6 0 -1.952416 1.185301 -0.458251 3 6 0 -0.803784 0.962015 0.342629 4 6 0 -0.547635 -0.327059 0.860307 5 6 0 -1.459768 -1.378634 0.576161 6 6 0 -2.568924 -1.145258 -0.214830 7 1 0 0.182983 2.854616 -0.157186 8 1 0 -3.697627 0.304188 -1.361612 9 1 0 -2.131843 2.178077 -0.868850 10 6 0 0.298191 1.929410 0.415469 11 6 0 0.760408 -0.606961 1.432326 12 1 0 -1.255542 -2.375804 0.962534 13 1 0 -3.255732 -1.957229 -0.453772 14 1 0 1.147039 0.104774 2.162915 15 1 0 0.749431 2.103479 1.399958 16 1 0 0.919272 -1.620168 1.798371 17 16 0 1.988063 -0.279141 -0.203353 18 8 0 1.556975 1.243507 -0.344615 19 8 0 1.756067 -1.359113 -1.132649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383881 0.000000 3 C 2.429741 1.417963 0.000000 4 C 2.818441 2.449334 1.412556 0.000000 5 C 2.428816 2.808287 2.442026 1.420751 0.000000 6 C 1.414485 2.422982 2.804831 2.431251 1.382158 7 H 4.087358 2.727119 2.192137 3.419379 4.599656 8 H 1.087909 2.153645 3.422207 3.906130 3.405124 9 H 2.150978 1.089215 2.170306 3.431531 3.897426 10 C 3.774267 2.526325 1.468165 2.450501 3.749586 11 C 4.254512 3.761103 2.468972 1.454829 2.501535 12 H 3.419618 3.896887 3.424821 2.170008 1.088733 13 H 2.165140 3.402081 3.894649 3.423163 2.149656 14 H 4.915049 4.200556 2.802502 2.180640 3.393189 15 H 4.599087 3.405285 2.198491 2.807333 4.205272 16 H 4.851434 4.605387 3.428670 2.168850 2.685511 17 S 4.858285 4.211524 3.103704 2.750169 3.701900 18 O 4.531766 3.511712 2.474818 2.889273 4.101730 19 O 4.835556 4.547714 3.757249 3.216217 3.641704 6 7 8 9 10 6 C 0.000000 7 H 4.855441 0.000000 8 H 2.165634 4.797339 0.000000 9 H 3.415163 2.514476 2.491175 0.000000 10 C 4.251025 1.094172 4.665397 2.759779 0.000000 11 C 3.753310 3.852594 5.339509 4.627846 2.771429 12 H 2.150675 5.538991 4.306714 4.985950 4.609581 13 H 1.089998 5.921704 2.476580 4.305365 5.337782 14 H 4.585263 3.724769 5.994402 4.923541 2.665222 15 H 4.916637 1.819277 5.535345 3.668078 1.096875 16 H 4.055371 4.938625 5.916451 5.554281 3.859749 17 S 4.638580 3.616749 5.831716 4.842978 2.848913 18 O 4.769286 2.125713 5.433916 3.841305 1.622568 19 O 4.426474 4.602351 5.706293 5.262808 3.916179 11 12 13 14 15 11 C 0.000000 12 H 2.722786 0.000000 13 H 4.637884 2.486340 0.000000 14 H 1.090785 3.656033 5.521169 0.000000 15 H 2.710656 4.926990 5.997249 2.176010 0.000000 16 H 1.088951 2.449373 4.755672 1.777693 3.748750 17 S 2.071243 4.034385 5.511450 2.540460 3.127570 18 O 2.686311 4.766372 5.780897 2.784325 2.105995 19 O 2.852396 3.806999 5.092813 3.657133 4.406468 16 17 18 19 16 H 0.000000 17 S 2.635823 0.000000 18 O 3.633137 1.588788 0.000000 19 O 3.059290 1.443521 2.726585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328058 0.8404379 0.7048334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1962257953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455494419249E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643021 -0.002013720 0.002562741 2 6 0.003539856 0.001191391 0.004130809 3 6 0.002084449 -0.005447551 -0.007711376 4 6 -0.000676918 -0.003383407 -0.007154109 5 6 0.001150618 0.001644516 0.002969466 6 6 -0.002697367 0.002560996 -0.000191938 7 1 0.001488736 -0.001028117 -0.001416267 8 1 0.000126962 0.000251217 0.000052154 9 1 0.000219189 0.000001902 0.000196563 10 6 0.035037647 -0.018549709 -0.022352852 11 6 0.019644347 0.000310355 -0.023172981 12 1 -0.000107458 0.000035741 0.000064428 13 1 0.000081462 -0.000033172 0.000016201 14 1 -0.000628578 -0.000700214 0.000200908 15 1 -0.001683253 0.000871664 0.000019708 16 1 0.000885710 -0.000120661 -0.001517913 17 16 -0.015126956 -0.007526455 0.033642694 18 8 -0.036911940 0.028122215 0.017786504 19 8 -0.005783487 0.003813010 0.001875258 ------------------------------------------------------------------- Cartesian Forces: Max 0.036911940 RMS 0.011216619 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002561484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92303 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822653 0.144329 -0.733953 2 6 0 -1.950529 1.185963 -0.456032 3 6 0 -0.802387 0.959099 0.338256 4 6 0 -0.547723 -0.329039 0.856302 5 6 0 -1.459207 -1.377834 0.577767 6 6 0 -2.570397 -1.143902 -0.214827 7 1 0 0.191908 2.848212 -0.166050 8 1 0 -3.696842 0.305877 -1.361170 9 1 0 -2.130484 2.178172 -0.867491 10 6 0 0.316421 1.919632 0.403514 11 6 0 0.770985 -0.606938 1.419572 12 1 0 -1.256394 -2.375655 0.963066 13 1 0 -3.255316 -1.957401 -0.453586 14 1 0 1.143527 0.100288 2.163784 15 1 0 0.739209 2.109040 1.400104 16 1 0 0.925327 -1.621148 1.788111 17 16 0 1.984934 -0.280669 -0.196294 18 8 0 1.542456 1.254714 -0.337724 19 8 0 1.753587 -1.357367 -1.131814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386666 0.000000 3 C 2.427954 1.414423 0.000000 4 C 2.815723 2.446491 1.411568 0.000000 5 C 2.428287 2.807702 2.439269 1.417164 0.000000 6 C 1.411617 2.422950 2.802565 2.429512 1.384801 7 H 4.089142 2.727123 2.193558 3.418652 4.597707 8 H 1.087982 2.154863 3.419448 3.903493 3.406079 9 H 2.152545 1.089111 2.168827 3.429680 3.896738 10 C 3.781444 2.533012 1.476012 2.451180 3.749199 11 C 4.256326 3.760189 2.469254 1.460648 2.505329 12 H 3.418093 3.896252 3.423024 2.168467 1.088685 13 H 2.164040 3.403411 3.892280 3.420296 2.150720 14 H 4.912169 4.197059 2.802978 2.180403 3.387406 15 H 4.593600 3.395881 2.196908 2.810008 4.203280 16 H 4.850265 4.602890 3.427061 2.169721 2.685169 17 S 4.856192 4.207890 3.097083 2.743109 3.696626 18 O 4.521519 3.495664 2.458175 2.881461 4.096146 19 O 4.832739 4.543752 3.749683 3.210310 3.639386 6 7 8 9 10 6 C 0.000000 7 H 4.854862 0.000000 8 H 2.164449 4.797308 0.000000 9 H 3.414040 2.516839 2.490519 0.000000 10 C 4.254562 1.096434 4.671680 2.769411 0.000000 11 C 3.758247 3.845464 5.341090 4.626664 2.760898 12 H 2.152034 5.537262 4.306794 4.985210 4.608289 13 H 1.089908 5.921144 2.478120 4.305755 5.340721 14 H 4.582469 3.726230 5.991389 4.921928 2.663206 15 H 4.913565 1.816247 5.527620 3.658129 1.099008 16 H 4.057044 4.932731 5.915729 5.552030 3.850325 17 S 4.636437 3.606349 5.829541 4.840772 2.825779 18 O 4.762774 2.095875 5.421990 3.824123 1.579466 19 O 4.425299 4.588948 5.703172 5.258890 3.893764 11 12 13 14 15 11 C 0.000000 12 H 2.728923 0.000000 13 H 4.641505 2.485464 0.000000 14 H 1.092158 3.651252 5.516750 0.000000 15 H 2.716234 4.928075 5.994025 2.186724 0.000000 16 H 1.090076 2.451507 4.755633 1.775412 3.754929 17 S 2.047229 4.029800 5.507981 2.534376 3.132255 18 O 2.673762 4.764997 5.774922 2.783772 2.096455 19 O 2.835175 3.805972 5.090103 3.654846 4.410844 16 17 18 19 16 H 0.000000 17 S 2.618686 0.000000 18 O 3.629133 1.604116 0.000000 19 O 3.046565 1.444991 2.738270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392561 0.8430885 0.7059616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4948797566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511105358814E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589161 -0.001429647 0.002664652 2 6 0.003162843 0.001156954 0.003770574 3 6 0.002994772 -0.004867192 -0.007918272 4 6 0.000485096 -0.003746210 -0.007118760 5 6 0.000818892 0.001184517 0.002750870 6 6 -0.002553173 0.002254193 0.000232050 7 1 0.001168883 -0.000848776 -0.001253901 8 1 0.000111128 0.000256267 0.000083583 9 1 0.000192319 0.000023803 0.000215623 10 6 0.029601414 -0.016116025 -0.019859311 11 6 0.018085492 -0.000179453 -0.022343335 12 1 -0.000147981 0.000013779 0.000095883 13 1 0.000044956 -0.000016029 0.000041941 14 1 -0.000453383 -0.000703914 -0.000006791 15 1 -0.001473649 0.000743403 -0.000191463 16 1 0.000931623 -0.000172478 -0.001563522 17 16 -0.014617351 -0.007028337 0.033552113 18 8 -0.031719503 0.024934281 0.014733529 19 8 -0.006043217 0.004540867 0.002114535 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552113 RMS 0.010156117 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 = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002789933 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18872 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823013 0.143606 -0.732214 2 6 0 -1.948634 1.186674 -0.453765 3 6 0 -0.800254 0.956095 0.333171 4 6 0 -0.547074 -0.331500 0.851718 5 6 0 -1.458780 -1.377229 0.579438 6 6 0 -2.571974 -1.142553 -0.214529 7 1 0 0.199460 2.842386 -0.174849 8 1 0 -3.696112 0.307836 -1.360376 9 1 0 -2.129160 2.178453 -0.865763 10 6 0 0.333275 1.910371 0.391736 11 6 0 0.781986 -0.607263 1.405647 12 1 0 -1.257675 -2.375643 0.963948 13 1 0 -3.255168 -1.957429 -0.453127 14 1 0 1.140842 0.095120 2.163290 15 1 0 0.729187 2.114396 1.398826 16 1 0 0.932480 -1.622696 1.776141 17 16 0 1.981531 -0.282280 -0.188295 18 8 0 1.528769 1.265716 -0.331550 19 8 0 1.750618 -1.355002 -1.130747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389268 0.000000 3 C 2.426260 1.411103 0.000000 4 C 2.813266 2.444076 1.410989 0.000000 5 C 2.427860 2.807323 2.436945 1.413822 0.000000 6 C 1.408980 2.423032 2.800587 2.427943 1.387320 7 H 4.090161 2.726442 2.194449 3.418290 4.596070 8 H 1.088053 2.155918 3.416773 3.901096 3.407048 9 H 2.154036 1.089016 2.167393 3.428206 3.896266 10 C 3.787727 2.538841 1.482889 2.452057 3.749001 11 C 4.257966 3.759242 2.469367 1.466043 2.509282 12 H 3.416704 3.895823 3.421636 2.167042 1.088633 13 H 2.163098 3.404764 3.890178 3.417607 2.151705 14 H 4.909017 4.193486 2.803296 2.179745 3.381484 15 H 4.587317 3.385777 2.194646 2.812575 4.201195 16 H 4.849268 4.600636 3.425593 2.170444 2.685233 17 S 4.853955 4.204105 3.089308 2.734574 3.691080 18 O 4.511947 3.480447 2.441734 2.874081 4.091516 19 O 4.829364 4.539039 3.740477 3.202672 3.636682 6 7 8 9 10 6 C 0.000000 7 H 4.854087 0.000000 8 H 2.163395 4.796343 0.000000 9 H 3.413103 2.518062 2.489818 0.000000 10 C 4.257743 1.098898 4.676962 2.777905 0.000000 11 C 3.763051 3.838930 5.342438 4.625395 2.750970 12 H 2.153300 5.536058 4.306915 4.984688 4.607436 13 H 1.089819 5.920314 2.479709 4.306237 5.343275 14 H 4.579395 3.728346 5.988121 4.920198 2.661899 15 H 4.910020 1.813018 5.519070 3.647275 1.101183 16 H 4.058879 4.927538 5.915112 5.549957 3.841638 17 S 4.634131 3.597151 5.827319 4.838590 2.803730 18 O 4.757052 2.068213 5.410674 3.807744 1.538808 19 O 4.423730 4.575794 5.699528 5.254350 3.871624 11 12 13 14 15 11 C 0.000000 12 H 2.735412 0.000000 13 H 4.645061 2.484549 0.000000 14 H 1.093684 3.646365 5.512123 0.000000 15 H 2.722180 4.929218 5.990374 2.198031 0.000000 16 H 1.091337 2.454255 4.755847 1.773187 3.761588 17 S 2.021181 4.025207 5.504478 2.525696 3.135502 18 O 2.661501 4.764670 5.769705 2.782986 2.086574 19 O 2.816142 3.805165 5.087236 3.650392 4.413477 16 17 18 19 16 H 0.000000 17 S 2.599274 0.000000 18 O 3.625030 1.619200 0.000000 19 O 3.031667 1.446468 2.748835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461331 0.8458810 0.7070813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8100606562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559365842382E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534750 -0.000784028 0.002720898 2 6 0.002691379 0.001036933 0.003244675 3 6 0.003657612 -0.004379305 -0.007848624 4 6 0.001607468 -0.003919656 -0.007067837 5 6 0.000480914 0.000673983 0.002419576 6 6 -0.002331908 0.001908067 0.000710773 7 1 0.000783125 -0.000622313 -0.001055213 8 1 0.000082008 0.000253728 0.000126226 9 1 0.000156148 0.000046134 0.000237928 10 6 0.022230010 -0.012331187 -0.016188519 11 6 0.015957716 -0.000776111 -0.020738727 12 1 -0.000184633 -0.000005567 0.000133299 13 1 -0.000004525 0.000010168 0.000079505 14 1 -0.000277826 -0.000700767 -0.000182697 15 1 -0.001219001 0.000602434 -0.000330673 16 1 0.000928230 -0.000231985 -0.001550221 17 16 -0.013402910 -0.006307807 0.032476532 18 8 -0.024381223 0.020266574 0.010514395 19 8 -0.006237834 0.005260703 0.002298703 ------------------------------------------------------------------- Cartesian Forces: Max 0.032476532 RMS 0.008654126 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003424025 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.45428 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823426 0.143230 -0.730041 2 6 0 -1.946710 1.187419 -0.451451 3 6 0 -0.797223 0.952746 0.327067 4 6 0 -0.545424 -0.334612 0.846098 5 6 0 -1.458513 -1.376900 0.581191 6 6 0 -2.573725 -1.141168 -0.213762 7 1 0 0.204968 2.837464 -0.183698 8 1 0 -3.695569 0.310187 -1.358931 9 1 0 -2.127913 2.179003 -0.863407 10 6 0 0.347717 1.902361 0.380452 11 6 0 0.793658 -0.608184 1.390059 12 1 0 -1.259569 -2.375796 0.965411 13 1 0 -3.255523 -1.957168 -0.452126 14 1 0 1.139094 0.088784 2.161294 15 1 0 0.719288 2.119689 1.396213 16 1 0 0.940977 -1.625189 1.761797 17 16 0 1.977821 -0.284026 -0.178892 18 8 0 1.516714 1.276197 -0.326686 19 8 0 1.746845 -1.351666 -1.129349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391608 0.000000 3 C 2.424519 1.408006 0.000000 4 C 2.811021 2.442092 1.410704 0.000000 5 C 2.427573 2.807208 2.434981 1.410770 0.000000 6 C 1.406618 2.423213 2.798737 2.426488 1.389682 7 H 4.090056 2.724713 2.194865 3.418425 4.594898 8 H 1.088122 2.156748 3.414071 3.898888 3.408042 9 H 2.155434 1.088936 2.166026 3.427089 3.896075 10 C 3.792609 2.543147 1.488458 2.453278 3.749175 11 C 4.259430 3.758320 2.469283 1.471012 2.513457 12 H 3.415508 3.895659 3.420590 2.165796 1.088576 13 H 2.162318 3.406086 3.888185 3.415071 2.152603 14 H 4.905543 4.189944 2.803595 2.178671 3.375281 15 H 4.580193 3.374986 2.191948 2.815264 4.199191 16 H 4.848432 4.598692 3.424257 2.171056 2.685709 17 S 4.851626 4.200164 3.080011 2.723954 3.685171 18 O 4.503679 3.466808 2.426174 2.867497 4.088415 19 O 4.825094 4.533084 3.728773 3.192379 3.633305 6 7 8 9 10 6 C 0.000000 7 H 4.852994 0.000000 8 H 2.162493 4.794006 0.000000 9 H 3.412378 2.517520 2.489089 0.000000 10 C 4.260397 1.101390 4.680666 2.784324 0.000000 11 C 3.767703 3.833504 5.343548 4.624078 2.742445 12 H 2.154474 5.535648 4.307106 4.984455 4.607404 13 H 1.089735 5.919084 2.481297 4.306805 5.345324 14 H 4.575883 3.731866 5.984561 4.918452 2.662093 15 H 4.906031 1.809930 5.509635 3.635375 1.103208 16 H 4.060818 4.923610 5.914573 5.548122 3.834538 17 S 4.631682 3.589809 5.825198 4.836540 2.783952 18 O 4.752694 2.044182 5.400611 3.792945 1.502890 19 O 4.421531 4.562943 5.695115 5.248818 3.850421 11 12 13 14 15 11 C 0.000000 12 H 2.742357 0.000000 13 H 4.648577 2.483644 0.000000 14 H 1.095397 3.641137 5.507136 0.000000 15 H 2.728893 4.930603 5.986338 2.210466 0.000000 16 H 1.092791 2.457650 4.756288 1.771031 3.769205 17 S 1.992217 4.020650 5.501086 2.513747 3.137309 18 O 2.649701 4.765954 5.765816 2.782552 2.077438 19 O 2.794414 3.804653 5.084186 3.643156 4.414141 16 17 18 19 16 H 0.000000 17 S 2.576827 0.000000 18 O 3.620950 1.633633 0.000000 19 O 3.013796 1.447954 2.757334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535833 0.8488446 0.7081668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1385852628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598431346281E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512917 -0.000153933 0.002716270 2 6 0.002125777 0.000825077 0.002560818 3 6 0.003939589 -0.003966287 -0.007449564 4 6 0.002564222 -0.003908163 -0.006993985 5 6 0.000180644 0.000147405 0.001969732 6 6 -0.002059614 0.001553468 0.001217538 7 1 0.000376206 -0.000376183 -0.000833558 8 1 0.000035928 0.000240554 0.000179901 9 1 0.000110230 0.000066054 0.000260304 10 6 0.013823965 -0.007636236 -0.011795836 11 6 0.013233938 -0.001470219 -0.018195288 12 1 -0.000212261 -0.000020517 0.000172445 13 1 -0.000067730 0.000045013 0.000132876 14 1 -0.000128758 -0.000695181 -0.000295241 15 1 -0.000942299 0.000469641 -0.000384135 16 1 0.000855056 -0.000299295 -0.001459534 17 16 -0.011259403 -0.005383206 0.030197046 18 8 -0.015698843 0.014670203 0.005632623 19 8 -0.006363732 0.005891806 0.002367588 ------------------------------------------------------------------- Cartesian Forces: Max 0.030197046 RMS 0.006925420 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 = 0.000005850 at pt 33 Maximum DWI gradient std dev = 0.004439172 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 = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 3.71948 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823988 0.143338 -0.727228 2 6 0 -1.944820 1.188133 -0.449197 3 6 0 -0.793171 0.948779 0.319647 4 6 0 -0.542410 -0.338601 0.838822 5 6 0 -1.458437 -1.377009 0.582956 6 6 0 -2.575741 -1.139709 -0.212227 7 1 0 0.207398 2.833983 -0.192594 8 1 0 -3.695557 0.313030 -1.356300 9 1 0 -2.126903 2.179934 -0.860076 10 6 0 0.358115 1.896779 0.370207 11 6 0 0.805860 -0.610163 1.372770 12 1 0 -1.262310 -2.376157 0.967783 13 1 0 -3.256861 -1.956350 -0.450015 14 1 0 1.138292 0.080543 2.157901 15 1 0 0.709620 2.125113 1.392366 16 1 0 0.950679 -1.629290 1.744623 17 16 0 1.973998 -0.285914 -0.167690 18 8 0 1.507680 1.285559 -0.324051 19 8 0 1.741813 -1.346853 -1.127532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393497 0.000000 3 C 2.422582 1.405243 0.000000 4 C 2.808982 2.440627 1.410592 0.000000 5 C 2.427503 2.807465 2.433351 1.408142 0.000000 6 C 1.404657 2.423440 2.796824 2.425059 1.391760 7 H 4.088362 2.721527 2.194886 3.419257 4.594446 8 H 1.088190 2.157248 3.411278 3.896860 3.409054 9 H 2.156687 1.088874 2.164794 3.426353 3.896285 10 C 3.795353 2.545017 1.492221 2.455091 3.750042 11 C 4.260699 3.757615 2.469062 1.475357 2.517717 12 H 3.414639 3.895871 3.419849 2.164838 1.088510 13 H 2.161693 3.407231 3.886119 3.412691 2.153368 14 H 4.901794 4.186800 2.804204 2.177248 3.368666 15 H 4.572362 3.363828 2.189262 2.818488 4.197675 16 H 4.847718 4.597242 3.423157 2.171559 2.686439 17 S 4.849537 4.196331 3.069069 2.710747 3.679072 18 O 4.497840 3.456140 2.412816 2.862348 4.087759 19 O 4.819487 4.525213 3.713542 3.178174 3.628812 6 7 8 9 10 6 C 0.000000 7 H 4.851440 0.000000 8 H 2.161791 4.789830 0.000000 9 H 3.411919 2.514413 2.488422 0.000000 10 C 4.262277 1.103545 4.682024 2.787309 0.000000 11 C 3.771984 3.830230 5.344423 4.622915 2.736853 12 H 2.155534 5.536432 4.307410 4.984632 4.608781 13 H 1.089665 5.917317 2.482719 4.307412 5.346721 14 H 4.571713 3.738024 5.980782 4.917025 2.665191 15 H 4.901773 1.807435 5.499490 3.622481 1.104763 16 H 4.062584 4.922000 5.914037 5.546725 3.830577 17 S 4.629371 3.585422 5.823691 4.834997 2.768494 18 O 4.750658 2.026236 5.393053 3.781193 1.475494 19 O 4.418366 4.550597 5.689687 5.241824 3.831317 11 12 13 14 15 11 C 0.000000 12 H 2.749560 0.000000 13 H 4.651932 2.482866 0.000000 14 H 1.097276 3.635196 5.501593 0.000000 15 H 2.737038 4.932567 5.982113 2.224876 0.000000 16 H 1.094472 2.461425 4.756763 1.769046 3.778589 17 S 1.960281 4.016479 5.498359 2.498213 3.137750 18 O 2.639226 4.769679 5.764259 2.783630 2.070709 19 O 2.769518 3.804545 5.081068 3.632597 4.412466 16 17 18 19 16 H 0.000000 17 S 2.551231 0.000000 18 O 3.617458 1.646641 0.000000 19 O 2.992480 1.449413 2.762244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615891 0.8519140 0.7091360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4642404310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628167868695E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-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 -0.000576129 0.000339893 0.002631310 2 6 0.001497263 0.000536410 0.001769428 3 6 0.003767161 -0.003548726 -0.006699386 4 6 0.003155180 -0.003714858 -0.006829077 5 6 -0.000025791 -0.000337437 0.001402510 6 6 -0.001793517 0.001225175 0.001693716 7 1 0.000034911 -0.000166182 -0.000621939 8 1 -0.000029154 0.000213426 0.000240569 9 1 0.000056805 0.000077686 0.000272811 10 6 0.006332970 -0.003196318 -0.007734445 11 6 0.009947874 -0.002215966 -0.014568677 12 1 -0.000222870 -0.000029806 0.000201421 13 1 -0.000142110 0.000083894 0.000204396 14 1 -0.000044837 -0.000688529 -0.000305083 15 1 -0.000673194 0.000365429 -0.000366790 16 1 0.000692791 -0.000369891 -0.001273290 17 16 -0.008030040 -0.004221699 0.026488110 18 8 -0.007557681 0.009334250 0.001260667 19 8 -0.006389632 0.006313247 0.002233749 ------------------------------------------------------------------- Cartesian Forces: Max 0.026488110 RMS 0.005315892 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 = 0.000003886 at pt 33 Maximum DWI gradient std dev = 0.004971577 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.98403 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824924 0.143997 -0.723638 2 6 0 -1.943159 1.188663 -0.447289 3 6 0 -0.788248 0.944123 0.310952 4 6 0 -0.537928 -0.343545 0.829477 5 6 0 -1.458544 -1.377765 0.584459 6 6 0 -2.578135 -1.138182 -0.209588 7 1 0 0.206181 2.832255 -0.201528 8 1 0 -3.696738 0.316276 -1.351777 9 1 0 -2.126441 2.181252 -0.855622 10 6 0 0.363452 1.894483 0.361303 11 6 0 0.817388 -0.613814 1.355332 12 1 0 -1.265952 -2.376778 0.971208 13 1 0 -3.259915 -1.954650 -0.445887 14 1 0 1.137789 0.069680 2.154247 15 1 0 0.700657 2.130836 1.387361 16 1 0 0.960228 -1.635791 1.725486 17 16 0 1.970814 -0.287761 -0.154986 18 8 0 1.502891 1.293209 -0.324254 19 8 0 1.735128 -1.340131 -1.125384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394706 0.000000 3 C 2.420460 1.403050 0.000000 4 C 2.807172 2.439768 1.410538 0.000000 5 C 2.427730 2.808187 2.432133 1.406123 0.000000 6 C 1.403259 2.423614 2.794755 2.423542 1.393339 7 H 4.084963 2.716883 2.194668 3.420873 4.594928 8 H 1.088255 2.157359 3.408544 3.895038 3.410029 9 H 2.157708 1.088835 2.163826 3.426009 3.896989 10 C 3.795660 2.544102 1.494032 2.457730 3.751943 11 C 4.261787 3.757524 2.469001 1.478665 2.521455 12 H 3.414264 3.896552 3.419434 2.164289 1.088436 13 H 2.161177 3.407971 3.883919 3.410488 2.153913 14 H 4.898044 4.184776 2.805710 2.175728 3.361589 15 H 4.564379 3.353116 2.187185 2.822744 4.197271 16 H 4.846981 4.596537 3.422577 2.171912 2.686816 17 S 4.848596 4.193382 3.057296 2.695564 3.673607 18 O 4.495573 3.449830 2.403054 2.859196 4.090228 19 O 4.812287 4.514909 3.694361 3.159343 3.622778 6 7 8 9 10 6 C 0.000000 7 H 4.849418 0.000000 8 H 2.161323 4.783932 0.000000 9 H 3.411749 2.508540 2.487998 0.000000 10 C 4.263321 1.104957 4.680868 2.786165 0.000000 11 C 3.775383 3.830506 5.345170 4.622428 2.736001 12 H 2.156438 5.538638 4.307844 4.985317 4.612007 13 H 1.089624 5.915065 2.483659 4.307938 5.347538 14 H 4.566699 3.748252 5.977095 4.916630 2.672854 15 H 4.897673 1.805841 5.489315 3.609155 1.105606 16 H 4.063514 4.923963 5.913328 5.546122 3.831445 17 S 4.628081 3.584773 5.823944 4.834710 2.759049 18 O 4.751798 2.016230 5.389466 3.773994 1.459397 19 O 4.414035 4.538722 5.683318 5.233032 3.815030 11 12 13 14 15 11 C 0.000000 12 H 2.756066 0.000000 13 H 4.654742 2.482385 0.000000 14 H 1.099129 3.628045 5.495307 0.000000 15 H 2.747318 4.935516 5.978136 2.242223 0.000000 16 H 1.096291 2.464524 4.756694 1.767482 3.790671 17 S 1.928150 4.013597 5.497605 2.480776 3.137155 18 O 2.632045 4.776350 5.766082 2.788062 2.067565 19 O 2.742942 3.804841 5.078366 3.619441 4.408131 16 17 18 19 16 H 0.000000 17 S 2.524806 0.000000 18 O 3.615931 1.657428 0.000000 19 O 2.969064 1.450759 2.762285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697207 0.8548058 0.7098424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7536687363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650356947510E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763215 0.000574892 0.002475641 2 6 0.000919310 0.000227992 0.001014246 3 6 0.003245045 -0.003046757 -0.005731363 4 6 0.003167024 -0.003351483 -0.006425628 5 6 -0.000108419 -0.000694336 0.000764502 6 6 -0.001632964 0.000949221 0.002036815 7 1 -0.000145738 -0.000051388 -0.000474747 8 1 -0.000104501 0.000175236 0.000296880 9 1 0.000007003 0.000072430 0.000258967 10 6 0.001888677 -0.000469931 -0.005172943 11 6 0.006466015 -0.002866072 -0.010160944 12 1 -0.000208303 -0.000034120 0.000198879 13 1 -0.000215520 0.000115093 0.000284729 14 1 -0.000058511 -0.000675421 -0.000197013 15 1 -0.000452676 0.000296581 -0.000326933 16 1 0.000455728 -0.000424516 -0.001005757 17 16 -0.004048710 -0.002817536 0.021580968 18 8 -0.002165061 0.005590728 -0.001259312 19 8 -0.006245185 0.006429388 0.001843014 ------------------------------------------------------------------- Cartesian Forces: Max 0.021580968 RMS 0.004041667 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 = 0.000002030 at pt 33 Maximum DWI gradient std dev = 0.004022870 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24838 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826603 0.145053 -0.719216 2 6 0 -1.941892 1.188829 -0.446019 3 6 0 -0.782839 0.938984 0.301285 4 6 0 -0.532517 -0.349254 0.818275 5 6 0 -1.458777 -1.379269 0.585263 6 6 0 -2.581162 -1.136639 -0.205673 7 1 0 0.202480 2.831560 -0.211166 8 1 0 -3.699885 0.319709 -1.344755 9 1 0 -2.126738 2.182684 -0.850481 10 6 0 0.365193 1.894624 0.352906 11 6 0 0.826460 -0.619549 1.340521 12 1 0 -1.270152 -2.377726 0.975163 13 1 0 -3.265392 -1.951951 -0.438824 14 1 0 1.135878 0.055839 2.152637 15 1 0 0.692714 2.136965 1.381032 16 1 0 0.967348 -1.645131 1.706540 17 16 0 1.969373 -0.289175 -0.141808 18 8 0 1.501966 1.299307 -0.326631 19 8 0 1.726690 -1.331313 -1.123251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395284 0.000000 3 C 2.418413 1.401531 0.000000 4 C 2.805539 2.439359 1.410495 0.000000 5 C 2.428204 2.809283 2.431427 1.404701 0.000000 6 C 1.402392 2.423681 2.792701 2.421857 1.394344 7 H 4.080536 2.711467 2.194380 3.423090 4.596211 8 H 1.088313 2.157229 3.406187 3.893384 3.410874 9 H 2.158467 1.088809 2.163196 3.425930 3.898082 10 C 3.794470 2.541469 1.494620 2.461186 3.754894 11 C 4.262864 3.758421 2.469591 1.480749 2.523866 12 H 3.414363 3.897602 3.419379 2.164121 1.088355 13 H 2.160690 3.408254 3.881795 3.408452 2.154199 14 H 4.894564 4.184417 2.808723 2.174433 3.353868 15 H 4.556791 3.343385 2.185925 2.828280 4.198341 16 H 4.845938 4.596576 3.422798 2.172074 2.685894 17 S 4.850087 4.192258 3.046207 2.680452 3.670035 18 O 4.496992 3.447697 2.396757 2.857916 4.095403 19 O 4.803684 4.502027 3.671687 3.136555 3.615041 6 7 8 9 10 6 C 0.000000 7 H 4.847194 0.000000 8 H 2.161018 4.777330 0.000000 9 H 3.411771 2.501004 2.487926 0.000000 10 C 4.263985 1.105669 4.678383 2.782236 0.000000 11 C 3.777563 3.835002 5.346094 4.623243 2.740295 12 H 2.157178 5.541902 4.308338 4.986386 4.616766 13 H 1.089616 5.912693 2.483935 4.308271 5.348281 14 H 4.560703 3.763433 5.973775 4.918012 2.685911 15 H 4.894116 1.804961 5.479714 3.595976 1.105912 16 H 4.062886 4.929846 5.912196 5.546520 3.837288 17 S 4.629216 3.586880 5.827376 4.836365 2.754471 18 O 4.756090 2.012410 5.390311 3.771242 1.452042 19 O 4.408790 4.525994 5.676500 5.222210 3.799918 11 12 13 14 15 11 C 0.000000 12 H 2.760517 0.000000 13 H 4.656674 2.482262 0.000000 14 H 1.100645 3.619069 5.487992 0.000000 15 H 2.760055 4.939636 5.974756 2.263373 0.000000 16 H 1.098015 2.465362 4.755293 1.766551 3.806000 17 S 1.900709 4.013003 5.500528 2.465406 3.136089 18 O 2.630155 4.785382 5.771565 2.797679 2.067045 19 O 2.717939 3.805178 5.076860 3.606201 4.401078 16 17 18 19 16 H 0.000000 17 S 2.501812 0.000000 18 O 3.617916 1.666104 0.000000 19 O 2.946658 1.451956 2.757764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775012 0.8571261 0.7101688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9813417701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667175293210E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038712 0.000570595 0.002308362 2 6 0.000507019 -0.000045534 0.000430077 3 6 0.002619501 -0.002502379 -0.004795647 4 6 0.002638927 -0.002864455 -0.005654805 5 6 -0.000131935 -0.000873298 0.000147805 6 6 -0.001641329 0.000713442 0.002174663 7 1 -0.000168229 -0.000030374 -0.000412473 8 1 -0.000169982 0.000139001 0.000337182 9 1 -0.000023024 0.000048106 0.000209752 10 6 0.000372068 0.000369196 -0.004059611 11 6 0.003457813 -0.003194226 -0.005932580 12 1 -0.000169814 -0.000037647 0.000150989 13 1 -0.000269904 0.000128473 0.000348974 14 1 -0.000144911 -0.000645280 -0.000034137 15 1 -0.000305002 0.000245727 -0.000302300 16 1 0.000214013 -0.000433705 -0.000723008 17 16 -0.000293168 -0.001351175 0.016443042 18 8 0.000397680 0.003467039 -0.001913156 19 8 -0.005851011 0.006296495 0.001276869 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443042 RMS 0.003075186 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 = 0.000001039 at pt 33 Maximum DWI gradient std dev = 0.003711958 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.51290 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829434 0.146248 -0.713901 2 6 0 -1.941028 1.188455 -0.445547 3 6 0 -0.777309 0.933607 0.290911 4 6 0 -0.527144 -0.355360 0.806144 5 6 0 -1.459161 -1.381434 0.584977 6 6 0 -2.585230 -1.135182 -0.200568 7 1 0 0.198389 2.830516 -0.222620 8 1 0 -3.705501 0.323265 -1.334950 9 1 0 -2.127592 2.183706 -0.845707 10 6 0 0.365727 1.895420 0.343890 11 6 0 0.832030 -0.627116 1.330293 12 1 0 -1.274272 -2.379131 0.978370 13 1 0 -3.273617 -1.948475 -0.428537 14 1 0 1.130920 0.039431 2.154844 15 1 0 0.685657 2.143364 1.373167 16 1 0 0.970597 -1.656840 1.689680 17 16 0 1.970390 -0.289781 -0.129160 18 8 0 1.503852 1.304214 -0.329853 19 8 0 1.716823 -1.320383 -1.121575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.416775 1.400557 0.000000 4 C 2.804049 2.439091 1.410490 0.000000 5 C 2.428692 2.810428 2.431216 1.403709 0.000000 6 C 1.401859 2.423696 2.791060 2.420188 1.394902 7 H 4.076073 2.706135 2.194076 3.425575 4.597849 8 H 1.088361 2.157071 3.404445 3.891885 3.411475 9 H 2.158979 1.088787 2.162849 3.425916 3.899215 10 C 3.793097 2.538529 1.494799 2.465139 3.758472 11 C 4.264170 3.760287 2.471061 1.481870 2.524688 12 H 3.414653 3.898690 3.419621 2.164143 1.088275 13 H 2.160230 3.408286 3.880148 3.406694 2.154297 14 H 4.891371 4.185589 2.813385 2.173482 3.345423 15 H 4.549747 3.334523 2.185191 2.834788 4.200677 16 H 4.844436 4.597005 3.423762 2.172030 2.683270 17 S 4.854932 4.193385 3.036938 2.667728 3.669267 18 O 4.501750 3.448765 2.392989 2.858255 4.102324 19 O 4.794337 4.486776 3.646407 3.111713 3.605956 6 7 8 9 10 6 C 0.000000 7 H 4.845182 0.000000 8 H 2.160763 4.771157 0.000000 9 H 3.411840 2.493350 2.488050 0.000000 10 C 4.264872 1.106047 4.676010 2.777570 0.000000 11 C 3.778800 3.842949 5.347516 4.625479 2.748385 12 H 2.157757 5.545407 4.308744 4.987474 4.622116 13 H 1.089629 5.910667 2.483729 4.308401 5.349486 14 H 4.553839 3.783135 5.970778 4.921293 2.703659 15 H 4.891238 1.804479 5.470734 3.583212 1.106003 16 H 4.060673 4.938579 5.910591 5.547680 3.846501 17 S 4.633948 3.589565 5.834852 4.839942 2.752058 18 O 4.763188 2.011300 5.395353 3.771869 1.448717 19 O 4.403432 4.510402 5.669983 5.209057 3.783443 11 12 13 14 15 11 C 0.000000 12 H 2.762230 0.000000 13 H 4.657876 2.482384 0.000000 14 H 1.101591 3.608113 5.479559 0.000000 15 H 2.774675 4.944710 5.972029 2.288190 0.000000 16 H 1.099405 2.463149 4.752393 1.766186 3.823993 17 S 1.881399 4.014952 5.508221 2.455558 3.134920 18 O 2.633907 4.795462 5.780478 2.812913 2.067340 19 O 2.697246 3.804913 5.077331 3.595455 4.391422 16 17 18 19 16 H 0.000000 17 S 2.485280 0.000000 18 O 3.623633 1.672949 0.000000 19 O 2.928005 1.453040 2.749671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849055 0.8585499 0.7100711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1422916919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680298490846E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320128 0.000468407 0.002178831 2 6 0.000263222 -0.000275476 0.000022914 3 6 0.002051590 -0.002044249 -0.004024421 4 6 0.001890287 -0.002347312 -0.004599299 5 6 -0.000189787 -0.000899037 -0.000343712 6 6 -0.001764010 0.000505365 0.002129538 7 1 -0.000115567 -0.000057954 -0.000396218 8 1 -0.000211832 0.000115698 0.000358376 9 1 -0.000027175 0.000014319 0.000135250 10 6 0.000180882 0.000246291 -0.003582912 11 6 0.001431912 -0.003067761 -0.002885133 12 1 -0.000121786 -0.000045272 0.000072009 13 1 -0.000294109 0.000125601 0.000375021 14 1 -0.000227625 -0.000584687 0.000085787 15 1 -0.000218602 0.000198062 -0.000287564 16 1 0.000045192 -0.000386971 -0.000494897 17 16 0.002268656 -0.000187039 0.012179650 18 8 0.001546400 0.002175826 -0.001628235 19 8 -0.005187521 0.006046190 0.000705013 ------------------------------------------------------------------- Cartesian Forces: Max 0.012179650 RMS 0.002413902 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 = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003715620 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 4.77746 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833621 0.147410 -0.707736 2 6 0 -1.940497 1.187419 -0.445940 3 6 0 -0.772030 0.928165 0.280232 4 6 0 -0.522666 -0.361410 0.794444 5 6 0 -1.459846 -1.384007 0.583519 6 6 0 -2.590562 -1.133931 -0.194637 7 1 0 0.195405 2.828127 -0.236231 8 1 0 -3.713515 0.327028 -1.322659 9 1 0 -2.128430 2.183812 -0.842553 10 6 0 0.366380 1.895613 0.333989 11 6 0 0.834416 -0.635407 1.324482 12 1 0 -1.277752 -2.381116 0.979523 13 1 0 -3.284144 -1.944682 -0.415858 14 1 0 1.123001 0.022161 2.160349 15 1 0 0.679225 2.149590 1.364030 16 1 0 0.970498 -1.669296 1.675731 17 16 0 1.973621 -0.289546 -0.117622 18 8 0 1.507966 1.307915 -0.332786 19 8 0 1.706446 -1.307686 -1.120692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395646 0.000000 3 C 2.415743 1.399948 0.000000 4 C 2.802848 2.438785 1.410532 0.000000 5 C 2.428958 2.811235 2.431299 1.403032 0.000000 6 C 1.401494 2.423718 2.790126 2.418939 1.395200 7 H 4.072292 2.701477 2.193746 3.427983 4.599339 8 H 1.088397 2.156966 3.403375 3.890706 3.411771 9 H 2.159260 1.088770 2.162664 3.425842 3.900003 10 C 3.792283 2.536042 1.494932 2.469124 3.762083 11 C 4.265818 3.762609 2.473031 1.482459 2.524493 12 H 3.414823 3.899439 3.419957 2.164168 1.088212 13 H 2.159864 3.408277 3.879241 3.405487 2.154339 14 H 4.888400 4.187552 2.819012 2.172796 3.336885 15 H 4.543240 3.326366 2.184637 2.841495 4.203704 16 H 4.842794 4.597413 3.425000 2.171813 2.679718 17 S 4.862997 4.196372 3.029803 2.658661 3.671258 18 O 4.509626 3.452422 2.391314 2.860202 4.110226 19 O 4.785399 4.470015 3.620009 3.087414 3.596605 6 7 8 9 10 6 C 0.000000 7 H 4.843682 0.000000 8 H 2.160524 4.766076 0.000000 9 H 3.411859 2.486560 2.488101 0.000000 10 C 4.266273 1.106330 4.674451 2.773335 0.000000 11 C 3.779778 3.852302 5.349515 4.628444 2.757933 12 H 2.158145 5.548376 4.308948 4.988205 4.627126 13 H 1.089638 5.909250 2.483408 4.308388 5.351304 14 H 4.546764 3.804928 5.967930 4.925643 2.723580 15 H 4.889015 1.804254 5.462253 3.571150 1.106057 16 H 4.057837 4.948049 5.908945 5.549014 3.856657 17 S 4.642271 3.591101 5.846007 4.844569 2.749927 18 O 4.772800 2.010767 5.404244 3.774975 1.446788 19 O 4.399096 4.491154 5.664721 5.193669 3.764705 11 12 13 14 15 11 C 0.000000 12 H 2.761839 0.000000 13 H 4.658918 2.482573 0.000000 14 H 1.101976 3.596347 5.470671 0.000000 15 H 2.789598 4.950243 5.969871 2.314522 0.000000 16 H 1.100373 2.458866 4.748954 1.766109 3.842641 17 S 1.870046 4.018684 5.520191 2.451503 3.133710 18 O 2.641345 4.805344 5.792288 2.831446 2.067466 19 O 2.681654 3.803761 5.080211 3.588054 4.379702 16 17 18 19 16 H 0.000000 17 S 2.475092 0.000000 18 O 3.631363 1.677800 0.000000 19 O 2.914166 1.454009 2.738897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922557 0.8589514 0.7095764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2461829760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691044151575E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001539694 0.000375865 0.002082875 2 6 0.000128225 -0.000456890 -0.000255925 3 6 0.001590642 -0.001725656 -0.003418790 4 6 0.001229743 -0.001900803 -0.003553875 5 6 -0.000291536 -0.000839459 -0.000634591 6 6 -0.001878506 0.000347378 0.001989052 7 1 -0.000056959 -0.000092895 -0.000385941 8 1 -0.000230732 0.000104216 0.000364016 9 1 -0.000014679 -0.000016129 0.000057633 10 6 0.000276096 -0.000084188 -0.003261681 11 6 0.000384427 -0.002603992 -0.001267017 12 1 -0.000082408 -0.000055716 -0.000003425 13 1 -0.000291016 0.000114026 0.000364697 14 1 -0.000257570 -0.000491011 0.000126516 15 1 -0.000172414 0.000156194 -0.000272026 16 1 -0.000031028 -0.000309055 -0.000341369 17 16 0.003418282 0.000423636 0.009241092 18 8 0.002164510 0.001317179 -0.001066352 19 8 -0.004345382 0.005737300 0.000235111 ------------------------------------------------------------------- Cartesian Forces: Max 0.009241092 RMS 0.002000378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003859006 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26495 NET REACTION COORDINATE UP TO THIS POINT = 5.04240 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839098 0.148515 -0.700837 2 6 0 -1.940214 1.185719 -0.447168 3 6 0 -0.767219 0.922700 0.269545 4 6 0 -0.519352 -0.367173 0.783912 5 6 0 -1.460969 -1.386747 0.581199 6 6 0 -2.597049 -1.132895 -0.188214 7 1 0 0.193862 2.824181 -0.251642 8 1 0 -3.723496 0.331084 -1.308432 9 1 0 -2.128772 2.182823 -0.841680 10 6 0 0.367432 1.894835 0.323440 11 6 0 0.834787 -0.643293 1.321393 12 1 0 -1.280540 -2.383672 0.978329 13 1 0 -3.296139 -1.940913 -0.401934 14 1 0 1.113463 0.005970 2.167132 15 1 0 0.673001 2.155443 1.354092 16 1 0 0.968680 -1.680887 1.664472 17 16 0 1.978201 -0.288816 -0.107146 18 8 0 1.513957 1.310505 -0.334736 19 8 0 1.696530 -1.293726 -1.120737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.415303 1.399562 0.000000 4 C 2.802076 2.438418 1.410597 0.000000 5 C 2.428968 2.811547 2.431453 1.402592 0.000000 6 C 1.401207 2.423729 2.789855 2.418301 1.395391 7 H 4.069375 2.697604 2.193386 3.430129 4.600435 8 H 1.088423 2.156913 3.402881 3.889988 3.411844 9 H 2.159354 1.088765 2.162535 3.425677 3.900305 10 C 3.792177 2.534148 1.495119 2.472873 3.765404 11 C 4.267763 3.764801 2.474902 1.482842 2.524105 12 H 3.414773 3.899714 3.420230 2.164134 1.088176 13 H 2.159616 3.408286 3.878996 3.404914 2.154415 14 H 4.885520 4.189429 2.824570 2.172239 3.329045 15 H 4.537106 3.318704 2.184062 2.847877 4.206935 16 H 4.841547 4.597622 3.426053 2.171514 2.676414 17 S 4.873407 4.200457 3.024400 2.652903 3.675208 18 O 4.520325 3.458252 2.391508 2.863620 4.118773 19 O 4.777896 4.452780 3.593812 3.065342 3.588180 6 7 8 9 10 6 C 0.000000 7 H 4.842691 0.000000 8 H 2.160325 4.762146 0.000000 9 H 3.411786 2.480749 2.487960 0.000000 10 C 4.268147 1.106585 4.673758 2.769743 0.000000 11 C 3.781021 3.861166 5.351947 4.631253 2.767025 12 H 2.158347 5.550534 4.308969 4.988468 4.631449 13 H 1.089632 5.908369 2.483212 4.308286 5.353586 14 H 4.540107 3.826023 5.965016 4.929882 2.742914 15 H 4.887238 1.804208 5.454036 3.559789 1.106135 16 H 4.055511 4.956559 5.907851 5.550070 3.865961 17 S 4.653165 3.591030 5.859754 4.849306 2.747420 18 O 4.784563 2.010166 5.416481 3.779869 1.445392 19 O 4.396622 4.468836 5.661441 5.176602 3.744205 11 12 13 14 15 11 C 0.000000 12 H 2.760656 0.000000 13 H 4.660282 2.482701 0.000000 14 H 1.102033 3.585372 5.462147 0.000000 15 H 2.803599 4.955914 5.968068 2.339931 0.000000 16 H 1.101014 2.454321 4.746192 1.766102 3.860206 17 S 1.863806 4.023191 5.534888 2.450921 3.132598 18 O 2.649786 4.814593 5.806313 2.849834 2.067189 19 O 2.670143 3.802237 5.085497 3.583191 4.366825 16 17 18 19 16 H 0.000000 17 S 2.468932 0.000000 18 O 3.639037 1.680818 0.000000 19 O 2.904660 1.454836 2.726380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999104 0.8584586 0.7087576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3108426065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700235397749E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001662616 0.000317484 0.001992287 2 6 0.000046344 -0.000576102 -0.000441919 3 6 0.001234677 -0.001503327 -0.002950626 4 6 0.000757196 -0.001559427 -0.002737774 5 6 -0.000392546 -0.000750303 -0.000733493 6 6 -0.001911879 0.000250354 0.001834922 7 1 -0.000016454 -0.000117900 -0.000369787 8 1 -0.000233204 0.000097476 0.000358868 9 1 0.000000338 -0.000037954 -0.000005462 10 6 0.000343209 -0.000332454 -0.002969095 11 6 -0.000063966 -0.002046473 -0.000589293 12 1 -0.000058846 -0.000061926 -0.000051947 13 1 -0.000272894 0.000100014 0.000337332 14 1 -0.000245805 -0.000383526 0.000116345 15 1 -0.000151429 0.000126484 -0.000254937 16 1 -0.000050479 -0.000232270 -0.000239290 17 16 0.003636002 0.000556350 0.007314335 18 8 0.002497799 0.000790674 -0.000477578 19 8 -0.003455446 0.005362826 -0.000132889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314335 RMS 0.001717350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004228102 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 5.30773 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845648 0.149593 -0.693319 2 6 0 -1.940137 1.183464 -0.449139 3 6 0 -0.762912 0.917208 0.258895 4 6 0 -0.517061 -0.372632 0.774492 5 6 0 -1.462572 -1.389516 0.578454 6 6 0 -2.604436 -1.131993 -0.181419 7 1 0 0.193467 2.818901 -0.268461 8 1 0 -3.734969 0.335420 -1.292716 9 1 0 -2.128532 2.180846 -0.843062 10 6 0 0.368741 1.893240 0.312476 11 6 0 0.834090 -0.650248 1.319542 12 1 0 -1.282933 -2.386633 0.975424 13 1 0 -3.308975 -1.937269 -0.387370 14 1 0 1.103402 -0.008034 2.173587 15 1 0 0.666463 2.161118 1.343686 16 1 0 0.966298 -1.690851 1.655490 17 16 0 1.983396 -0.288001 -0.097486 18 8 0 1.521469 1.312311 -0.335323 19 8 0 1.687714 -1.278952 -1.121753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.415313 1.399309 0.000000 4 C 2.801698 2.438002 1.410663 0.000000 5 C 2.428820 2.811449 2.431588 1.402311 0.000000 6 C 1.400959 2.423697 2.790038 2.418167 1.395557 7 H 4.067178 2.694358 2.192989 3.431979 4.601142 8 H 1.088439 2.156902 3.402808 3.889682 3.411814 9 H 2.159321 1.088778 2.162408 3.425430 3.900218 10 C 3.792655 2.532738 1.495376 2.476344 3.768414 11 C 4.269874 3.766572 2.476349 1.483158 2.523961 12 H 3.414560 3.899602 3.420410 2.164056 1.088162 13 H 2.159460 3.408300 3.879192 3.404820 2.154542 14 H 4.882519 4.190643 2.829354 2.171703 3.322222 15 H 4.531065 3.311253 2.183391 2.853874 4.210152 16 H 4.840978 4.597664 3.426750 2.171224 2.673989 17 S 4.885302 4.205114 3.020222 2.649489 3.680343 18 O 4.533408 3.465872 2.393240 2.868157 4.127876 19 O 4.772386 4.435900 3.568596 3.046013 3.581512 6 7 8 9 10 6 C 0.000000 7 H 4.842045 0.000000 8 H 2.160182 4.759137 0.000000 9 H 3.411621 2.475674 2.487655 0.000000 10 C 4.270334 1.106823 4.673745 2.766652 0.000000 11 C 3.782647 3.868739 5.354599 4.633473 2.774899 12 H 2.158420 5.551990 4.308888 4.988366 4.635175 13 H 1.089615 5.907824 2.483191 4.308128 5.356135 14 H 4.534026 3.844885 5.961799 4.933230 2.760127 15 H 4.885623 1.804279 5.445769 3.548839 1.106251 16 H 4.054219 4.963539 5.907589 5.550745 3.873819 17 S 4.665572 3.589696 5.875111 4.853766 2.744630 18 O 4.798061 2.009445 5.431488 3.786114 1.444266 19 O 4.396405 4.444465 5.660470 5.158644 3.722836 11 12 13 14 15 11 C 0.000000 12 H 2.759572 0.000000 13 H 4.662076 2.482736 0.000000 14 H 1.101980 3.576020 5.454311 0.000000 15 H 2.816462 4.961634 5.966359 2.363234 0.000000 16 H 1.101452 2.450641 4.744676 1.766096 3.876183 17 S 1.860133 4.027940 5.550973 2.451641 3.132008 18 O 2.657575 4.823372 5.821998 2.865785 2.066539 19 O 2.661553 3.801297 5.093093 3.579932 4.353783 16 17 18 19 16 H 0.000000 17 S 2.464833 0.000000 18 O 3.645619 1.682541 0.000000 19 O 2.898824 1.455518 2.713070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079651 0.8572744 0.7076767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3491547119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708275817123E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686463 0.000280590 0.001887898 2 6 -0.000015233 -0.000631894 -0.000557562 3 6 0.000964521 -0.001327438 -0.002594934 4 6 0.000447309 -0.001301830 -0.002175629 5 6 -0.000467181 -0.000653877 -0.000701572 6 6 -0.001865589 0.000198915 0.001704241 7 1 0.000007257 -0.000131691 -0.000349193 8 1 -0.000224181 0.000090716 0.000345846 9 1 0.000009753 -0.000051516 -0.000048076 10 6 0.000343412 -0.000454849 -0.002689293 11 6 -0.000240521 -0.001554577 -0.000345563 12 1 -0.000048000 -0.000060769 -0.000071476 13 1 -0.000249577 0.000087606 0.000308647 14 1 -0.000218483 -0.000284448 0.000088586 15 1 -0.000145666 0.000109021 -0.000238398 16 1 -0.000049638 -0.000170539 -0.000166817 17 16 0.003424419 0.000427657 0.005957254 18 8 0.002622148 0.000504997 0.000067393 19 8 -0.002608288 0.004923924 -0.000421353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957254 RMS 0.001495662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004557633 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.57321 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853000 0.150657 -0.685311 2 6 0 -1.940274 1.180805 -0.451746 3 6 0 -0.759071 0.911709 0.248196 4 6 0 -0.515551 -0.377815 0.765843 5 6 0 -1.464638 -1.392223 0.575669 6 6 0 -2.612476 -1.131141 -0.174231 7 1 0 0.193858 2.812593 -0.286452 8 1 0 -3.747487 0.339934 -1.275893 9 1 0 -2.127907 2.178099 -0.846325 10 6 0 0.370089 1.891127 0.301253 11 6 0 0.832814 -0.656218 1.318114 12 1 0 -1.285266 -2.389749 0.971723 13 1 0 -3.322314 -1.933713 -0.372274 14 1 0 1.093340 -0.019576 2.178964 15 1 0 0.659142 2.166955 1.332997 16 1 0 0.963775 -1.699103 1.648449 17 16 0 1.988781 -0.287377 -0.088496 18 8 0 1.530145 1.313664 -0.334316 19 8 0 1.680373 -1.263749 -1.123738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396004 0.000000 3 C 2.415610 1.399132 0.000000 4 C 2.801570 2.437551 1.410721 0.000000 5 C 2.428600 2.811101 2.431701 1.402125 0.000000 6 C 1.400736 2.423626 2.790482 2.418332 1.395724 7 H 4.065506 2.691574 2.192551 3.433554 4.601558 8 H 1.088449 2.156920 3.402999 3.889635 3.411752 9 H 2.159215 1.088804 2.162275 3.425124 3.899897 10 C 3.793527 2.531668 1.495687 2.479577 3.771196 11 C 4.272000 3.767901 2.477341 1.483442 2.524126 12 H 3.414266 3.899250 3.420526 2.163960 1.088159 13 H 2.159362 3.408310 3.879642 3.405002 2.154708 14 H 4.879205 4.190986 2.833123 2.171124 3.316318 15 H 4.524839 3.303750 2.182605 2.859620 4.213281 16 H 4.841056 4.597629 3.427134 2.170991 2.672494 17 S 4.898051 4.210105 3.016929 2.647594 3.686177 18 O 4.548378 3.474946 2.396121 2.873382 4.137466 19 O 4.769091 4.420011 3.544814 3.029435 3.577091 6 7 8 9 10 6 C 0.000000 7 H 4.841605 0.000000 8 H 2.160086 4.756810 0.000000 9 H 3.411391 2.471160 2.487252 0.000000 10 C 4.272690 1.107047 4.674188 2.763924 0.000000 11 C 3.784530 3.874990 5.357271 4.635086 2.781562 12 H 2.158422 5.552942 4.308767 4.988043 4.638494 13 H 1.089593 5.907474 2.483298 4.307938 5.358814 14 H 4.528374 3.861155 5.958095 4.935441 2.774828 15 H 4.883918 1.804425 5.437159 3.537967 1.106403 16 H 4.053925 4.969106 5.908083 5.551135 3.880355 17 S 4.678766 3.587582 5.891367 4.857983 2.741887 18 O 4.812900 2.008666 5.448681 3.793514 1.443309 19 O 4.398601 4.418974 5.661856 5.140648 3.701443 11 12 13 14 15 11 C 0.000000 12 H 2.758873 0.000000 13 H 4.664171 2.482712 0.000000 14 H 1.101930 3.568321 5.447085 0.000000 15 H 2.828549 4.967372 5.964513 2.384345 0.000000 16 H 1.101763 2.448088 4.744357 1.766082 3.890850 17 S 1.857648 4.032792 5.567646 2.452531 3.132463 18 O 2.664063 4.831929 5.838943 2.878350 2.065595 19 O 2.655201 3.801821 5.102982 3.577767 4.341450 16 17 18 19 16 H 0.000000 17 S 2.461826 0.000000 18 O 3.650876 1.683480 0.000000 19 O 2.896216 1.456071 2.699780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163005 0.8555665 0.7063723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668536728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715380068998E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001632567 0.000251591 0.001763259 2 6 -0.000069415 -0.000638852 -0.000621215 3 6 0.000758440 -0.001173110 -0.002321798 4 6 0.000251310 -0.001097856 -0.001800422 5 6 -0.000514041 -0.000555108 -0.000598689 6 6 -0.001768747 0.000174146 0.001601969 7 1 0.000020743 -0.000137681 -0.000326750 8 1 -0.000207559 0.000082515 0.000326395 9 1 0.000012288 -0.000058579 -0.000072660 10 6 0.000297776 -0.000482462 -0.002425616 11 6 -0.000308453 -0.001178994 -0.000273721 12 1 -0.000044495 -0.000054027 -0.000070164 13 1 -0.000225696 0.000078294 0.000284724 14 1 -0.000189399 -0.000205195 0.000059811 15 1 -0.000147729 0.000099867 -0.000224103 16 1 -0.000045294 -0.000125276 -0.000114966 17 16 0.003062585 0.000213913 0.004903590 18 8 0.002600530 0.000363296 0.000547020 19 8 -0.001850278 0.004443518 -0.000636663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903590 RMS 0.001309759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005025410 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.83876 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860890 0.151699 -0.676962 2 6 0 -1.940653 1.177881 -0.454889 3 6 0 -0.755648 0.906248 0.237353 4 6 0 -0.514616 -0.382733 0.757645 5 6 0 -1.467136 -1.394784 0.573133 6 6 0 -2.620980 -1.130273 -0.166586 7 1 0 0.194783 2.805511 -0.305484 8 1 0 -3.760644 0.344487 -1.258345 9 1 0 -2.127167 2.174799 -0.851033 10 6 0 0.371292 1.888764 0.289871 11 6 0 0.831181 -0.661370 1.316704 12 1 0 -1.287787 -2.392770 0.968034 13 1 0 -3.335995 -1.930171 -0.356539 14 1 0 1.083499 -0.028895 2.183046 15 1 0 0.650706 2.173251 1.322111 16 1 0 0.961168 -1.705898 1.642963 17 16 0 1.994136 -0.287067 -0.080143 18 8 0 1.539675 1.314802 -0.331563 19 8 0 1.674710 -1.248445 -1.126639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.416063 1.399007 0.000000 4 C 2.801556 2.437075 1.410770 0.000000 5 C 2.428353 2.810632 2.431812 1.401994 0.000000 6 C 1.400533 2.423538 2.791066 2.418634 1.395890 7 H 4.064216 2.689161 2.192075 3.434879 4.601785 8 H 1.088453 2.156955 3.403335 3.889699 3.411679 9 H 2.159070 1.088836 2.162145 3.424783 3.899464 10 C 3.794622 2.530832 1.496025 2.482609 3.773824 11 C 4.274012 3.768880 2.477994 1.483697 2.524491 12 H 3.413940 3.898781 3.420611 2.163863 1.088158 13 H 2.159301 3.408319 3.880228 3.405311 2.154892 14 H 4.875496 4.190526 2.835961 2.170470 3.311074 15 H 4.518216 3.296002 2.181703 2.865249 4.216290 16 H 4.841575 4.597578 3.427317 2.170827 2.671701 17 S 4.911211 4.215338 3.014319 2.646673 3.692454 18 O 4.564765 3.485203 2.399811 2.878908 4.147438 19 O 4.768048 4.405583 3.522757 3.015482 3.575169 6 7 8 9 10 6 C 0.000000 7 H 4.841302 0.000000 8 H 2.160020 4.754996 0.000000 9 H 3.411132 2.467159 2.486804 0.000000 10 C 4.275117 1.107261 4.674896 2.761481 0.000000 11 C 3.786481 3.880176 5.359803 4.636245 2.787306 12 H 2.158395 5.553556 4.308638 4.987610 4.641549 13 H 1.089571 5.907257 2.483476 4.307734 5.361537 14 H 4.522939 3.875108 5.953848 4.936627 2.787251 15 H 4.881949 1.804629 5.427996 3.526916 1.106583 16 H 4.054331 4.973590 5.909075 5.551364 3.885924 17 S 4.692310 3.585037 5.908004 4.862119 2.739484 18 O 4.828733 2.007892 5.467524 3.801997 1.442475 19 O 4.403251 4.393067 5.665497 5.123362 3.680690 11 12 13 14 15 11 C 0.000000 12 H 2.758503 0.000000 13 H 4.666364 2.482669 0.000000 14 H 1.101924 3.561903 5.440245 0.000000 15 H 2.840366 4.973095 5.962359 2.403741 0.000000 16 H 1.101989 2.446450 4.744882 1.766067 3.904758 17 S 1.855734 4.037781 5.584486 2.453148 3.134372 18 O 2.669083 4.840411 5.856844 2.887365 2.064423 19 O 2.650683 3.804408 5.115170 3.576429 4.330470 16 17 18 19 16 H 0.000000 17 S 2.459512 0.000000 18 O 3.654866 1.683962 0.000000 19 O 2.896394 1.456515 2.687120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247405 0.8534567 0.7048703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3661315821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721692579676E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529558 0.000224370 0.001620610 2 6 -0.000117503 -0.000616166 -0.000648672 3 6 0.000598300 -0.001032345 -0.002100369 4 6 0.000127722 -0.000928320 -0.001540270 5 6 -0.000540505 -0.000456151 -0.000465427 6 6 -0.001647880 0.000163806 0.001520169 7 1 0.000028961 -0.000139413 -0.000303818 8 1 -0.000186853 0.000073228 0.000301808 9 1 0.000010116 -0.000061088 -0.000084645 10 6 0.000232105 -0.000455402 -0.002182527 11 6 -0.000331337 -0.000914611 -0.000270706 12 1 -0.000044431 -0.000044488 -0.000057150 13 1 -0.000202875 0.000071874 0.000265758 14 1 -0.000162617 -0.000147832 0.000035391 15 1 -0.000152329 0.000094968 -0.000212952 16 1 -0.000041957 -0.000093874 -0.000080341 17 16 0.002675550 0.000014214 0.004032888 18 8 0.002486390 0.000297553 0.000951085 19 8 -0.001201298 0.003949678 -0.000780832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032888 RMS 0.001150933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005779958 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.10434 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869098 0.152702 -0.668435 2 6 0 -1.941294 1.174794 -0.458483 3 6 0 -0.752608 0.900872 0.226334 4 6 0 -0.514108 -0.387375 0.749701 5 6 0 -1.470044 -1.397121 0.571054 6 6 0 -2.629817 -1.129339 -0.158438 7 1 0 0.196096 2.797828 -0.325469 8 1 0 -3.774084 0.348949 -1.240464 9 1 0 -2.126526 2.171113 -0.856823 10 6 0 0.372225 1.886344 0.278398 11 6 0 0.829305 -0.665942 1.315079 12 1 0 -1.290660 -2.395494 0.964952 13 1 0 -3.349923 -1.926573 -0.340042 14 1 0 1.074004 -0.036489 2.185856 15 1 0 0.640986 2.180208 1.311057 16 1 0 0.958428 -1.711617 1.638545 17 16 0 1.999356 -0.287083 -0.072444 18 8 0 1.549797 1.315868 -0.326998 19 8 0 1.670817 -1.233322 -1.130343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396271 0.000000 3 C 2.416588 1.398922 0.000000 4 C 2.801565 2.436584 1.410807 0.000000 5 C 2.428092 2.810119 2.431937 1.401897 0.000000 6 C 1.400350 2.423452 2.791724 2.418977 1.396044 7 H 4.063216 2.687073 2.191567 3.435970 4.601887 8 H 1.088453 2.156996 3.403738 3.889778 3.411591 9 H 2.158909 1.088870 2.162034 3.424423 3.898986 10 C 3.795811 2.530151 1.496367 2.485460 3.776340 11 C 4.275826 3.769622 2.478451 1.483917 2.524916 12 H 3.413608 3.898263 3.420686 2.163772 1.088156 13 H 2.159264 3.408335 3.880886 3.405660 2.155078 14 H 4.871429 4.189482 2.838113 2.169738 3.306220 15 H 4.511081 3.287901 2.180694 2.870861 4.219162 16 H 4.842292 4.597530 3.427401 2.170719 2.671315 17 S 4.924475 4.220762 3.012277 2.646409 3.699055 18 O 4.582157 3.496413 2.404052 2.884444 4.157673 19 O 4.769198 4.392923 3.502620 3.004012 3.575835 6 7 8 9 10 6 C 0.000000 7 H 4.841107 0.000000 8 H 2.159968 4.753582 0.000000 9 H 3.410869 2.463672 2.486344 0.000000 10 C 4.277549 1.107465 4.675724 2.759271 0.000000 11 C 3.788339 3.884591 5.362088 4.637130 2.792453 12 H 2.158355 5.553938 4.308506 4.987128 4.644425 13 H 1.089549 5.907151 2.483682 4.307528 5.364252 14 H 4.517557 3.887264 5.949133 4.937084 2.797888 15 H 4.879617 1.804882 5.418174 3.515524 1.106785 16 H 4.055083 4.977307 5.910270 5.551522 3.890881 17 S 4.705957 3.582240 5.924644 4.866301 2.737596 18 O 4.845268 2.007165 5.487536 3.811497 1.441743 19 O 4.410314 4.367241 5.671213 5.107329 3.661040 11 12 13 14 15 11 C 0.000000 12 H 2.758295 0.000000 13 H 4.668465 2.482632 0.000000 14 H 1.101972 3.556283 5.433573 0.000000 15 H 2.852376 4.978764 5.959793 2.422090 0.000000 16 H 1.102152 2.445365 4.745830 1.766058 3.918458 17 S 1.854123 4.042993 5.601279 2.453363 3.137956 18 O 2.672657 4.848870 5.875445 2.893041 2.063067 19 O 2.647669 3.809364 5.129621 3.575720 4.321247 16 17 18 19 16 H 0.000000 17 S 2.457704 0.000000 18 O 3.657696 1.684148 0.000000 19 O 2.898794 1.456866 2.675515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331311 0.8510341 0.7031918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3481303218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727326982336E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401525 0.000198132 0.001466743 2 6 -0.000156485 -0.000579110 -0.000652345 3 6 0.000471788 -0.000904555 -0.001907420 4 6 0.000047697 -0.000784823 -0.001345243 5 6 -0.000554150 -0.000360545 -0.000325780 6 6 -0.001520277 0.000161414 0.001448959 7 1 0.000034547 -0.000139315 -0.000280844 8 1 -0.000164892 0.000063771 0.000273740 9 1 0.000005979 -0.000060774 -0.000089013 10 6 0.000164559 -0.000403716 -0.001962124 11 6 -0.000332109 -0.000738780 -0.000297277 12 1 -0.000045725 -0.000034180 -0.000039218 13 1 -0.000181621 0.000067638 0.000250008 14 1 -0.000138730 -0.000109621 0.000016355 15 1 -0.000156157 0.000091536 -0.000205062 16 1 -0.000039773 -0.000073149 -0.000059974 17 16 0.002315983 -0.000130735 0.003296601 18 8 0.002317228 0.000269823 0.001272750 19 8 -0.000666337 0.003466992 -0.000860854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466992 RMS 0.001015378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006842844 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.36993 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877446 0.153654 -0.659889 2 6 0 -1.942191 1.171612 -0.462459 3 6 0 -0.749925 0.895621 0.215172 4 6 0 -0.513931 -0.391733 0.741921 5 6 0 -1.473354 -1.399168 0.569576 6 6 0 -2.638891 -1.128299 -0.149772 7 1 0 0.197711 2.789652 -0.346306 8 1 0 -3.787509 0.353228 -1.222632 9 1 0 -2.126093 2.167156 -0.863436 10 6 0 0.372822 1.883986 0.266890 11 6 0 0.827261 -0.670169 1.313085 12 1 0 -1.293996 -2.397783 0.962868 13 1 0 -3.364029 -1.922861 -0.322732 14 1 0 1.064953 -0.042933 2.187516 15 1 0 0.629965 2.187922 1.299826 16 1 0 0.955516 -1.716658 1.634663 17 16 0 2.004395 -0.287372 -0.065428 18 8 0 1.560279 1.316950 -0.320646 19 8 0 1.668691 -1.218606 -1.134707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.417146 1.398876 0.000000 4 C 2.801556 2.436083 1.410828 0.000000 5 C 2.427820 2.809593 2.432079 1.401827 0.000000 6 C 1.400190 2.423377 2.792424 2.419318 1.396175 7 H 4.062439 2.685279 2.191033 3.436842 4.601903 8 H 1.088451 2.157038 3.404172 3.889826 3.411483 9 H 2.158739 1.088903 2.161951 3.424054 3.898494 10 C 3.797001 2.529568 1.496697 2.488148 3.778768 11 C 4.277401 3.770222 2.478835 1.484099 2.525287 12 H 3.413280 3.897729 3.420756 2.163690 1.088155 13 H 2.159248 3.408359 3.881588 3.406009 2.155254 14 H 4.867121 4.188126 2.839860 2.168936 3.301531 15 H 4.503405 3.279408 2.179590 2.876522 4.221899 16 H 4.842997 4.597469 3.427460 2.170642 2.671071 17 S 4.937637 4.226323 3.010729 2.646634 3.705949 18 O 4.600189 3.508351 2.408663 2.889808 4.168059 19 O 4.772411 4.382183 3.484513 2.994878 3.579055 6 7 8 9 10 6 C 0.000000 7 H 4.841000 0.000000 8 H 2.159925 4.752482 0.000000 9 H 3.410616 2.460689 2.485892 0.000000 10 C 4.279940 1.107657 4.676564 2.757245 0.000000 11 C 3.789992 3.888480 5.364075 4.637882 2.797274 12 H 2.158309 5.554153 4.308373 4.986626 4.647173 13 H 1.089527 5.907143 2.483896 4.307329 5.366917 14 H 4.512138 3.898193 5.944110 4.937163 2.807288 15 H 4.876892 1.805179 5.407677 3.503710 1.107003 16 H 4.055876 4.980495 5.911416 5.551650 3.895506 17 S 4.719574 3.579257 5.941014 4.870570 2.736286 18 O 4.862249 2.006515 5.508282 3.821885 1.441104 19 O 4.419674 4.341830 5.678777 5.092873 3.642777 11 12 13 14 15 11 C 0.000000 12 H 2.758085 0.000000 13 H 4.670336 2.482610 0.000000 14 H 1.102067 3.551017 5.426910 0.000000 15 H 2.864923 4.984361 5.956780 2.440067 0.000000 16 H 1.102270 2.444492 4.746828 1.766062 3.932409 17 S 1.852695 4.048532 5.617919 2.453173 3.143256 18 O 2.674890 4.857317 5.894505 2.895775 2.061555 19 O 2.645841 3.816778 5.146217 3.575454 4.313970 16 17 18 19 16 H 0.000000 17 S 2.456281 0.000000 18 O 3.659474 1.684109 0.000000 19 O 2.902772 1.457138 2.665237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413582 0.8483672 0.7013582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3139206445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732378431445E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264660 0.000174239 0.001309570 2 6 -0.000183478 -0.000537125 -0.000640979 3 6 0.000371472 -0.000791427 -0.001729775 4 6 -0.000006333 -0.000664429 -0.001186660 5 6 -0.000560038 -0.000272358 -0.000193363 6 6 -0.001395439 0.000163635 0.001380867 7 1 0.000038656 -0.000138641 -0.000257889 8 1 -0.000143581 0.000054981 0.000243997 9 1 0.000001885 -0.000058938 -0.000089163 10 6 0.000105215 -0.000345850 -0.001764246 11 6 -0.000320115 -0.000627340 -0.000334836 12 1 -0.000047413 -0.000024292 -0.000020544 13 1 -0.000162125 0.000064959 0.000235798 14 1 -0.000117633 -0.000086126 0.000002406 15 1 -0.000157478 0.000087967 -0.000199907 16 1 -0.000037998 -0.000060265 -0.000050318 17 16 0.002003247 -0.000213892 0.002675038 18 8 0.002116852 0.000260128 0.001508918 19 8 -0.000241038 0.003014772 -0.000888915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014772 RMS 0.000900206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008195303 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 6.63554 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885794 0.154553 -0.651468 2 6 0 -1.943309 1.168375 -0.466758 3 6 0 -0.747573 0.890512 0.203945 4 6 0 -0.514027 -0.395815 0.734289 5 6 0 -1.477064 -1.400883 0.568789 6 6 0 -2.648132 -1.127121 -0.140611 7 1 0 0.199573 2.781051 -0.367872 8 1 0 -3.800681 0.357277 -1.205182 9 1 0 -2.125878 2.163001 -0.870698 10 6 0 0.373066 1.881747 0.255394 11 6 0 0.825111 -0.674260 1.310628 12 1 0 -1.297870 -2.399555 0.962006 13 1 0 -3.378251 -1.918984 -0.304632 14 1 0 1.056420 -0.048785 2.188193 15 1 0 0.617743 2.196405 1.288391 16 1 0 0.952431 -1.721382 1.630816 17 16 0 2.009249 -0.287846 -0.059103 18 8 0 1.570909 1.318094 -0.312628 19 8 0 1.668257 -1.204451 -1.139574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.417718 1.398870 0.000000 4 C 2.801519 2.435581 1.410831 0.000000 5 C 2.427535 2.809062 2.432233 1.401782 0.000000 6 C 1.400052 2.423314 2.793150 2.419642 1.396279 7 H 4.061823 2.683737 2.190479 3.437508 4.601849 8 H 1.088446 2.157077 3.404622 3.889832 3.411348 9 H 2.158563 1.088935 2.161900 3.423680 3.897993 10 C 3.798126 2.529030 1.497005 2.490695 3.781118 11 C 4.278734 3.770750 2.479232 1.484246 2.525532 12 H 3.412956 3.897189 3.420822 2.163617 1.088153 13 H 2.159251 3.408391 3.882317 3.406345 2.155413 14 H 4.862723 4.186720 2.841462 2.168080 3.296844 15 H 4.495218 3.270533 2.178409 2.882280 4.224515 16 H 4.843545 4.597371 3.427530 2.170573 2.670780 17 S 4.950562 4.231959 3.009616 2.647272 3.713149 18 O 4.618532 3.520781 2.413510 2.894905 4.178501 19 O 4.777501 4.373373 3.468450 2.987912 3.584708 6 7 8 9 10 6 C 0.000000 7 H 4.840958 0.000000 8 H 2.159888 4.751610 0.000000 9 H 3.410377 2.458158 2.485454 0.000000 10 C 4.282259 1.107839 4.677334 2.755342 0.000000 11 C 3.791384 3.892022 5.365755 4.638595 2.801970 12 H 2.158255 5.554241 4.308236 4.986112 4.649825 13 H 1.089506 5.907212 2.484110 4.307142 5.369503 14 H 4.506644 3.908405 5.938966 4.937189 2.815962 15 H 4.873789 1.805515 5.396552 3.491452 1.107230 16 H 4.056496 4.983317 5.912342 5.551755 3.899998 17 S 4.733099 3.576087 5.956926 4.874896 2.735533 18 O 4.879444 2.005956 5.529358 3.832955 1.440550 19 O 4.431153 4.317034 5.687933 5.080107 3.626028 11 12 13 14 15 11 C 0.000000 12 H 2.757758 0.000000 13 H 4.671900 2.482601 0.000000 14 H 1.102199 3.545749 5.420159 0.000000 15 H 2.878231 4.989885 5.953329 2.458244 0.000000 16 H 1.102359 2.443579 4.747611 1.766087 3.946939 17 S 1.851395 4.054505 5.634364 2.452626 3.150164 18 O 2.675939 4.865747 5.913791 2.896060 2.059908 19 O 2.644899 3.826593 5.164778 3.575464 4.308645 16 17 18 19 16 H 0.000000 17 S 2.455141 0.000000 18 O 3.660315 1.683882 0.000000 19 O 2.907694 1.457347 2.656417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493466 0.8455115 0.6993931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2648456092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736926809725E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128666 0.000153972 0.001156010 2 6 -0.000197373 -0.000495139 -0.000620154 3 6 0.000292662 -0.000693982 -0.001561992 4 6 -0.000044256 -0.000565820 -0.001049867 5 6 -0.000560331 -0.000194693 -0.000075544 6 6 -0.001277713 0.000168780 0.001311589 7 1 0.000041739 -0.000137807 -0.000234989 8 1 -0.000123941 0.000047364 0.000214251 9 1 -0.000001114 -0.000056379 -0.000087064 10 6 0.000058287 -0.000291741 -0.001587354 11 6 -0.000300427 -0.000559696 -0.000372286 12 1 -0.000049038 -0.000015412 -0.000003423 13 1 -0.000144450 0.000063361 0.000222069 14 1 -0.000099219 -0.000072923 -0.000007175 15 1 -0.000155634 0.000083468 -0.000196577 16 1 -0.000036049 -0.000052824 -0.000047671 17 16 0.001739953 -0.000244396 0.002157758 18 8 0.001900536 0.000257244 0.001661455 19 8 0.000085033 0.002606622 -0.000879036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606622 RMS 0.000802386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009808343 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 6.90117 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894036 0.155412 -0.643287 2 6 0 -1.944591 1.165105 -0.471332 3 6 0 -0.745518 0.885539 0.192747 4 6 0 -0.514353 -0.399652 0.726827 5 6 0 -1.481171 -1.402249 0.568733 6 6 0 -2.657491 -1.125773 -0.131006 7 1 0 0.201638 2.772063 -0.390022 8 1 0 -3.813425 0.361093 -1.188376 9 1 0 -2.125825 2.158695 -0.878491 10 6 0 0.372969 1.879640 0.243946 11 6 0 0.822907 -0.678387 1.307664 12 1 0 -1.302332 -2.400783 0.962464 13 1 0 -3.392543 -1.914893 -0.285821 14 1 0 1.048446 -0.054517 2.188070 15 1 0 0.604500 2.205598 1.276718 16 1 0 0.949206 -1.726086 1.626603 17 16 0 2.013930 -0.288414 -0.053446 18 8 0 1.581494 1.319317 -0.303144 19 8 0 1.669384 -1.190937 -1.144802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418298 1.398904 0.000000 4 C 2.801464 2.435083 1.410813 0.000000 5 C 2.427239 2.808523 2.432391 1.401760 0.000000 6 C 1.399936 2.423257 2.793892 2.419952 1.396353 7 H 4.061305 2.682391 2.189908 3.437989 4.601732 8 H 1.088441 2.157112 3.405084 3.889809 3.411190 9 H 2.158382 1.088965 2.161880 3.423307 3.897482 10 C 3.799140 2.528490 1.497288 2.493128 3.783401 11 C 4.279848 3.771251 2.479690 1.484362 2.525623 12 H 3.412637 3.896643 3.420880 2.163553 1.088153 13 H 2.159272 3.408426 3.883064 3.406668 2.155553 14 H 4.858376 4.185470 2.843119 2.167185 3.292050 15 H 4.486584 3.261314 2.177176 2.888172 4.227035 16 H 4.843856 4.597214 3.427626 2.170491 2.670335 17 S 4.963167 4.237598 3.008876 2.648285 3.720682 18 O 4.636889 3.533460 2.418483 2.899702 4.188915 19 O 4.784243 4.366384 3.454352 2.982924 3.592611 6 7 8 9 10 6 C 0.000000 7 H 4.840954 0.000000 8 H 2.159858 4.750882 0.000000 9 H 3.410152 2.455994 2.485034 0.000000 10 C 4.284482 1.108011 4.677972 2.753490 0.000000 11 C 3.792505 3.895346 5.367151 4.639325 2.806678 12 H 2.158189 5.554230 4.308092 4.985589 4.652410 13 H 1.089486 5.907330 2.484322 4.306965 5.371984 14 H 4.501074 3.918315 5.933878 4.937419 2.824332 15 H 4.870349 1.805880 5.384882 3.478765 1.107463 16 H 4.056824 4.985878 5.912959 5.551832 3.904492 17 S 4.746510 3.572703 5.972269 4.879203 2.735262 18 O 4.896641 2.005498 5.550404 3.844450 1.440071 19 O 4.444533 4.292941 5.698411 5.068981 3.610784 11 12 13 14 15 11 C 0.000000 12 H 2.757255 0.000000 13 H 4.673132 2.482597 0.000000 14 H 1.102359 3.540230 5.413273 0.000000 15 H 2.892408 4.995348 5.949481 2.477048 0.000000 16 H 1.102428 2.442482 4.748031 1.766137 3.962245 17 S 1.850199 4.061006 5.650609 2.451787 3.158469 18 O 2.676000 4.874152 5.933082 2.894427 2.058149 19 O 2.644584 3.838671 5.185081 3.575619 4.305135 16 17 18 19 16 H 0.000000 17 S 2.454202 0.000000 18 O 3.660354 1.683493 0.000000 19 O 2.913027 1.457504 2.649054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570562 0.8425139 0.6973229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2026117070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741037511406E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998794 0.000137961 0.001011129 2 6 -0.000199322 -0.000455282 -0.000593276 3 6 0.000231710 -0.000611960 -0.001402806 4 6 -0.000071298 -0.000486872 -0.000927937 5 6 -0.000555619 -0.000129105 0.000023980 6 6 -0.001168217 0.000175521 0.001239441 7 1 0.000043971 -0.000136758 -0.000212296 8 1 -0.000106374 0.000041083 0.000185803 9 1 -0.000002721 -0.000053555 -0.000083747 10 6 0.000024499 -0.000245813 -0.001429268 11 6 -0.000276477 -0.000519775 -0.000402769 12 1 -0.000050313 -0.000007783 0.000011050 13 1 -0.000128503 0.000062490 0.000208326 14 1 -0.000083393 -0.000066338 -0.000013262 15 1 -0.000150665 0.000077797 -0.000194075 16 1 -0.000033703 -0.000048855 -0.000048923 17 16 0.001520626 -0.000237333 0.001735581 18 8 0.001678965 0.000254649 0.001737266 19 8 0.000325627 0.002249928 -0.000844218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249928 RMS 0.000718731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011643302 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.16682 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902095 0.156252 -0.635425 2 6 0 -1.945969 1.161815 -0.476135 3 6 0 -0.743723 0.880682 0.181667 4 6 0 -0.514880 -0.403288 0.719565 5 6 0 -1.485668 -1.403271 0.569412 6 6 0 -2.666929 -1.124230 -0.121014 7 1 0 0.203873 2.762712 -0.412607 8 1 0 -3.825624 0.364705 -1.172390 9 1 0 -2.125843 2.154269 -0.886734 10 6 0 0.372569 1.877649 0.232567 11 6 0 0.820692 -0.682677 1.304193 12 1 0 -1.307408 -2.401474 0.964246 13 1 0 -3.406870 -1.910540 -0.266406 14 1 0 1.041036 -0.060492 2.187325 15 1 0 0.590455 2.215397 1.264769 16 1 0 0.945888 -1.730994 1.621740 17 16 0 2.018461 -0.288995 -0.048403 18 8 0 1.591865 1.320615 -0.292444 19 8 0 1.671914 -1.178063 -1.150276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418885 1.398976 0.000000 4 C 2.801406 2.434597 1.410774 0.000000 5 C 2.426933 2.807972 2.432544 1.401764 0.000000 6 C 1.399841 2.423199 2.794639 2.420258 1.396399 7 H 4.060827 2.681181 2.189323 3.438310 4.601557 8 H 1.088435 2.157141 3.405556 3.889773 3.411012 9 H 2.158193 1.088996 2.161888 3.422937 3.896957 10 C 3.800005 2.527903 1.497545 2.495477 3.785623 11 C 4.280778 3.771755 2.480233 1.484453 2.525560 12 H 3.412321 3.896086 3.420924 2.163496 1.088155 13 H 2.159306 3.408458 3.883818 3.406987 2.155674 14 H 4.854192 4.184526 2.844968 2.166265 3.287086 15 H 4.477580 3.251804 2.175915 2.894223 4.229488 16 H 4.843910 4.596984 3.427747 2.170384 2.669694 17 S 4.975410 4.243172 3.008444 2.649651 3.728569 18 O 4.655003 3.546157 2.423488 2.904200 4.199233 19 O 4.792392 4.361029 3.442064 2.979706 3.602551 6 7 8 9 10 6 C 0.000000 7 H 4.840955 0.000000 8 H 2.159836 4.750217 0.000000 9 H 3.409935 2.454094 2.484632 0.000000 10 C 4.286589 1.108171 4.678432 2.751620 0.000000 11 C 3.793374 3.898535 5.368307 4.640097 2.811489 12 H 2.158110 5.554143 4.307943 4.985054 4.654951 13 H 1.089466 5.907464 2.484533 4.306799 5.374338 14 H 4.495440 3.928228 5.928985 4.938030 2.832724 15 H 4.866627 1.806264 5.372761 3.465686 1.107696 16 H 4.056822 4.988241 5.913243 5.551869 3.909067 17 S 4.759808 3.569074 5.986986 4.883400 2.735370 18 O 4.913653 2.005145 5.571109 3.856101 1.439655 19 O 4.459578 4.269544 5.709951 5.059333 3.596933 11 12 13 14 15 11 C 0.000000 12 H 2.756562 0.000000 13 H 4.674046 2.482592 0.000000 14 H 1.102537 3.534304 5.406232 0.000000 15 H 2.907473 5.000769 5.945289 2.496759 0.000000 16 H 1.102487 2.441144 4.748035 1.766215 3.978412 17 S 1.849095 4.068098 5.666670 2.450725 3.167902 18 O 2.675283 4.882519 5.952176 2.891388 2.056300 19 O 2.644694 3.852829 5.206899 3.575829 4.303204 16 17 18 19 16 H 0.000000 17 S 2.453396 0.000000 18 O 3.659741 1.682969 0.000000 19 O 2.918377 1.457622 2.643043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644762 0.8394143 0.6951753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1292013679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744762462986E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877791 0.000125833 0.000878121 2 6 -0.000191791 -0.000418183 -0.000562275 3 6 0.000185175 -0.000543528 -0.001252697 4 6 -0.000090435 -0.000424666 -0.000817700 5 6 -0.000545579 -0.000075628 0.000104078 6 6 -0.001066525 0.000182740 0.001164154 7 1 0.000045451 -0.000135292 -0.000190060 8 1 -0.000090903 0.000036047 0.000159534 9 1 -0.000003094 -0.000050683 -0.000079713 10 6 0.000002582 -0.000209122 -0.001287650 11 6 -0.000250800 -0.000495793 -0.000422804 12 1 -0.000051023 -0.000001431 0.000022487 13 1 -0.000114085 0.000062041 0.000194421 14 1 -0.000070003 -0.000063647 -0.000016745 15 1 -0.000143018 0.000071041 -0.000191575 16 1 -0.000031005 -0.000046809 -0.000051806 17 16 0.001337006 -0.000207938 0.001397668 18 8 0.001460384 0.000248875 0.001747228 19 8 0.000495455 0.001946142 -0.000794667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946142 RMS 0.000646212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013652755 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43250 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909919 0.157095 -0.627928 2 6 0 -1.947380 1.158510 -0.481128 3 6 0 -0.742145 0.875911 0.170775 4 6 0 -0.515581 -0.406775 0.712533 5 6 0 -1.490537 -1.403967 0.570797 6 6 0 -2.676417 -1.122471 -0.110699 7 1 0 0.206256 2.753010 -0.435493 8 1 0 -3.837212 0.368157 -1.157322 9 1 0 -2.125836 2.149743 -0.895360 10 6 0 0.371915 1.875740 0.221267 11 6 0 0.818493 -0.687223 1.300246 12 1 0 -1.313096 -2.401662 0.967292 13 1 0 -3.421207 -1.905887 -0.246495 14 1 0 1.034167 -0.066973 2.186125 15 1 0 0.575832 2.225681 1.252508 16 1 0 0.942526 -1.736260 1.616060 17 16 0 2.022864 -0.289529 -0.043895 18 8 0 1.601886 1.321967 -0.280792 19 8 0 1.675679 -1.165771 -1.155912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419476 1.399082 0.000000 4 C 2.801364 2.434131 1.410715 0.000000 5 C 2.426623 2.807407 2.432683 1.401791 0.000000 6 C 1.399763 2.423135 2.795382 2.420567 1.396420 7 H 4.060339 2.680049 2.188727 3.438496 4.601324 8 H 1.088429 2.157166 3.406038 3.889745 3.410821 9 H 2.157997 1.089026 2.161918 3.422576 3.896418 10 C 3.800698 2.527233 1.497778 2.497772 3.787793 11 C 4.281563 3.772278 2.480864 1.484524 2.525359 12 H 3.412009 3.895517 3.420951 2.163447 1.088158 13 H 2.159352 3.408481 3.884570 3.407306 2.155777 14 H 4.850249 4.183978 2.847096 2.165331 3.281915 15 H 4.468283 3.242059 2.174648 2.900445 4.231897 16 H 4.843718 4.596677 3.427886 2.170246 2.668855 17 S 4.987275 4.248626 3.008257 2.651345 3.736817 18 O 4.672667 3.558671 2.428449 2.908421 4.209394 19 O 4.801714 4.357083 3.431390 2.978050 3.614303 6 7 8 9 10 6 C 0.000000 7 H 4.840934 0.000000 8 H 2.159823 4.749547 0.000000 9 H 3.409723 2.452359 2.484246 0.000000 10 C 4.288566 1.108323 4.678682 2.749672 0.000000 11 C 3.794022 3.901644 5.369270 4.640920 2.816453 12 H 2.158017 5.553996 4.307788 4.984506 4.657465 13 H 1.089446 5.907582 2.484742 4.306639 5.376549 14 H 4.489756 3.938353 5.924383 4.939129 2.841369 15 H 4.862672 1.806657 5.360284 3.452263 1.107926 16 H 4.056499 4.990441 5.913215 5.551855 3.913769 17 S 4.772997 3.565172 6.001064 4.887408 2.735750 18 O 4.930323 2.004893 5.591230 3.867663 1.439290 19 O 4.476057 4.246769 5.722317 5.050944 3.584300 11 12 13 14 15 11 C 0.000000 12 H 2.755691 0.000000 13 H 4.674677 2.482579 0.000000 14 H 1.102728 3.527885 5.399037 0.000000 15 H 2.923384 5.006166 5.940807 2.517533 0.000000 16 H 1.102542 2.439568 4.747636 1.766321 3.995449 17 S 1.848076 4.075811 5.682567 2.449499 3.178182 18 O 2.673992 4.890833 5.970903 2.887411 2.054384 19 O 2.645088 3.868876 5.230015 3.576047 4.302569 16 17 18 19 16 H 0.000000 17 S 2.452674 0.000000 18 O 3.658627 1.682338 0.000000 19 O 2.923491 1.457710 2.638204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716177 0.8362453 0.6929766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0466926289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748142064359E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766878 0.000116826 0.000758568 2 6 -0.000177991 -0.000383795 -0.000528293 3 6 0.000149867 -0.000486169 -0.001112411 4 6 -0.000103476 -0.000375592 -0.000717680 5 6 -0.000529986 -0.000033302 0.000165186 6 6 -0.000971501 0.000189240 0.001086234 7 1 0.000046281 -0.000133245 -0.000168559 8 1 -0.000077383 0.000032035 0.000135932 9 1 -0.000002604 -0.000047861 -0.000075193 10 6 -0.000009592 -0.000180849 -0.001160306 11 6 -0.000225174 -0.000479553 -0.000431473 12 1 -0.000051014 0.000003726 0.000030916 13 1 -0.000100936 0.000061740 0.000180362 14 1 -0.000058810 -0.000062974 -0.000018426 15 1 -0.000133338 0.000063472 -0.000188551 16 1 -0.000028120 -0.000045556 -0.000054884 17 16 0.001181009 -0.000168706 0.001131527 18 8 0.001251235 0.000238732 0.001704537 19 8 0.000608410 0.001691829 -0.000737485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704537 RMS 0.000582251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015800562 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.69820 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917481 0.157965 -0.620812 2 6 0 -1.948770 1.155192 -0.486276 3 6 0 -0.740746 0.871194 0.160122 4 6 0 -0.516435 -0.410161 0.705751 5 6 0 -1.495750 -1.404364 0.572840 6 6 0 -2.685930 -1.120482 -0.100119 7 1 0 0.208772 2.742962 -0.458572 8 1 0 -3.848167 0.371497 -1.143204 9 1 0 -2.125725 2.145128 -0.904314 10 6 0 0.371061 1.873874 0.210041 11 6 0 0.816329 -0.692082 1.295869 12 1 0 -1.319375 -2.401390 0.971501 13 1 0 -3.435530 -1.900903 -0.226196 14 1 0 1.027794 -0.074128 2.184609 15 1 0 0.560837 2.236332 1.239901 16 1 0 0.939159 -1.741979 1.609480 17 16 0 2.027161 -0.289977 -0.039833 18 8 0 1.611457 1.323347 -0.268442 19 8 0 1.680521 -1.153964 -1.161654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420068 1.399216 0.000000 4 C 2.801349 2.433688 1.410637 0.000000 5 C 2.426313 2.806827 2.432803 1.401842 0.000000 6 C 1.399701 2.423059 2.796111 2.420886 1.396421 7 H 4.059802 2.678949 2.188123 3.438570 4.601034 8 H 1.088424 2.157184 3.406526 3.889738 3.410624 9 H 2.157793 1.089056 2.161967 3.422226 3.895863 10 C 3.801206 2.526455 1.497990 2.500038 3.789913 11 C 4.282241 3.772828 2.481580 1.484581 2.525040 12 H 3.411701 3.894936 3.420958 2.163407 1.088164 13 H 2.159405 3.408491 3.885309 3.407631 2.155866 14 H 4.846592 4.183872 2.849547 2.164390 3.276523 15 H 4.458762 3.232132 2.173394 2.906846 4.234287 16 H 4.843311 4.596295 3.428031 2.170074 2.667844 17 S 4.998767 4.253921 3.008257 2.653341 3.745414 18 O 4.689729 3.570845 2.433303 2.912392 4.219347 19 O 4.811995 4.354318 3.422118 2.977761 3.627653 6 7 8 9 10 6 C 0.000000 7 H 4.840867 0.000000 8 H 2.159821 4.748824 0.000000 9 H 3.409512 2.450708 2.483877 0.000000 10 C 4.290403 1.108466 4.678706 2.747600 0.000000 11 C 3.794487 3.904705 5.370085 4.641795 2.821598 12 H 2.157908 5.553801 4.307630 4.983946 4.659965 13 H 1.089427 5.907658 2.484950 4.306484 5.378603 14 H 4.484037 3.948823 5.920128 4.940772 2.850426 15 H 4.858534 1.807052 5.347534 3.438545 1.108153 16 H 4.055892 4.992495 5.912914 5.551782 3.918617 17 S 4.786084 3.560983 6.014520 4.891168 2.736303 18 O 4.946530 2.004740 5.610590 3.878941 1.438961 19 O 4.493759 4.224500 5.735309 5.043585 3.572679 11 12 13 14 15 11 C 0.000000 12 H 2.754665 0.000000 13 H 4.675066 2.482555 0.000000 14 H 1.102925 3.520935 5.391693 0.000000 15 H 2.940071 5.011557 5.936085 2.539438 0.000000 16 H 1.102598 2.437789 4.746880 1.766454 4.013312 17 S 1.847134 4.084136 5.698316 2.448157 3.189053 18 O 2.672312 4.899071 5.989127 2.882891 2.052423 19 O 2.645673 3.886618 5.254235 3.576252 4.302936 16 17 18 19 16 H 0.000000 17 S 2.451998 0.000000 18 O 3.657157 1.681632 0.000000 19 O 2.928236 1.457777 2.634324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785053 0.8330337 0.6907500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9570736854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751207729901E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666458 0.000109912 0.000652864 2 6 -0.000160953 -0.000351751 -0.000491971 3 6 0.000122930 -0.000437167 -0.000982555 4 6 -0.000111692 -0.000336192 -0.000627107 5 6 -0.000508788 -0.000000645 0.000208740 6 6 -0.000882017 0.000194024 0.001006407 7 1 0.000046575 -0.000130576 -0.000148027 8 1 -0.000065617 0.000028791 0.000115171 9 1 -0.000001659 -0.000045113 -0.000070292 10 6 -0.000014341 -0.000159299 -0.001045356 11 6 -0.000200687 -0.000465660 -0.000429531 12 1 -0.000050197 0.000007820 0.000036586 13 1 -0.000088810 0.000061349 0.000166221 14 1 -0.000049525 -0.000063098 -0.000018964 15 1 -0.000122320 0.000055420 -0.000184793 16 1 -0.000025225 -0.000044342 -0.000057354 17 16 0.001045932 -0.000128416 0.000923983 18 8 0.001056286 0.000224533 0.001623005 19 8 0.000676566 0.001480412 -0.000677028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623005 RMS 0.000524860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018076676 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.96392 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924771 0.158879 -0.614070 2 6 0 -1.950102 1.151864 -0.491541 3 6 0 -0.739492 0.866506 0.149740 4 6 0 -0.517425 -0.413486 0.699230 5 6 0 -1.501272 -1.404491 0.575480 6 6 0 -2.695445 -1.118260 -0.089329 7 1 0 0.211415 2.732567 -0.481771 8 1 0 -3.858499 0.374769 -1.130015 9 1 0 -2.125457 2.140438 -0.913542 10 6 0 0.370054 1.872014 0.198876 11 6 0 0.814209 -0.697285 1.291118 12 1 0 -1.326198 -2.400708 0.976752 13 1 0 -3.449818 -1.895571 -0.205605 14 1 0 1.021865 -0.082054 2.182890 15 1 0 0.545643 2.247248 1.226913 16 1 0 0.935813 -1.748202 1.601984 17 16 0 2.031368 -0.290321 -0.036129 18 8 0 1.620512 1.324723 -0.255614 19 8 0 1.686294 -1.142534 -1.167464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420658 1.399374 0.000000 4 C 2.801370 2.433274 1.410543 0.000000 5 C 2.426005 2.806231 2.432898 1.401914 0.000000 6 C 1.399652 2.422968 2.796820 2.421220 1.396405 7 H 4.059192 2.677849 2.187514 3.438549 4.600688 8 H 1.088419 2.157198 3.407019 3.889763 3.410425 9 H 2.157582 1.089087 2.162029 3.421889 3.895294 10 C 3.801524 2.525553 1.498183 2.502295 3.791988 11 C 4.282840 3.773412 2.482372 1.484628 2.524625 12 H 3.411397 3.894343 3.420944 2.163374 1.088171 13 H 2.159463 3.408485 3.886027 3.407966 2.155941 14 H 4.843240 4.184224 2.852340 2.163448 3.270907 15 H 4.449076 3.222063 2.172170 2.913428 4.236676 16 H 4.842722 4.595839 3.428171 2.169869 2.666690 17 S 5.009901 4.259038 3.008398 2.655610 3.754329 18 O 4.706089 3.582573 2.438010 2.916139 4.229049 19 O 4.823052 4.352529 3.414045 2.978663 3.642396 6 7 8 9 10 6 C 0.000000 7 H 4.840735 0.000000 8 H 2.159828 4.748013 0.000000 9 H 3.409299 2.449084 2.483521 0.000000 10 C 4.292095 1.108602 4.678499 2.745378 0.000000 11 C 3.794802 3.907733 5.370789 4.642717 2.826935 12 H 2.157785 5.553562 4.307468 4.983375 4.662458 13 H 1.089409 5.907670 2.485156 4.306330 5.380494 14 H 4.478292 3.959715 5.916247 4.942974 2.859992 15 H 4.854254 1.807441 5.334580 3.424577 1.108374 16 H 4.055047 4.994405 5.912381 5.551645 3.923615 17 S 4.799070 3.556499 6.027393 4.894654 2.736948 18 O 4.962186 2.004676 5.629080 3.889800 1.438657 19 O 4.512494 4.202600 5.748768 5.037045 3.561863 11 12 13 14 15 11 C 0.000000 12 H 2.753510 0.000000 13 H 4.675253 2.482516 0.000000 14 H 1.103127 3.513450 5.384209 0.000000 15 H 2.957452 5.016957 5.931169 2.562485 0.000000 16 H 1.102657 2.435852 4.745825 1.766608 4.031939 17 S 1.846261 4.093032 5.713926 2.446736 3.200299 18 O 2.670396 4.907205 6.006749 2.878142 2.050435 19 O 2.646394 3.905864 5.279383 3.576445 4.304038 16 17 18 19 16 H 0.000000 17 S 2.451340 0.000000 18 O 3.655454 1.680876 0.000000 19 O 2.932559 1.457828 2.631188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851696 0.8298005 0.6885143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8621187142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753984414819E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576369 0.000104317 0.000560571 2 6 -0.000143298 -0.000321664 -0.000453800 3 6 0.000102134 -0.000394216 -0.000863320 4 6 -0.000115943 -0.000303360 -0.000545520 5 6 -0.000482417 0.000023878 0.000236615 6 6 -0.000797061 0.000196210 0.000925556 7 1 0.000046466 -0.000127375 -0.000128624 8 1 -0.000055408 0.000026084 0.000097213 9 1 -0.000000614 -0.000042422 -0.000065055 10 6 -0.000013782 -0.000142568 -0.000941293 11 6 -0.000177900 -0.000450784 -0.000418616 12 1 -0.000048557 0.000010987 0.000039842 13 1 -0.000077515 0.000060675 0.000152094 14 1 -0.000041838 -0.000063264 -0.000018857 15 1 -0.000110600 0.000047203 -0.000180350 16 1 -0.000022455 -0.000042721 -0.000058841 17 16 0.000926713 -0.000092336 0.000762406 18 8 0.000878626 0.000207404 0.001515636 19 8 0.000709819 0.001303951 -0.000615657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515636 RMS 0.000472613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020510261 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.22965 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931791 0.159850 -0.607679 2 6 0 -1.951360 1.148530 -0.496887 3 6 0 -0.738356 0.861828 0.139644 4 6 0 -0.518531 -0.416776 0.692970 5 6 0 -1.507062 -1.404378 0.578648 6 6 0 -2.704939 -1.115805 -0.078379 7 1 0 0.214186 2.721817 -0.505053 8 1 0 -3.868239 0.378009 -1.117698 9 1 0 -2.125009 2.135682 -0.922982 10 6 0 0.368939 1.870129 0.187745 11 6 0 0.812134 -0.702839 1.286043 12 1 0 -1.333505 -2.399660 0.982909 13 1 0 -3.464040 -1.889892 -0.184815 14 1 0 1.016328 -0.090794 2.181053 15 1 0 0.530383 2.258359 1.213506 16 1 0 0.932503 -1.754940 1.593596 17 16 0 2.035498 -0.290558 -0.032701 18 8 0 1.629018 1.326068 -0.242484 19 8 0 1.692867 -1.131378 -1.173316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421244 1.399552 0.000000 4 C 2.801430 2.432887 1.410433 0.000000 5 C 2.425703 2.805622 2.432966 1.402006 0.000000 6 C 1.399614 2.422859 2.797502 2.421569 1.396377 7 H 4.058495 2.676731 2.186900 3.438445 4.600282 8 H 1.088415 2.157205 3.407515 3.889825 3.410227 9 H 2.157365 1.089119 2.162102 3.421566 3.894711 10 C 3.801654 2.524522 1.498361 2.504555 3.794019 11 C 4.283386 3.774031 2.483231 1.484668 2.524131 12 H 3.411097 3.893738 3.420907 2.163348 1.088180 13 H 2.159524 3.408460 3.886719 3.408313 2.156006 14 H 4.840196 4.185028 2.855478 2.162510 3.265073 15 H 4.439268 3.211886 2.170985 2.920193 4.239088 16 H 4.841983 4.595315 3.428297 2.169633 2.665425 17 S 5.020700 4.263974 3.008648 2.658119 3.763519 18 O 4.721696 3.593793 2.442540 2.919683 4.238466 19 O 4.834737 4.351543 3.406990 2.980597 3.658341 6 7 8 9 10 6 C 0.000000 7 H 4.840526 0.000000 8 H 2.159845 4.747100 0.000000 9 H 3.409083 2.447458 2.483179 0.000000 10 C 4.293641 1.108733 4.678064 2.742992 0.000000 11 C 3.794996 3.910734 5.371415 4.643684 2.832463 12 H 2.157648 5.553280 4.307305 4.982793 4.664944 13 H 1.089391 5.907602 2.485361 4.306174 5.382219 14 H 4.472528 3.971068 5.912743 4.945728 2.870124 15 H 4.849872 1.807821 5.321475 3.410386 1.108590 16 H 4.054007 4.996165 5.911658 5.551439 3.928759 17 S 4.811950 3.551718 6.039728 4.897863 2.737624 18 O 4.977234 2.004697 5.646649 3.900163 1.438367 19 O 4.532089 4.180931 5.762573 5.031155 3.551664 11 12 13 14 15 11 C 0.000000 12 H 2.752247 0.000000 13 H 4.675274 2.482463 0.000000 14 H 1.103330 3.505443 5.376595 0.000000 15 H 2.975457 5.022390 5.926103 2.586661 0.000000 16 H 1.102721 2.433802 4.744528 1.766781 4.051264 17 S 1.845448 4.102433 5.729391 2.445265 3.211757 18 O 2.668363 4.915200 6.023700 2.873399 2.048432 19 O 2.647222 3.926421 5.305296 3.576634 4.305648 16 17 18 19 16 H 0.000000 17 S 2.450684 0.000000 18 O 3.653619 1.680094 0.000000 19 O 2.936458 1.457867 2.628605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916422 0.8265628 0.6862838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7633383018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756492687156E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496245 0.000099139 0.000480845 2 6 -0.000126565 -0.000293072 -0.000414121 3 6 0.000085595 -0.000355319 -0.000754747 4 6 -0.000116984 -0.000275023 -0.000472486 5 6 -0.000451232 0.000041773 0.000250970 6 6 -0.000716146 0.000195465 0.000844381 7 1 0.000046090 -0.000123829 -0.000110417 8 1 -0.000046574 0.000023736 0.000081891 9 1 0.000000281 -0.000039754 -0.000059531 10 6 -0.000009612 -0.000128904 -0.000846951 11 6 -0.000156982 -0.000433089 -0.000400640 12 1 -0.000046138 0.000013350 0.000041059 13 1 -0.000066925 0.000059577 0.000138084 14 1 -0.000035463 -0.000063028 -0.000018456 15 1 -0.000098710 0.000039073 -0.000175449 16 1 -0.000019884 -0.000040474 -0.000059234 17 16 0.000819758 -0.000062944 0.000635680 18 8 0.000719752 0.000188771 0.001393672 19 8 0.000715986 0.001154551 -0.000554550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393672 RMS 0.000424539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023168877 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.49540 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938557 0.160889 -0.601603 2 6 0 -1.952539 1.145196 -0.502273 3 6 0 -0.737320 0.857152 0.129839 4 6 0 -0.519739 -0.420051 0.686962 5 6 0 -1.513073 -1.404051 0.582271 6 6 0 -2.714387 -1.113130 -0.067317 7 1 0 0.217093 2.710694 -0.528423 8 1 0 -3.877436 0.381243 -1.106171 9 1 0 -2.124386 2.130876 -0.932568 10 6 0 0.367751 1.868199 0.176614 11 6 0 0.810106 -0.708738 1.280693 12 1 0 -1.341219 -2.398292 0.989835 13 1 0 -3.478162 -1.883877 -0.163913 14 1 0 1.011133 -0.100351 2.179158 15 1 0 0.515153 2.269629 1.199633 16 1 0 0.929233 -1.762181 1.584362 17 16 0 2.039559 -0.290693 -0.029482 18 8 0 1.636968 1.327361 -0.229182 19 8 0 1.700125 -1.120409 -1.179188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421824 1.399747 0.000000 4 C 2.801530 2.432528 1.410311 0.000000 5 C 2.425407 2.805000 2.433008 1.402115 0.000000 6 C 1.399584 2.422733 2.798156 2.421936 1.396337 7 H 4.057708 2.675588 2.186282 3.438263 4.599809 8 H 1.088411 2.157208 3.408010 3.889926 3.410033 9 H 2.157142 1.089151 2.162182 3.421257 3.894117 10 C 3.801605 2.523364 1.498528 2.506827 3.796007 11 C 4.283896 3.774685 2.484151 1.484704 2.523571 12 H 3.410802 3.893123 3.420849 2.163331 1.088190 13 H 2.159586 3.408415 3.887383 3.408671 2.156061 14 H 4.837450 4.186264 2.858953 2.161579 3.259032 15 H 4.429373 3.201615 2.169848 2.927151 4.241551 16 H 4.841119 4.594725 3.428403 2.169368 2.664075 17 S 5.031192 4.268742 3.008985 2.660833 3.772930 18 O 4.736537 3.604486 2.446882 2.923038 4.247566 19 O 4.846926 4.351222 3.400799 2.983423 3.675300 6 7 8 9 10 6 C 0.000000 7 H 4.840230 0.000000 8 H 2.159872 4.746083 0.000000 9 H 3.408861 2.445823 2.482849 0.000000 10 C 4.295043 1.108861 4.677412 2.740443 0.000000 11 C 3.795091 3.913705 5.371985 4.644693 2.838182 12 H 2.157500 5.552944 4.307139 4.982203 4.667425 13 H 1.089373 5.907441 2.485565 4.306016 5.383779 14 H 4.466752 3.982897 5.909604 4.949009 2.880853 15 H 4.845426 1.808191 5.308255 3.395983 1.108802 16 H 4.052811 4.997761 5.910778 5.551163 3.934041 17 S 4.824711 3.546640 6.051577 4.900816 2.738291 18 O 4.991641 2.004794 5.663294 3.910009 1.438085 19 O 4.552387 4.159354 5.776631 5.025789 3.541920 11 12 13 14 15 11 C 0.000000 12 H 2.750889 0.000000 13 H 4.675156 2.482394 0.000000 14 H 1.103534 3.496939 5.368865 0.000000 15 H 2.994034 5.027884 5.920932 2.611947 0.000000 16 H 1.102791 2.431677 4.743037 1.766966 4.071237 17 S 1.844688 4.112255 5.744698 2.443763 3.223319 18 O 2.666293 4.923016 6.039938 2.868820 2.046423 19 O 2.648135 3.948091 5.331821 3.576830 4.307587 16 17 18 19 16 H 0.000000 17 S 2.450019 0.000000 18 O 3.651725 1.679303 0.000000 19 O 2.939958 1.457899 2.626419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979526 0.8233350 0.6840688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6619872703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758750214115E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425366 0.000094118 0.000412501 2 6 -0.000111930 -0.000265720 -0.000373432 3 6 0.000072190 -0.000319259 -0.000656438 4 6 -0.000115263 -0.000249422 -0.000407586 5 6 -0.000416177 0.000054194 0.000253820 6 6 -0.000638821 0.000191461 0.000763780 7 1 0.000045588 -0.000120196 -0.000093379 8 1 -0.000038952 0.000021627 0.000068967 9 1 0.000000876 -0.000037071 -0.000053775 10 6 -0.000003089 -0.000116901 -0.000761435 11 6 -0.000137892 -0.000411786 -0.000377427 12 1 -0.000043030 0.000015004 0.000040598 13 1 -0.000056972 0.000057973 0.000124300 14 1 -0.000030150 -0.000062162 -0.000017988 15 1 -0.000087040 0.000031193 -0.000170429 16 1 -0.000017542 -0.000037542 -0.000058562 17 16 0.000722610 -0.000040826 0.000534697 18 8 0.000579815 0.000169954 0.001266080 19 8 0.000701144 0.001025361 -0.000494293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266080 RMS 0.000379988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026174409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.76115 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945087 0.161999 -0.595798 2 6 0 -1.953650 1.141871 -0.507657 3 6 0 -0.736369 0.852476 0.120317 4 6 0 -0.521031 -0.423317 0.681191 5 6 0 -1.519251 -1.403534 0.586272 6 6 0 -2.723762 -1.110249 -0.056191 7 1 0 0.220154 2.699168 -0.551923 8 1 0 -3.886146 0.384489 -1.095333 9 1 0 -2.123616 2.126038 -0.942221 10 6 0 0.366519 1.866210 0.165438 11 6 0 0.808123 -0.714962 1.275108 12 1 0 -1.349253 -2.396645 0.997385 13 1 0 -3.492140 -1.877553 -0.142987 14 1 0 1.006236 -0.110696 2.177243 15 1 0 0.500013 2.281058 1.185233 16 1 0 0.926003 -1.769892 1.574345 17 16 0 2.043557 -0.290740 -0.026416 18 8 0 1.644373 1.328584 -0.215788 19 8 0 1.707958 -1.109563 -1.185057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422398 1.399955 0.000000 4 C 2.801668 2.432195 1.410177 0.000000 5 C 2.425117 2.804366 2.433023 1.402240 0.000000 6 C 1.399562 2.422589 2.798781 2.422320 1.396289 7 H 4.056834 2.674426 2.185662 3.438000 4.599259 8 H 1.088407 2.157205 3.408506 3.890063 3.409841 9 H 2.156913 1.089183 2.162268 3.420960 3.893512 10 C 3.801387 2.522084 1.498684 2.509120 3.797954 11 C 4.284383 3.775377 2.485128 1.484737 2.522954 12 H 3.410510 3.892498 3.420769 2.163319 1.088201 13 H 2.159648 3.408352 3.888015 3.409042 2.156109 14 H 4.834984 4.187904 2.862747 2.160659 3.252799 15 H 4.419411 3.191251 2.168763 2.934320 4.244102 16 H 4.840151 4.594072 3.428482 2.169077 2.662663 17 S 5.041402 4.273363 3.009395 2.663718 3.782499 18 O 4.750628 3.614667 2.451036 2.926210 4.256323 19 O 4.859519 4.351460 3.395340 2.987007 3.693089 6 7 8 9 10 6 C 0.000000 7 H 4.839840 0.000000 8 H 2.159906 4.744969 0.000000 9 H 3.408633 2.444191 2.482529 0.000000 10 C 4.296308 1.108986 4.676558 2.737735 0.000000 11 C 3.795106 3.916637 5.372518 4.645744 2.844087 12 H 2.157340 5.552540 4.306972 4.981604 4.669897 13 H 1.089355 5.907177 2.485768 4.305854 5.385178 14 H 4.460967 3.995199 5.906807 4.952779 2.892189 15 H 4.840953 1.808549 5.294936 3.381349 1.109009 16 H 4.051489 4.999174 5.909765 5.550816 3.939452 17 S 4.837335 3.541258 6.062994 4.903555 2.738923 18 O 5.005395 2.004966 5.679045 3.919360 1.437806 19 O 4.573236 4.137735 5.790877 5.020861 3.532495 11 12 13 14 15 11 C 0.000000 12 H 2.749447 0.000000 13 H 4.674920 2.482312 0.000000 14 H 1.103736 3.487973 5.361030 0.000000 15 H 3.013162 5.033485 5.915700 2.638339 0.000000 16 H 1.102867 2.429504 4.741394 1.767160 4.091830 17 S 1.843970 4.122397 5.759819 2.442245 3.234928 18 O 2.664238 4.930610 6.055442 2.864497 2.044413 19 O 2.649118 3.970664 5.358801 3.577040 4.309723 16 17 18 19 16 H 0.000000 17 S 2.449337 0.000000 18 O 3.649820 1.678517 0.000000 19 O 2.943091 1.457925 2.624516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041268 0.8201296 0.6818761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5591092562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760772763364E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362958 0.000088995 0.000354277 2 6 -0.000099741 -0.000239405 -0.000332230 3 6 0.000061087 -0.000285145 -0.000567899 4 6 -0.000111228 -0.000225597 -0.000350287 5 6 -0.000378122 0.000062128 0.000247202 6 6 -0.000565000 0.000184273 0.000684514 7 1 0.000045093 -0.000116768 -0.000077390 8 1 -0.000032383 0.000019685 0.000058171 9 1 0.000001116 -0.000034340 -0.000047870 10 6 0.000004970 -0.000105550 -0.000684023 11 6 -0.000120478 -0.000386810 -0.000350542 12 1 -0.000039356 0.000016028 0.000038799 13 1 -0.000047637 0.000055824 0.000110853 14 1 -0.000025697 -0.000060581 -0.000017579 15 1 -0.000075846 0.000023622 -0.000165681 16 1 -0.000015427 -0.000033972 -0.000056930 17 16 0.000633635 -0.000025474 0.000452474 18 8 0.000457908 0.000152042 0.001139442 19 8 0.000670066 0.000911046 -0.000435300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139442 RMS 0.000338535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029706818 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.02691 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951404 0.163183 -0.590213 2 6 0 -1.954713 1.138567 -0.512990 3 6 0 -0.735493 0.847802 0.111068 4 6 0 -0.522388 -0.426576 0.675636 5 6 0 -1.525541 -1.402854 0.590569 6 6 0 -2.733034 -1.107186 -0.045046 7 1 0 0.223391 2.687192 -0.575640 8 1 0 -3.894434 0.387764 -1.085070 9 1 0 -2.122746 2.121193 -0.951855 10 6 0 0.365266 1.864156 0.154161 11 6 0 0.806184 -0.721483 1.269326 12 1 0 -1.357509 -2.394760 1.005412 13 1 0 -3.505928 -1.870960 -0.122121 14 1 0 1.001600 -0.121782 2.175333 15 1 0 0.484993 2.292684 1.170223 16 1 0 0.922810 -1.778028 1.563615 17 16 0 2.047493 -0.290714 -0.023461 18 8 0 1.651258 1.329726 -0.202343 19 8 0 1.716265 -1.098794 -1.190899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422966 1.400175 0.000000 4 C 2.801841 2.431884 1.410032 0.000000 5 C 2.424831 2.803721 2.433012 1.402381 0.000000 6 C 1.399547 2.422429 2.799379 2.422720 1.396233 7 H 4.055880 2.673257 2.185036 3.437648 4.598617 8 H 1.088404 2.157197 3.409001 3.890235 3.409653 9 H 2.156678 1.089216 2.162360 3.420672 3.892895 10 C 3.801014 2.520689 1.498834 2.511437 3.799863 11 C 4.284856 3.776108 2.486159 1.484770 2.522284 12 H 3.410220 3.891863 3.420667 2.163315 1.088213 13 H 2.159709 3.408269 3.888618 3.409424 2.156150 14 H 4.832773 4.189910 2.866841 2.159752 3.246392 15 H 4.409392 3.180779 2.167736 2.941735 4.246792 16 H 4.839092 4.593360 3.428534 2.168762 2.661202 17 S 5.051356 4.277866 3.009872 2.666736 3.792157 18 O 4.764008 3.624372 2.455007 2.929194 4.264710 19 O 4.872427 4.352175 3.390498 2.991220 3.711521 6 7 8 9 10 6 C 0.000000 7 H 4.839347 0.000000 8 H 2.159948 4.743772 0.000000 9 H 3.408399 2.442592 2.482217 0.000000 10 C 4.297444 1.109110 4.675519 2.734876 0.000000 11 C 3.795050 3.919516 5.373027 4.646836 2.850181 12 H 2.157170 5.552045 4.306802 4.980996 4.672360 13 H 1.089337 5.906797 2.485969 4.305686 5.386424 14 H 4.455176 4.007966 5.904321 4.956993 2.904136 15 H 4.836496 1.808897 5.281519 3.366442 1.109213 16 H 4.050064 5.000378 5.908640 5.550399 3.944987 17 S 4.849797 3.535558 6.074030 4.906129 2.739507 18 O 5.018496 2.005210 5.693962 3.928269 1.437528 19 O 4.594487 4.115933 5.805256 5.016320 3.523273 11 12 13 14 15 11 C 0.000000 12 H 2.747922 0.000000 13 H 4.674584 2.482217 0.000000 14 H 1.103937 3.478583 5.353104 0.000000 15 H 3.032851 5.039256 5.910459 2.665853 0.000000 16 H 1.102948 2.427304 4.739627 1.767359 4.113045 17 S 1.843287 4.132750 5.774720 2.440722 3.246572 18 O 2.662220 4.937930 6.070206 2.860468 2.042401 19 O 2.650155 3.993920 5.386077 3.577264 4.311966 16 17 18 19 16 H 0.000000 17 S 2.448637 0.000000 18 O 3.647928 1.677744 0.000000 19 O 2.945892 1.457950 2.622819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101873 0.8169585 0.6797106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4555978555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762574895061E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308161 0.000083725 0.000304865 2 6 -0.000089944 -0.000214048 -0.000291106 3 6 0.000051792 -0.000252491 -0.000488483 4 6 -0.000105264 -0.000202983 -0.000299968 5 6 -0.000338101 0.000066360 0.000233061 6 6 -0.000494740 0.000174134 0.000607354 7 1 0.000044736 -0.000113853 -0.000062241 8 1 -0.000026723 0.000017869 0.000049223 9 1 0.000001012 -0.000031539 -0.000041915 10 6 0.000014099 -0.000094220 -0.000614076 11 6 -0.000104585 -0.000358574 -0.000321250 12 1 -0.000035265 0.000016482 0.000035979 13 1 -0.000038934 0.000053135 0.000097856 14 1 -0.000021943 -0.000058293 -0.000017284 15 1 -0.000065265 0.000016319 -0.000161612 16 1 -0.000013520 -0.000029878 -0.000054471 17 16 0.000551794 -0.000015850 0.000383973 18 8 0.000352406 0.000135825 0.001018135 19 8 0.000626605 0.000807882 -0.000378039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018135 RMS 0.000299913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034039241 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.29267 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957535 0.164443 -0.584795 2 6 0 -1.955755 1.135300 -0.518223 3 6 0 -0.734685 0.843141 0.102077 4 6 0 -0.523790 -0.429821 0.670269 5 6 0 -1.531882 -1.402034 0.595078 6 6 0 -2.742170 -1.103968 -0.033928 7 1 0 0.226841 2.674696 -0.599696 8 1 0 -3.902363 0.391077 -1.075260 9 1 0 -2.121834 2.116369 -0.961374 10 6 0 0.364014 1.862037 0.142712 11 6 0 0.804289 -0.728265 1.263378 12 1 0 -1.365884 -2.392680 1.013768 13 1 0 -3.519469 -1.864146 -0.101403 14 1 0 0.997191 -0.133543 2.173440 15 1 0 0.470099 2.304581 1.154493 16 1 0 0.919649 -1.786534 1.552249 17 16 0 2.051366 -0.290633 -0.020585 18 8 0 1.657659 1.330779 -0.188851 19 8 0 1.724942 -1.088074 -1.196689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396624 0.000000 3 C 2.423528 1.400407 0.000000 4 C 2.802044 2.431592 1.409876 0.000000 5 C 2.424549 2.803064 2.432979 1.402534 0.000000 6 C 1.399537 2.422254 2.799952 2.423134 1.396169 7 H 4.054854 2.672097 2.184401 3.437191 4.597860 8 H 1.088402 2.157184 3.409497 3.890437 3.409466 9 H 2.156438 1.089249 2.162457 3.420393 3.892268 10 C 3.800497 2.519188 1.498979 2.513787 3.801738 11 C 4.285323 3.776879 2.487243 1.484803 2.521564 12 H 3.409932 3.891219 3.420546 2.163315 1.088226 13 H 2.159771 3.408169 3.889194 3.409818 2.156185 14 H 4.830788 4.192242 2.871210 2.158861 3.239831 15 H 4.399316 3.170167 2.166769 2.949447 4.249690 16 H 4.837957 4.592593 3.428558 2.168427 2.659703 17 S 5.061079 4.282282 3.010410 2.669847 3.801831 18 O 4.776728 3.633656 2.458809 2.931982 4.272703 19 O 4.885571 4.353301 3.386170 2.995934 3.730402 6 7 8 9 10 6 C 0.000000 7 H 4.838742 0.000000 8 H 2.159996 4.742510 0.000000 9 H 3.408159 2.441068 2.481912 0.000000 10 C 4.298461 1.109234 4.674307 2.731873 0.000000 11 C 3.794934 3.922325 5.373521 4.647974 2.856466 12 H 2.156990 5.551427 4.306630 4.980379 4.674816 13 H 1.089319 5.906286 2.486169 4.305512 5.387529 14 H 4.449384 4.021185 5.902110 4.961600 2.916695 15 H 4.832103 1.809237 5.267990 3.351184 1.109414 16 H 4.048552 5.001342 5.907418 5.549917 3.950645 17 S 4.862065 3.529509 6.084732 4.908599 2.740038 18 O 5.030954 2.005530 5.708118 3.936815 1.437250 19 O 4.615988 4.093794 5.819724 5.012137 3.514153 11 12 13 14 15 11 C 0.000000 12 H 2.746313 0.000000 13 H 4.674156 2.482112 0.000000 14 H 1.104136 3.468813 5.345101 0.000000 15 H 3.053145 5.045285 5.905270 2.694537 0.000000 16 H 1.103036 2.425085 4.737759 1.767560 4.134916 17 S 1.842630 4.143198 5.789359 2.439202 3.258274 18 O 2.660239 4.944923 6.084230 2.856725 2.040383 19 O 2.651225 4.017626 5.413481 3.577501 4.314255 16 17 18 19 16 H 0.000000 17 S 2.447920 0.000000 18 O 3.646057 1.676990 0.000000 19 O 2.948389 1.457974 2.621281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161527 0.8138338 0.6775759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3522617709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764170504520E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260118 0.000078350 0.000262962 2 6 -0.000082178 -0.000189669 -0.000250703 3 6 0.000044022 -0.000221073 -0.000417497 4 6 -0.000097757 -0.000181329 -0.000255933 5 6 -0.000297208 0.000067542 0.000213290 6 6 -0.000428259 0.000161438 0.000533065 7 1 0.000044629 -0.000111753 -0.000047637 8 1 -0.000021833 0.000016165 0.000041846 9 1 0.000000625 -0.000028662 -0.000036028 10 6 0.000024077 -0.000082592 -0.000550965 11 6 -0.000090082 -0.000327791 -0.000290555 12 1 -0.000030918 0.000016421 0.000032435 13 1 -0.000030905 0.000049941 0.000085420 14 1 -0.000018763 -0.000055373 -0.000017107 15 1 -0.000055332 0.000009143 -0.000158610 16 1 -0.000011794 -0.000025411 -0.000051333 17 16 0.000476474 -0.000010764 0.000325764 18 8 0.000261287 0.000121840 0.000904715 19 8 0.000574033 0.000713577 -0.000323128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904715 RMS 0.000263990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039502669 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.55844 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963503 0.165780 -0.579485 2 6 0 -1.956803 1.132088 -0.523300 3 6 0 -0.733937 0.838505 0.093326 4 6 0 -0.525216 -0.433043 0.665066 5 6 0 -1.538213 -1.401100 0.599715 6 6 0 -2.751132 -1.100629 -0.022887 7 1 0 0.230547 2.661590 -0.624251 8 1 0 -3.909995 0.394440 -1.065776 9 1 0 -2.120944 2.111602 -0.970673 10 6 0 0.362781 1.859855 0.131008 11 6 0 0.802438 -0.735270 1.257297 12 1 0 -1.374273 -2.390449 1.022301 13 1 0 -3.532704 -1.857170 -0.080925 14 1 0 0.992980 -0.145906 2.171569 15 1 0 0.455323 2.316853 1.137901 16 1 0 0.916515 -1.795350 1.540330 17 16 0 2.055175 -0.290514 -0.017761 18 8 0 1.663614 1.331739 -0.175289 19 8 0 1.733882 -1.077386 -1.202399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396550 0.000000 3 C 2.424087 1.400650 0.000000 4 C 2.802274 2.431315 1.409711 0.000000 5 C 2.424268 2.802395 2.432924 1.402701 0.000000 6 C 1.399533 2.422064 2.800504 2.423563 1.396098 7 H 4.053767 2.670968 2.183755 3.436607 4.596961 8 H 1.088399 2.157166 3.409994 3.890665 3.409278 9 H 2.156190 1.089281 2.162559 3.420119 3.891628 10 C 3.799849 2.517585 1.499122 2.516176 3.803590 11 C 4.285787 3.777693 2.488382 1.484838 2.520792 12 H 3.409644 3.890564 3.420405 2.163320 1.088240 13 H 2.159832 3.408052 3.889746 3.410224 2.156215 14 H 4.828996 4.194855 2.875830 2.157989 3.233137 15 H 4.389180 3.159368 2.165869 2.957526 4.252882 16 H 4.836753 4.591777 3.428557 2.168076 2.658172 17 S 5.070588 4.286646 3.011008 2.673010 3.811446 18 O 4.788845 3.642580 2.462454 2.934557 4.280273 19 O 4.898868 4.354780 3.382258 3.001021 3.749535 6 7 8 9 10 6 C 0.000000 7 H 4.838010 0.000000 8 H 2.160049 4.741203 0.000000 9 H 3.407912 2.439674 2.481611 0.000000 10 C 4.299373 1.109360 4.672938 2.728731 0.000000 11 C 3.794763 3.925040 5.374007 4.649161 2.862953 12 H 2.156802 5.550646 4.306455 4.979752 4.677269 13 H 1.089301 5.905628 2.486368 4.305330 5.388505 14 H 4.443592 4.034841 5.900131 4.966544 2.929866 15 H 4.827833 1.809571 5.254319 3.335471 1.109614 16 H 4.046964 5.002027 5.906113 5.549376 3.956430 17 S 4.874105 3.523068 6.095142 4.911026 2.740514 18 O 5.042779 2.005929 5.721592 3.945086 1.436972 19 O 4.637579 4.071143 5.834234 5.008296 3.505036 11 12 13 14 15 11 C 0.000000 12 H 2.744615 0.000000 13 H 4.673645 2.481998 0.000000 14 H 1.104332 3.458711 5.337037 0.000000 15 H 3.074118 5.051681 5.900200 2.724468 0.000000 16 H 1.103128 2.422851 4.735804 1.767760 4.157507 17 S 1.841991 4.153622 5.803687 2.437691 3.270083 18 O 2.658279 4.951531 6.097520 2.853230 2.038353 19 O 2.652307 4.041541 5.440836 3.577744 4.316547 16 17 18 19 16 H 0.000000 17 S 2.447188 0.000000 18 O 3.644199 1.676257 0.000000 19 O 2.950614 1.458000 2.619881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220383 0.8107680 0.6754756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2498864487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765573303296E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218046 0.000072907 0.000227333 2 6 -0.000075872 -0.000166365 -0.000211713 3 6 0.000037591 -0.000190817 -0.000354284 4 6 -0.000089120 -0.000160640 -0.000217458 5 6 -0.000256539 0.000066272 0.000189754 6 6 -0.000365917 0.000146733 0.000462386 7 1 0.000044871 -0.000110754 -0.000033212 8 1 -0.000017591 0.000014565 0.000035775 9 1 0.000000043 -0.000025722 -0.000030334 10 6 0.000034843 -0.000070579 -0.000494025 11 6 -0.000076879 -0.000295359 -0.000259290 12 1 -0.000026488 0.000015904 0.000028451 13 1 -0.000023611 0.000046302 0.000073660 14 1 -0.000016060 -0.000051933 -0.000017022 15 1 -0.000046015 0.000001876 -0.000157032 16 1 -0.000010224 -0.000020743 -0.000047672 17 16 0.000407349 -0.000009057 0.000275577 18 8 0.000182378 0.000110431 0.000800384 19 8 0.000515290 0.000626976 -0.000271276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800384 RMS 0.000230749 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 = 0.000000057 at pt 50 Maximum DWI gradient std dev = 0.046679110 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.82421 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969326 0.167193 -0.574229 2 6 0 -1.957888 1.128953 -0.528162 3 6 0 -0.733243 0.833909 0.084804 4 6 0 -0.526642 -0.436232 0.660001 5 6 0 -1.544471 -1.400079 0.604395 6 6 0 -2.759882 -1.097204 -0.011973 7 1 0 0.234568 2.647754 -0.649490 8 1 0 -3.917386 0.397861 -1.056497 9 1 0 -2.120144 2.106932 -0.979643 10 6 0 0.361589 1.857615 0.118956 11 6 0 0.800635 -0.742459 1.251114 12 1 0 -1.382568 -2.388114 1.030861 13 1 0 -3.545567 -1.850099 -0.060785 14 1 0 0.988944 -0.158786 2.169724 15 1 0 0.440653 2.329627 1.120275 16 1 0 0.913404 -1.804413 1.527948 17 16 0 2.058913 -0.290377 -0.014970 18 8 0 1.669158 1.332601 -0.161613 19 8 0 1.742974 -1.066716 -1.208005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396464 0.000000 3 C 2.424645 1.400905 0.000000 4 C 2.802526 2.431049 1.409536 0.000000 5 C 2.423986 2.801714 2.432851 1.402879 0.000000 6 C 1.399534 2.421863 2.801040 2.424004 1.396018 7 H 4.052627 2.669895 2.183090 3.435866 4.595885 8 H 1.088397 2.157143 3.410495 3.890915 3.409087 9 H 2.155936 1.089313 2.162666 3.419847 3.890976 10 C 3.799082 2.515886 1.499265 2.518614 3.805428 11 C 4.286251 3.778552 2.489578 1.484875 2.519967 12 H 3.409356 3.889898 3.420245 2.163329 1.088255 13 H 2.159894 3.407919 3.890277 3.410639 2.156239 14 H 4.827364 4.197700 2.880671 2.157137 3.226338 15 H 4.378975 3.148327 2.165041 2.966055 4.256472 16 H 4.835491 4.590920 3.428535 2.167714 2.656612 17 S 5.079895 4.290985 3.011662 2.676184 3.820920 18 O 4.800413 3.651205 2.465958 2.936896 4.287391 19 O 4.912227 4.356550 3.378665 3.006346 3.768716 6 7 8 9 10 6 C 0.000000 7 H 4.837134 0.000000 8 H 2.160107 4.739873 0.000000 9 H 3.407658 2.438474 2.481312 0.000000 10 C 4.300195 1.109489 4.671424 2.725449 0.000000 11 C 3.794538 3.927630 5.374488 4.650403 2.869656 12 H 2.156605 5.549656 4.306277 4.979114 4.679729 13 H 1.089281 5.904801 2.486567 4.305139 5.389370 14 H 4.437807 4.048916 5.898342 4.971762 2.943654 15 H 4.823751 1.809902 5.240473 3.319175 1.109813 16 H 4.045310 5.002385 5.904735 5.548787 3.962349 17 S 4.885875 3.516172 6.105293 4.913471 2.740933 18 O 5.053983 2.006416 5.734461 3.953172 1.436696 19 O 4.659092 4.047779 5.848728 5.004784 3.495820 11 12 13 14 15 11 C 0.000000 12 H 2.742821 0.000000 13 H 4.673052 2.481877 0.000000 14 H 1.104527 3.448330 5.328930 0.000000 15 H 3.095871 5.058578 5.895333 2.755752 0.000000 16 H 1.103223 2.420597 4.733770 1.767957 4.180907 17 S 1.841361 4.163899 5.817648 2.436194 3.282068 18 O 2.656313 4.957696 6.110082 2.849923 2.036301 19 O 2.653377 4.065418 5.467949 3.577982 4.318804 16 17 18 19 16 H 0.000000 17 S 2.446445 0.000000 18 O 3.642340 1.675550 0.000000 19 O 2.952596 1.458030 2.618608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278557 0.8077751 0.6734142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1492894658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766797265331E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181221 0.000067547 0.000196803 2 6 -0.000070510 -0.000144337 -0.000174904 3 6 0.000032449 -0.000161847 -0.000298208 4 6 -0.000079715 -0.000140928 -0.000183871 5 6 -0.000217306 0.000063078 0.000164215 6 6 -0.000308124 0.000130594 0.000396151 7 1 0.000045537 -0.000111111 -0.000018538 8 1 -0.000013893 0.000013067 0.000030761 9 1 -0.000000632 -0.000022754 -0.000024965 10 6 0.000046362 -0.000058246 -0.000442565 11 6 -0.000064932 -0.000262279 -0.000228195 12 1 -0.000022144 0.000014998 0.000024293 13 1 -0.000017129 0.000042302 0.000062694 14 1 -0.000013757 -0.000048107 -0.000016986 15 1 -0.000037234 -0.000005768 -0.000157186 16 1 -0.000008792 -0.000016054 -0.000043646 17 16 0.000344342 -0.000009682 0.000231984 18 8 0.000113570 0.000101852 0.000705457 19 8 0.000453129 0.000547674 -0.000223294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705457 RMS 0.000200288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056253498 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.08999 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975019 0.168681 -0.568975 2 6 0 -1.959035 1.125918 -0.532751 3 6 0 -0.732596 0.829369 0.076499 4 6 0 -0.528047 -0.439372 0.655055 5 6 0 -1.550592 -1.398999 0.609037 6 6 0 -2.768376 -1.093734 -0.001241 7 1 0 0.238970 2.633050 -0.675612 8 1 0 -3.924581 0.401346 -1.047308 9 1 0 -2.119494 2.102402 -0.988168 10 6 0 0.360461 1.855316 0.106455 11 6 0 0.798883 -0.749787 1.244866 12 1 0 -1.390663 -2.385724 1.039304 13 1 0 -3.557988 -1.843010 -0.041088 14 1 0 0.985062 -0.172092 2.167910 15 1 0 0.426076 2.343040 1.101416 16 1 0 0.910315 -1.813657 1.515201 17 16 0 2.062574 -0.290239 -0.012195 18 8 0 1.674327 1.333364 -0.147770 19 8 0 1.752097 -1.056052 -1.213484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425203 1.401171 0.000000 4 C 2.802794 2.430791 1.409352 0.000000 5 C 2.423700 2.801019 2.432763 1.403068 0.000000 6 C 1.399541 2.421650 2.801565 2.424456 1.395931 7 H 4.051446 2.668910 2.182401 3.434933 4.594591 8 H 1.088395 2.157115 3.411000 3.891182 3.408892 9 H 2.155673 1.089345 2.162779 3.419576 3.890311 10 C 3.798207 2.514094 1.499412 2.521111 3.807266 11 C 4.286717 3.779458 2.490832 1.484917 2.519085 12 H 3.409066 3.889220 3.420069 2.163340 1.088271 13 H 2.159957 3.407772 3.890794 3.411064 2.156258 14 H 4.825859 4.200727 2.885702 2.156309 3.219461 15 H 4.368695 3.136980 2.164295 2.975131 4.260575 16 H 4.834177 4.590029 3.428499 2.167347 2.655021 17 S 5.089004 4.295325 3.012369 2.679324 3.830175 18 O 4.811478 3.659585 2.469329 2.938974 4.294026 19 O 4.925545 4.358542 3.375289 3.011775 3.787737 6 7 8 9 10 6 C 0.000000 7 H 4.836095 0.000000 8 H 2.160169 4.738546 0.000000 9 H 3.407397 2.437546 2.481014 0.000000 10 C 4.300943 1.109621 4.669774 2.722027 0.000000 11 C 3.794261 3.930054 5.374969 4.651704 2.876587 12 H 2.156401 5.548399 4.306095 4.978465 4.682207 13 H 1.089261 5.903780 2.486765 4.304939 5.390141 14 H 4.432035 4.063384 5.896699 4.977190 2.958058 15 H 4.819936 1.810233 5.226415 3.302150 1.110012 16 H 4.043593 5.002356 5.903296 5.548163 3.968408 17 S 4.897326 3.508742 6.115209 4.915989 2.741290 18 O 5.064571 2.007001 5.746790 3.961157 1.436422 19 O 4.680345 4.023473 5.863131 5.001582 3.486396 11 12 13 14 15 11 C 0.000000 12 H 2.740923 0.000000 13 H 4.672381 2.481750 0.000000 14 H 1.104719 3.437730 5.320803 0.000000 15 H 3.118515 5.066123 5.890763 2.788506 0.000000 16 H 1.103321 2.418313 4.731662 1.768149 4.205215 17 S 1.840734 4.173913 5.831179 2.434717 3.294300 18 O 2.654309 4.963358 6.121915 2.846728 2.034218 19 O 2.654412 4.089012 5.494617 3.578206 4.320986 16 17 18 19 16 H 0.000000 17 S 2.445698 0.000000 18 O 3.640457 1.674874 0.000000 19 O 2.954367 1.458068 2.617462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336123 0.8048702 0.6713982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0513576291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767857021539E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149118 0.000062236 0.000170375 2 6 -0.000065444 -0.000123799 -0.000141013 3 6 0.000028501 -0.000134254 -0.000248836 4 6 -0.000069979 -0.000122440 -0.000154565 5 6 -0.000180526 0.000058521 0.000138393 6 6 -0.000255459 0.000113800 0.000335141 7 1 0.000046665 -0.000113030 -0.000003164 8 1 -0.000010654 0.000011667 0.000026587 9 1 -0.000001299 -0.000019808 -0.000020047 10 6 0.000058590 -0.000045746 -0.000395902 11 6 -0.000054219 -0.000229586 -0.000198011 12 1 -0.000018051 0.000013788 0.000020206 13 1 -0.000011540 0.000038048 0.000052645 14 1 -0.000011794 -0.000044051 -0.000016951 15 1 -0.000028889 -0.000014120 -0.000159315 16 1 -0.000007479 -0.000011525 -0.000039423 17 16 0.000287484 -0.000011729 0.000193970 18 8 0.000052954 0.000096231 0.000619777 19 8 0.000390256 0.000475796 -0.000179867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619777 RMS 0.000172806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069233589 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.35575 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980586 0.170241 -0.563683 2 6 0 -1.960262 1.123008 -0.537008 3 6 0 -0.731987 0.824906 0.068411 4 6 0 -0.529405 -0.442450 0.650215 5 6 0 -1.556515 -1.397887 0.613566 6 6 0 -2.776566 -1.090262 0.009252 7 1 0 0.243830 2.617318 -0.702804 8 1 0 -3.931610 0.404898 -1.038118 9 1 0 -2.119048 2.098059 -0.996141 10 6 0 0.359428 1.852956 0.093408 11 6 0 0.797188 -0.757209 1.238595 12 1 0 -1.398461 -2.383328 1.047499 13 1 0 -3.569895 -1.835982 -0.021948 14 1 0 0.981321 -0.185727 2.166132 15 1 0 0.411594 2.357223 1.081112 16 1 0 0.907249 -1.823012 1.502196 17 16 0 2.066146 -0.290118 -0.009422 18 8 0 1.679146 1.334026 -0.133707 19 8 0 1.761124 -1.045382 -1.218819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.425763 1.401448 0.000000 4 C 2.803074 2.430537 1.409158 0.000000 5 C 2.423410 2.800311 2.432663 1.403267 0.000000 6 C 1.399552 2.421428 2.802084 2.424918 1.395834 7 H 4.050235 2.668047 2.181681 3.433764 4.593032 8 H 1.088393 2.157082 3.411510 3.891461 3.408691 9 H 2.155400 1.089376 2.162898 3.419304 3.889632 10 C 3.797234 2.512212 1.499566 2.523678 3.809118 11 C 4.287184 3.780412 2.492146 1.484962 2.518144 12 H 3.408774 3.888531 3.419878 2.163354 1.088289 13 H 2.160021 3.407613 3.891300 3.411497 2.156271 14 H 4.824449 4.203887 2.890888 2.155506 3.212539 15 H 4.358340 3.125269 2.163640 2.984849 4.265314 16 H 4.832822 4.589118 3.428455 2.166979 2.653399 17 S 5.097905 4.299678 3.013118 2.682389 3.839132 18 O 4.822072 3.667762 2.472573 2.940765 4.300148 19 O 4.938699 4.360675 3.372022 3.017173 3.806392 6 7 8 9 10 6 C 0.000000 7 H 4.834870 0.000000 8 H 2.160235 4.737250 0.000000 9 H 3.407130 2.436980 2.480712 0.000000 10 C 4.301636 1.109759 4.668000 2.718462 0.000000 11 C 3.793933 3.932260 5.375448 4.653067 2.883756 12 H 2.156189 5.546814 4.305909 4.977805 4.684716 13 H 1.089240 5.902537 2.486963 4.304728 5.390839 14 H 4.426289 4.078203 5.895163 4.982764 2.973073 15 H 4.816472 1.810566 5.212114 3.284250 1.110210 16 H 4.041818 5.001868 5.901808 5.547518 3.974611 17 S 4.908405 3.500685 6.124895 4.918623 2.741574 18 O 5.074542 2.007696 5.758630 3.969108 1.436150 19 O 4.701149 3.997977 5.877344 4.998653 3.476644 11 12 13 14 15 11 C 0.000000 12 H 2.738915 0.000000 13 H 4.671631 2.481619 0.000000 14 H 1.104908 3.426974 5.312683 0.000000 15 H 3.142161 5.074471 5.886592 2.822845 0.000000 16 H 1.103420 2.415988 4.729482 1.768333 4.230527 17 S 1.840101 4.183552 5.844211 2.433264 3.306845 18 O 2.652230 4.968464 6.133015 2.843565 2.032094 19 O 2.655390 4.112088 5.520626 3.578406 4.323035 16 17 18 19 16 H 0.000000 17 S 2.444953 0.000000 18 O 3.638529 1.674234 0.000000 19 O 2.955965 1.458116 2.616442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393110 0.8020702 0.6694363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9570689856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768768151901E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121327 0.000057068 0.000147244 2 6 -0.000060261 -0.000105050 -0.000110787 3 6 0.000025738 -0.000108236 -0.000205822 4 6 -0.000060309 -0.000105366 -0.000129091 5 6 -0.000147212 0.000053126 0.000113824 6 6 -0.000208464 0.000097123 0.000280171 7 1 0.000048250 -0.000116632 0.000013320 8 1 -0.000007815 0.000010354 0.000023069 9 1 -0.000001862 -0.000016954 -0.000015699 10 6 0.000071359 -0.000033292 -0.000353396 11 6 -0.000044753 -0.000198335 -0.000169474 12 1 -0.000014352 0.000012379 0.000016401 13 1 -0.000006919 0.000033669 0.000043637 14 1 -0.000010121 -0.000039929 -0.000016876 15 1 -0.000020877 -0.000023491 -0.000163561 16 1 -0.000006284 -0.000007328 -0.000035176 17 16 0.000236975 -0.000014362 0.000160873 18 8 -0.000001046 0.000093600 0.000542961 19 8 0.000329281 0.000411655 -0.000141618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542961 RMS 0.000148595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086861765 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.62152 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986019 0.171867 -0.558326 2 6 0 -1.961578 1.120245 -0.540884 3 6 0 -0.731404 0.820536 0.060543 4 6 0 -0.530696 -0.445452 0.645479 5 6 0 -1.562186 -1.396770 0.617923 6 6 0 -2.784408 -1.086830 0.019448 7 1 0 0.249232 2.600396 -0.731214 8 1 0 -3.938483 0.408515 -1.028865 9 1 0 -2.118840 2.093945 -1.003468 10 6 0 0.358522 1.850525 0.079730 11 6 0 0.795558 -0.764681 1.232344 12 1 0 -1.405879 -2.380971 1.055339 13 1 0 -3.581220 -1.829095 -0.003474 14 1 0 0.977714 -0.199588 2.164398 15 1 0 0.397227 2.372281 1.059157 16 1 0 0.904213 -1.832413 1.489044 17 16 0 2.069616 -0.290031 -0.006643 18 8 0 1.683632 1.334588 -0.119375 19 8 0 1.769922 -1.034686 -1.223996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396139 0.000000 3 C 2.426326 1.401737 0.000000 4 C 2.803363 2.430285 1.408957 0.000000 5 C 2.423114 2.799591 2.432554 1.403474 0.000000 6 C 1.399567 2.421198 2.802598 2.425387 1.395729 7 H 4.049012 2.667350 2.180924 3.432311 4.591160 8 H 1.088392 2.157043 3.412026 3.891748 3.408482 9 H 2.155119 1.089407 2.163023 3.419030 3.888942 10 C 3.796178 2.510246 1.499729 2.526319 3.810997 11 C 4.287650 3.781412 2.493520 1.485013 2.517142 12 H 3.408480 3.887832 3.419675 2.163369 1.088308 13 H 2.160087 3.407442 3.891799 3.411937 2.156279 14 H 4.823110 4.207131 2.896195 2.154730 3.205609 15 H 4.347922 3.113147 2.163088 2.995294 4.270800 16 H 4.831435 4.588197 3.428410 2.166616 2.651747 17 S 5.106579 4.304046 3.013899 2.685338 3.847719 18 O 4.832209 3.675755 2.475686 2.942243 4.305725 19 O 4.951552 4.362851 3.368758 3.022413 3.824490 6 7 8 9 10 6 C 0.000000 7 H 4.833436 0.000000 8 H 2.160303 4.736021 0.000000 9 H 3.406856 2.436879 2.480407 0.000000 10 C 4.302290 1.109902 4.666115 2.714755 0.000000 11 C 3.793553 3.934181 5.375927 4.654494 2.891163 12 H 2.155971 5.544834 4.305719 4.977135 4.687268 13 H 1.089217 5.901048 2.487160 4.304508 5.391484 14 H 4.420585 4.093308 5.893701 4.988418 2.988679 15 H 4.813444 1.810903 5.197556 3.265346 1.110408 16 H 4.039991 5.000835 5.900282 5.546869 3.980952 17 S 4.919056 3.491901 6.134342 4.921398 2.741766 18 O 5.083888 2.008512 5.770005 3.977064 1.435879 19 O 4.721313 3.971040 5.891248 4.995943 3.466439 11 12 13 14 15 11 C 0.000000 12 H 2.736795 0.000000 13 H 4.670804 2.481484 0.000000 14 H 1.105096 3.416132 5.304606 0.000000 15 H 3.166890 5.083759 5.882924 2.858852 0.000000 16 H 1.103518 2.413616 4.727233 1.768509 4.256911 17 S 1.839458 4.192720 5.856678 2.431841 3.319747 18 O 2.650048 4.972968 6.143371 2.840359 2.029922 19 O 2.656294 4.134437 5.545763 3.578575 4.324871 16 17 18 19 16 H 0.000000 17 S 2.444215 0.000000 18 O 3.636537 1.673642 0.000000 19 O 2.957433 1.458176 2.615549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449498 0.7993922 0.6675396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8674721537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769547314017E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097578 0.000052068 0.000126847 2 6 -0.000054686 -0.000088343 -0.000084819 3 6 0.000024089 -0.000084064 -0.000168957 4 6 -0.000051069 -0.000089926 -0.000107132 5 6 -0.000118168 0.000047416 0.000091756 6 6 -0.000167683 0.000081361 0.000231984 7 1 0.000050222 -0.000121857 0.000031176 8 1 -0.000005361 0.000009133 0.000020066 9 1 -0.000002256 -0.000014282 -0.000011999 10 6 0.000084412 -0.000021091 -0.000314666 11 6 -0.000036575 -0.000169527 -0.000143327 12 1 -0.000011162 0.000010881 0.000013050 13 1 -0.000003303 0.000029333 0.000035780 14 1 -0.000008701 -0.000035904 -0.000016725 15 1 -0.000013113 -0.000034129 -0.000169864 16 1 -0.000005207 -0.000003617 -0.000031091 17 16 0.000193149 -0.000016938 0.000132362 18 8 -0.000049659 0.000093912 0.000474611 19 8 0.000272649 0.000355575 -0.000109052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474611 RMS 0.000128008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110468309 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.88727 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991304 0.173550 -0.552897 2 6 0 -1.962978 1.117648 -0.544345 3 6 0 -0.730839 0.816276 0.052908 4 6 0 -0.531901 -0.448363 0.640856 5 6 0 -1.567565 -1.395670 0.622067 6 6 0 -2.791862 -1.083477 0.029299 7 1 0 0.255253 2.582136 -0.760917 8 1 0 -3.945192 0.412186 -1.019525 9 1 0 -2.118880 2.090096 -1.010083 10 6 0 0.357782 1.848004 0.065369 11 6 0 0.793999 -0.772160 1.226159 12 1 0 -1.412861 -2.378687 1.062752 13 1 0 -3.591911 -1.822420 0.014238 14 1 0 0.974239 -0.213579 2.162721 15 1 0 0.383017 2.388259 1.035382 16 1 0 0.901216 -1.841797 1.475855 17 16 0 2.072970 -0.289989 -0.003854 18 8 0 1.687788 1.335053 -0.104746 19 8 0 1.778371 -1.023945 -1.229013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.426891 1.402036 0.000000 4 C 2.803655 2.430035 1.408748 0.000000 5 C 2.422813 2.798863 2.432439 1.403689 0.000000 6 C 1.399587 2.420963 2.803112 2.425859 1.395615 7 H 4.047801 2.666867 2.180126 3.430526 4.588928 8 H 1.088390 2.156999 3.412546 3.892039 3.408266 9 H 2.154829 1.089437 2.163152 3.418753 3.888242 10 C 3.795053 2.508206 1.499904 2.529036 3.812912 11 C 4.288114 3.782457 2.494950 1.485071 2.516084 12 H 3.408184 3.887125 3.419463 2.163385 1.088328 13 H 2.160154 3.407262 3.892293 3.412381 2.156281 14 H 4.821823 4.210417 2.901586 2.153986 3.198706 15 H 4.337466 3.100594 2.162651 3.006518 4.277116 16 H 4.830028 4.587279 3.428372 2.166266 2.650069 17 S 5.114996 4.308416 3.014695 2.688138 3.855880 18 O 4.841883 3.683559 2.478657 2.943385 4.310735 19 O 4.963963 4.364961 3.365393 3.027386 3.841871 6 7 8 9 10 6 C 0.000000 7 H 4.831777 0.000000 8 H 2.160373 4.734902 0.000000 9 H 3.406579 2.437354 2.480097 0.000000 10 C 4.302922 1.110050 4.664135 2.710916 0.000000 11 C 3.793125 3.935737 5.376403 4.655980 2.898789 12 H 2.155746 5.542395 4.305526 4.976457 4.689868 13 H 1.089193 5.899293 2.487356 4.304281 5.392096 14 H 4.414944 4.108604 5.892290 4.994096 3.004834 15 H 4.810926 1.811243 5.182751 3.245354 1.110603 16 H 4.038119 4.999160 5.898732 5.546229 3.987408 17 S 4.929231 3.482290 6.143526 4.924318 2.741837 18 O 5.092595 2.009461 5.780915 3.985028 1.435609 19 O 4.740668 3.942439 5.904705 4.993370 3.455660 11 12 13 14 15 11 C 0.000000 12 H 2.734568 0.000000 13 H 4.669904 2.481345 0.000000 14 H 1.105282 3.405270 5.296610 0.000000 15 H 3.192734 5.094085 5.879848 2.896550 0.000000 16 H 1.103615 2.411194 4.724923 1.768674 4.284381 17 S 1.838800 4.201348 5.868522 2.430451 3.333011 18 O 2.647738 4.976840 6.152968 2.837044 2.027698 19 O 2.657114 4.155897 5.569844 3.578712 4.326388 16 17 18 19 16 H 0.000000 17 S 2.443492 0.000000 18 O 3.634470 1.673112 0.000000 19 O 2.958817 1.458251 2.614776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505228 0.7968519 0.6657209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7836011374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770212147252E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077706 0.000047331 0.000108921 2 6 -0.000048731 -0.000073887 -0.000063451 3 6 0.000023473 -0.000062052 -0.000138105 4 6 -0.000042580 -0.000076311 -0.000088508 5 6 -0.000093923 0.000041849 0.000073066 6 6 -0.000133479 0.000067231 0.000191121 7 1 0.000052429 -0.000128412 0.000050389 8 1 -0.000003297 0.000008010 0.000017483 9 1 -0.000002448 -0.000011881 -0.000008985 10 6 0.000097281 -0.000009410 -0.000279624 11 6 -0.000029693 -0.000144021 -0.000120298 12 1 -0.000008547 0.000009412 0.000010263 13 1 -0.000000676 0.000025223 0.000029154 14 1 -0.000007499 -0.000032139 -0.000016484 15 1 -0.000005558 -0.000046103 -0.000177892 16 1 -0.000004261 -0.000000501 -0.000027368 17 16 0.000156128 -0.000019068 0.000108029 18 8 -0.000093504 0.000096776 0.000414373 19 8 0.000222592 0.000307954 -0.000082083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414373 RMS 0.000111369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140985460 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.15303 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996417 0.175279 -0.547409 2 6 0 -1.964445 1.115227 -0.547379 3 6 0 -0.730278 0.812137 0.045520 4 6 0 -0.533012 -0.451177 0.636359 5 6 0 -1.572631 -1.394600 0.625985 6 6 0 -2.798906 -1.080227 0.038770 7 1 0 0.261957 2.562427 -0.791878 8 1 0 -3.951715 0.415897 -1.010116 9 1 0 -2.119153 2.086530 -1.015965 10 6 0 0.357244 1.845363 0.050314 11 6 0 0.792520 -0.779612 1.220077 12 1 0 -1.419382 -2.376499 1.069713 13 1 0 -3.601939 -1.816004 0.031125 14 1 0 0.970901 -0.227622 2.161110 15 1 0 0.369035 2.405124 1.009684 16 1 0 0.898271 -1.851114 1.462715 17 16 0 2.076198 -0.289998 -0.001055 18 8 0 1.691603 1.335427 -0.089819 19 8 0 1.786377 -1.013135 -1.233873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395875 0.000000 3 C 2.427455 1.402341 0.000000 4 C 2.803947 2.429786 1.408534 0.000000 5 C 2.422507 2.798130 2.432321 1.403909 0.000000 6 C 1.399611 2.420726 2.803624 2.426333 1.395494 7 H 4.046633 2.666652 2.179285 3.428360 4.586296 8 H 1.088388 2.156949 3.413067 3.892330 3.408044 9 H 2.154534 1.089466 2.163285 3.418476 3.887538 10 C 3.793876 2.506108 1.500095 2.531818 3.814862 11 C 4.288574 3.783540 2.496430 1.485137 2.514974 12 H 3.407887 3.886416 3.419245 2.163403 1.088350 13 H 2.160224 3.407076 3.892784 3.412825 2.156278 14 H 4.820582 4.213716 2.907031 2.153275 3.191864 15 H 4.327009 3.087621 2.162338 3.018529 4.284296 16 H 4.828609 4.586371 3.428341 2.165931 2.648373 17 S 5.123125 4.312763 3.015490 2.690771 3.863583 18 O 4.851068 3.691143 2.481463 2.944181 4.315165 19 O 4.975809 4.366905 3.361847 3.032017 3.858435 6 7 8 9 10 6 C 0.000000 7 H 4.829885 0.000000 8 H 2.160443 4.733947 0.000000 9 H 3.406300 2.438520 2.479785 0.000000 10 C 4.303544 1.110202 4.662083 2.706964 0.000000 11 C 3.792651 3.936837 5.376874 4.657520 2.906597 12 H 2.155517 5.539442 4.305331 4.975777 4.692515 13 H 1.089169 5.897261 2.487550 4.304047 5.392690 14 H 4.409388 4.123968 5.890919 4.999753 3.021473 15 H 4.808970 1.811584 5.167736 3.224257 1.110793 16 H 4.036212 4.996742 5.897168 5.545606 3.993937 17 S 4.938895 3.471772 6.152416 4.927362 2.741753 18 O 5.100646 2.010548 5.791332 3.992964 1.435335 19 O 4.759090 3.912015 5.917592 4.990849 3.444208 11 12 13 14 15 11 C 0.000000 12 H 2.732246 0.000000 13 H 4.668939 2.481205 0.000000 14 H 1.105466 3.394447 5.288729 0.000000 15 H 3.219650 5.105483 5.877426 2.935877 0.000000 16 H 1.103709 2.408733 4.722561 1.768829 4.312875 17 S 1.838127 4.209407 5.879709 2.429100 3.346592 18 O 2.645292 4.980074 6.161797 2.833587 2.025425 19 O 2.657847 4.176381 5.592742 3.578818 4.327459 16 17 18 19 16 H 0.000000 17 S 2.442788 0.000000 18 O 3.632325 1.672662 0.000000 19 O 2.960156 1.458343 2.614113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560231 0.7944606 0.6639918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7063323447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770780925209E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061655 0.000042934 0.000093515 2 6 -0.000042581 -0.000061758 -0.000046649 3 6 0.000023680 -0.000042418 -0.000113174 4 6 -0.000035176 -0.000064832 -0.000073139 5 6 -0.000074541 0.000036821 0.000058192 6 6 -0.000106013 0.000055371 0.000157746 7 1 0.000054626 -0.000135712 0.000070552 8 1 -0.000001635 0.000007003 0.000015279 9 1 -0.000002449 -0.000009819 -0.000006644 10 6 0.000109308 0.000001363 -0.000248499 11 6 -0.000024113 -0.000122511 -0.000100889 12 1 -0.000006514 0.000008080 0.000008065 13 1 0.000001055 0.000021518 0.000023777 14 1 -0.000006526 -0.000028795 -0.000016204 15 1 0.000001756 -0.000059194 -0.000187002 16 1 -0.000003459 0.000001989 -0.000024102 17 16 0.000126079 -0.000020356 0.000087883 18 8 -0.000132571 0.000101552 0.000361951 19 8 0.000180730 0.000268764 -0.000060656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361951 RMS 0.000098839 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178177265 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.41878 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001341 0.177047 -0.541884 2 6 0 -1.965953 1.112985 -0.550000 3 6 0 -0.729717 0.808123 0.038390 4 6 0 -0.534026 -0.453894 0.632005 5 6 0 -1.577386 -1.393565 0.629687 6 6 0 -2.805539 -1.077090 0.047852 7 1 0 0.269383 2.541214 -0.823949 8 1 0 -3.958025 0.419633 -1.000678 9 1 0 -2.119620 2.083253 -1.021133 10 6 0 0.356937 1.842566 0.034605 11 6 0 0.791125 -0.787014 1.214121 12 1 0 -1.425459 -2.374413 1.076241 13 1 0 -3.611318 -1.809862 0.047175 14 1 0 0.967699 -0.241665 2.159570 15 1 0 0.355365 2.422749 0.982050 16 1 0 0.895390 -1.860335 1.449675 17 16 0 2.079296 -0.290057 0.001752 18 8 0 1.695053 1.335719 -0.074631 19 8 0 1.793898 -1.002238 -1.238582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.428013 1.402649 0.000000 4 C 2.804237 2.429539 1.408317 0.000000 5 C 2.422199 2.797399 2.432201 1.404132 0.000000 6 C 1.399638 2.420488 2.804132 2.426805 1.395367 7 H 4.045550 2.666760 2.178402 3.425775 4.583240 8 H 1.088387 2.156896 3.413585 3.892618 3.407818 9 H 2.154236 1.089495 2.163418 3.418199 3.886835 10 C 3.792667 2.503971 1.500301 2.534645 3.816840 11 C 4.289028 3.784653 2.497952 1.485211 2.513823 12 H 3.407591 3.885710 3.419024 2.163422 1.088373 13 H 2.160294 3.406887 3.893269 3.413269 2.156270 14 H 4.819383 4.217009 2.912504 2.152597 3.185102 15 H 4.316599 3.074277 2.162155 3.031273 4.292311 16 H 4.827187 4.585479 3.428317 2.165615 2.646672 17 S 5.130945 4.317059 3.016272 2.693235 3.870834 18 O 4.859728 3.698452 2.484077 2.944629 4.319017 19 O 4.987025 4.368614 3.358079 3.036281 3.874161 6 7 8 9 10 6 C 0.000000 7 H 4.827764 0.000000 8 H 2.160514 4.733214 0.000000 9 H 3.406021 2.440481 2.479472 0.000000 10 C 4.304163 1.110355 4.659984 2.702933 0.000000 11 C 3.792139 3.937390 5.377337 4.659102 2.914527 12 H 2.155285 5.535936 4.305134 4.975100 4.695194 13 H 1.089144 5.894960 2.487740 4.303811 5.393277 14 H 4.403932 4.139256 5.889588 5.005363 3.038507 15 H 4.807589 1.811921 5.152574 3.202117 1.110975 16 H 4.034285 4.993483 5.895602 5.545003 4.000478 17 S 4.948047 3.460298 6.160988 4.930496 2.741475 18 O 5.108031 2.011772 5.801212 4.000800 1.435054 19 O 4.776540 3.879706 5.929834 4.988302 3.432022 11 12 13 14 15 11 C 0.000000 12 H 2.729851 0.000000 13 H 4.667920 2.481063 0.000000 14 H 1.105648 3.383699 5.280989 0.000000 15 H 3.247510 5.117906 5.875675 2.976677 0.000000 16 H 1.103800 2.406256 4.720165 1.768974 4.342246 17 S 1.837441 4.216915 5.890243 2.427790 3.360392 18 O 2.642719 4.982688 6.169853 2.829989 2.023110 19 O 2.658501 4.195894 5.614426 3.578898 4.327946 16 17 18 19 16 H 0.000000 17 S 2.442107 0.000000 18 O 3.630114 1.672311 0.000000 19 O 2.961481 1.458452 2.613540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614479 0.7922212 0.6623596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6361779100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771271984512E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049223 0.000039236 0.000080777 2 6 -0.000036840 -0.000051953 -0.000034023 3 6 0.000024560 -0.000025587 -0.000093844 4 6 -0.000028976 -0.000055419 -0.000060987 5 6 -0.000059957 0.000032517 0.000046966 6 6 -0.000084899 0.000045950 0.000131759 7 1 0.000056530 -0.000142931 0.000090813 8 1 -0.000000389 0.000006146 0.000013454 9 1 -0.000002309 -0.000008130 -0.000004899 10 6 0.000119827 0.000010862 -0.000221880 11 6 -0.000019777 -0.000105335 -0.000085419 12 1 -0.000005024 0.000006954 0.000006422 13 1 0.000002048 0.000018361 0.000019599 14 1 -0.000005765 -0.000025989 -0.000015940 15 1 0.000008733 -0.000072891 -0.000196234 16 1 -0.000002814 0.000003885 -0.000021429 17 16 0.000102791 -0.000020833 0.000071889 18 8 -0.000166481 0.000107330 0.000317107 19 8 0.000147965 0.000237827 -0.000044132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317107 RMS 0.000090239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219983587 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.68453 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006071 0.178854 -0.536344 2 6 0 -1.967481 1.110921 -0.552237 3 6 0 -0.729154 0.804228 0.031522 4 6 0 -0.534953 -0.456522 0.627796 5 6 0 -1.581859 -1.392563 0.633198 6 6 0 -2.811790 -1.074056 0.056564 7 1 0 0.277535 2.518503 -0.856881 8 1 0 -3.964109 0.423395 -0.991253 9 1 0 -2.120235 2.080258 -1.025641 10 6 0 0.356879 1.839569 0.018320 11 6 0 0.789809 -0.794362 1.208289 12 1 0 -1.431142 -2.372423 1.082380 13 1 0 -3.620098 -1.803976 0.062431 14 1 0 0.964628 -0.255697 2.158098 15 1 0 0.342102 2.440926 0.952557 16 1 0 0.892578 -1.869451 1.436737 17 16 0 2.082274 -0.290154 0.004568 18 8 0 1.698103 1.335939 -0.059254 19 8 0 1.800967 -0.991244 -1.243147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.428562 1.402957 0.000000 4 C 2.804523 2.429299 1.408101 0.000000 5 C 2.421892 2.796676 2.432080 1.404356 0.000000 6 C 1.399667 2.420252 2.804630 2.427271 1.395236 7 H 4.044597 2.667244 2.177480 3.422744 4.579751 8 H 1.088385 2.156839 3.414094 3.892902 3.407589 9 H 2.153939 1.089522 2.163550 3.417927 3.886140 10 C 3.791445 2.501822 1.500524 2.537490 3.818830 11 C 4.289475 3.785789 2.499504 1.485295 2.512645 12 H 3.407299 3.885012 3.418802 2.163442 1.088396 13 H 2.160365 3.406698 3.893744 3.413707 2.156259 14 H 4.818225 4.220287 2.917990 2.151952 3.178424 15 H 4.306280 3.060635 2.162099 3.044650 4.301076 16 H 4.825771 4.584602 3.428296 2.165318 2.644983 17 S 5.138463 4.321291 3.017040 2.695546 3.877674 18 O 4.867824 3.705424 2.486470 2.944739 4.322310 19 O 4.997631 4.370087 3.354105 3.040210 3.889119 6 7 8 9 10 6 C 0.000000 7 H 4.825432 0.000000 8 H 2.160583 4.732767 0.000000 9 H 3.405747 2.443325 2.479163 0.000000 10 C 4.304781 1.110506 4.657868 2.698866 0.000000 11 C 3.791598 3.937312 5.377793 4.660712 2.922506 12 H 2.155051 5.531860 4.304937 4.974432 4.697884 13 H 1.089119 5.892411 2.487927 4.303576 5.393859 14 H 4.398578 4.154321 5.888296 5.010914 3.055838 15 H 4.806759 1.812250 5.137342 3.179064 1.111146 16 H 4.032354 4.989299 5.894039 5.544416 4.006958 17 S 4.956719 3.447859 6.169243 4.933686 2.740966 18 O 5.114746 2.013127 5.810508 4.008443 1.434762 19 O 4.793082 3.845566 5.941445 4.985705 3.419092 11 12 13 14 15 11 C 0.000000 12 H 2.727408 0.000000 13 H 4.666861 2.480919 0.000000 14 H 1.105829 3.373041 5.273395 0.000000 15 H 3.276114 5.131235 5.874568 3.018715 0.000000 16 H 1.103888 2.403794 4.717759 1.769111 4.372277 17 S 1.836746 4.223933 5.900174 2.426523 3.374267 18 O 2.640046 4.984722 6.177146 2.826295 2.020766 19 O 2.659087 4.214530 5.634982 3.578961 4.327724 16 17 18 19 16 H 0.000000 17 S 2.441447 0.000000 18 O 3.627863 1.672076 0.000000 19 O 2.962803 1.458579 2.613038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668028 0.7901260 0.6608235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5731201843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771703043084E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040235 0.000036276 0.000070971 2 6 -0.000031772 -0.000044210 -0.000024775 3 6 0.000025670 -0.000011625 -0.000079816 4 6 -0.000024087 -0.000048249 -0.000051855 5 6 -0.000049448 0.000029094 0.000038930 6 6 -0.000069605 0.000039070 0.000112462 7 1 0.000057881 -0.000149211 0.000110106 8 1 0.000000465 0.000005469 0.000012028 9 1 -0.000002099 -0.000006802 -0.000003636 10 6 0.000128280 0.000018700 -0.000200484 11 6 -0.000016563 -0.000092498 -0.000073866 12 1 -0.000003994 0.000006054 0.000005249 13 1 0.000002499 0.000015828 0.000016511 14 1 -0.000005214 -0.000023812 -0.000015780 15 1 0.000015230 -0.000086482 -0.000204575 16 1 -0.000002333 0.000005296 -0.000019407 17 16 0.000085731 -0.000020625 0.000060043 18 8 -0.000194703 0.000113109 0.000279638 19 8 0.000124297 0.000214621 -0.000031743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279638 RMS 0.000084979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262473708 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 11.95028 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010623 0.180712 -0.530796 2 6 0 -1.969016 1.109032 -0.554124 3 6 0 -0.728599 0.800443 0.024904 4 6 0 -0.535811 -0.459079 0.623720 5 6 0 -1.586096 -1.391590 0.636545 6 6 0 -2.817712 -1.071098 0.064946 7 1 0 0.286384 2.494359 -0.890376 8 1 0 -3.969978 0.427199 -0.981858 9 1 0 -2.120957 2.077536 -1.029550 10 6 0 0.357074 1.836328 0.001558 11 6 0 0.788564 -0.801664 1.202555 12 1 0 -1.436502 -2.370520 1.088179 13 1 0 -3.628367 -1.798299 0.076980 14 1 0 0.961663 -0.269744 2.156680 15 1 0 0.329331 2.459400 0.921344 16 1 0 0.889838 -1.878478 1.423856 17 16 0 2.085151 -0.290271 0.007398 18 8 0 1.700716 1.336098 -0.043789 19 8 0 1.807688 -0.980161 -1.247567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429094 1.403259 0.000000 4 C 2.804805 2.429067 1.407886 0.000000 5 C 2.421589 2.795967 2.431957 1.404578 0.000000 6 C 1.399697 2.420021 2.805113 2.427729 1.395105 7 H 4.043823 2.668150 2.176529 3.419252 4.575835 8 H 1.088383 2.156781 3.414589 3.893183 3.407362 9 H 2.153649 1.089549 2.163678 3.417661 3.885459 10 C 3.790230 2.499688 1.500763 2.540319 3.820808 11 C 4.289917 3.786942 2.501078 1.485390 2.511452 12 H 3.407011 3.884330 3.418580 2.163463 1.088419 13 H 2.160436 3.406510 3.894204 3.414138 2.156246 14 H 4.817104 4.223548 2.923483 2.151335 3.171817 15 H 4.296094 3.046785 2.162166 3.058525 4.310464 16 H 4.824367 4.583739 3.428268 2.165037 2.643325 17 S 5.145715 4.325463 3.017806 2.697738 3.884171 18 O 4.875326 3.711999 2.488617 2.944534 4.325075 19 O 5.007744 4.371394 3.349998 3.043884 3.903451 6 7 8 9 10 6 C 0.000000 7 H 4.822917 0.000000 8 H 2.160651 4.732667 0.000000 9 H 3.405479 2.447121 2.478864 0.000000 10 C 4.305393 1.110652 4.655764 2.694811 0.000000 11 C 3.791038 3.936536 5.378242 4.662339 2.930457 12 H 2.154819 5.527211 4.304741 4.973778 4.700556 13 H 1.089095 5.889648 2.488107 4.303346 5.394436 14 H 4.393312 4.169030 5.887039 5.016406 3.073372 15 H 4.806424 1.812566 5.122117 3.155269 1.111304 16 H 4.030437 4.984127 5.892488 5.543837 4.013296 17 S 4.964984 3.434491 6.177215 4.936914 2.740202 18 O 5.120801 2.014600 5.819179 4.015799 1.434454 19 O 4.808876 3.809756 5.952537 4.983101 3.405466 11 12 13 14 15 11 C 0.000000 12 H 2.724942 0.000000 13 H 4.665777 2.480773 0.000000 14 H 1.106010 3.362462 5.265929 0.000000 15 H 3.305226 5.145302 5.874038 3.061719 0.000000 16 H 1.103973 2.401383 4.715366 1.769241 4.402712 17 S 1.836045 4.230551 5.909592 2.425296 3.388052 18 O 2.637314 4.986232 6.183700 2.822586 2.018412 19 O 2.659620 4.232444 5.654597 3.579016 4.326696 16 17 18 19 16 H 0.000000 17 S 2.440804 0.000000 18 O 3.625603 1.671971 0.000000 19 O 2.964106 1.458722 2.612581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721038 0.7881569 0.6593737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5165890095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772090548334E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034272 0.000034319 0.000064127 2 6 -0.000027764 -0.000038258 -0.000018057 3 6 0.000026770 -0.000000604 -0.000070471 4 6 -0.000020409 -0.000043085 -0.000045500 5 6 -0.000042427 0.000026500 0.000033382 6 6 -0.000059145 0.000034408 0.000099028 7 1 0.000058521 -0.000153925 0.000127462 8 1 0.000000994 0.000004987 0.000011017 9 1 -0.000001880 -0.000005782 -0.000002734 10 6 0.000134394 0.000024563 -0.000184834 11 6 -0.000014299 -0.000083721 -0.000065930 12 1 -0.000003332 0.000005361 0.000004442 13 1 0.000002592 0.000013905 0.000014352 14 1 -0.000004861 -0.000022295 -0.000015806 15 1 0.000021107 -0.000099267 -0.000211256 16 1 -0.000002004 0.000006354 -0.000018028 17 16 0.000074102 -0.000019885 0.000052256 18 8 -0.000217005 0.000118059 0.000249262 19 8 0.000108920 0.000198367 -0.000022712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249262 RMS 0.000082200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300996106 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 12.21604 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820340 0.158507 -0.747975 2 6 0 -1.980061 1.183216 -0.479117 3 6 0 -0.805959 1.011792 0.374712 4 6 0 -0.531283 -0.326070 0.904006 5 6 0 -1.470046 -1.393696 0.560431 6 6 0 -2.556644 -1.162950 -0.211507 7 1 0 -0.006681 2.972449 0.010814 8 1 0 -3.703081 0.286567 -1.370772 9 1 0 -2.154115 2.181313 -0.882298 10 6 0 0.070873 2.040089 0.556352 11 6 0 0.625318 -0.610875 1.579963 12 1 0 -1.256394 -2.385592 0.957793 13 1 0 -3.260943 -1.957605 -0.457932 14 1 0 1.205080 0.140977 2.102471 15 1 0 0.847651 2.051216 1.313102 16 1 0 0.860349 -1.616592 1.904117 17 16 0 2.028599 -0.270977 -0.276192 18 8 0 1.741484 1.136419 -0.436783 19 8 0 1.777494 -1.375388 -1.139797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352177 0.000000 3 C 2.458913 1.461823 0.000000 4 C 2.864200 2.507974 1.464743 0.000000 5 C 2.438147 2.825112 2.502374 1.462582 0.000000 6 C 1.450374 2.430753 2.852727 2.459029 1.352711 7 H 4.051013 2.708434 2.148359 3.457344 4.637536 8 H 1.087890 2.137247 3.459188 3.950980 3.396951 9 H 2.133926 1.090434 2.182975 3.480148 3.915368 10 C 3.687917 2.452092 1.363533 2.466204 3.763686 11 C 4.228925 3.774464 2.476738 1.369583 2.458211 12 H 3.439188 3.914690 3.476361 2.184104 1.089679 13 H 2.180869 3.392030 3.941771 3.459454 2.135970 14 H 4.932480 4.230364 2.790653 2.160881 3.448102 15 H 4.613518 3.458530 2.166888 2.778544 4.219675 16 H 4.871554 4.646144 3.467572 2.145299 2.699243 17 S 4.890731 4.269099 3.178661 2.819379 3.768415 18 O 4.675830 3.722079 2.676475 3.016961 4.208306 19 O 4.862760 4.593710 3.829698 3.257092 3.665736 6 7 8 9 10 6 C 0.000000 7 H 4.863462 0.000000 8 H 2.181585 4.773480 0.000000 9 H 3.434543 2.456627 2.495588 0.000000 10 C 4.213420 1.083015 4.585997 2.653343 0.000000 11 C 3.693106 3.962558 5.314817 4.645890 2.895307 12 H 2.133721 5.582755 4.306846 5.004843 4.637828 13 H 1.090064 5.925823 2.462737 4.305322 5.302012 14 H 4.604920 3.722987 6.014537 4.935181 2.698803 15 H 4.923873 1.809560 5.570128 3.721197 1.084518 16 H 4.044440 5.039408 5.930582 5.592422 3.976312 17 S 4.671643 3.839863 5.861835 4.886326 3.141154 18 O 4.879728 2.574380 5.589084 4.057829 2.143334 19 O 4.437522 4.838478 5.731679 5.307916 4.177913 11 12 13 14 15 11 C 0.000000 12 H 2.660367 0.000000 13 H 4.590176 2.491117 0.000000 14 H 1.083707 3.708462 5.559233 0.000000 15 H 2.684656 4.923263 6.007308 2.097587 0.000000 16 H 1.082488 2.442844 4.762416 1.802008 3.715142 17 S 2.351603 4.097010 5.554907 2.550672 3.051733 18 O 2.892426 4.830804 5.881981 2.779648 2.167461 19 O 3.051079 3.824247 5.117593 3.624820 4.315430 16 17 18 19 16 H 0.000000 17 S 2.815890 0.000000 18 O 3.719580 1.445333 0.000000 19 O 3.188220 1.424286 2.608581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487508 0.8073782 0.6867566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6974602557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= 0.012934 0.005900 0.008283 Rot= 0.999984 -0.005555 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553464655422E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066673 -0.000146316 -0.000079158 2 6 -0.000114637 0.000091933 0.000047340 3 6 -0.000465999 -0.000011521 0.000173722 4 6 -0.000349159 0.000119519 0.000082537 5 6 0.000061348 -0.000032488 0.000014710 6 6 -0.000049203 -0.000013854 -0.000111256 7 1 -0.000212710 0.000094270 0.000216639 8 1 0.000005031 -0.000016384 -0.000018547 9 1 -0.000019992 -0.000000942 -0.000010619 10 6 -0.000866044 0.000836268 0.000961928 11 6 -0.000617089 0.000090051 0.001209158 12 1 0.000001527 -0.000007873 -0.000009965 13 1 0.000004593 -0.000004917 -0.000012575 14 1 -0.000072299 -0.000054989 -0.000004950 15 1 -0.000149705 0.000059830 -0.000107416 16 1 -0.000089050 0.000014147 0.000135044 17 16 0.001137977 -0.000572980 -0.001533257 18 8 0.001657491 -0.000077765 -0.000834668 19 8 0.000204593 -0.000365990 -0.000118667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657491 RMS 0.000467935 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 = 0.000003423 at pt 16 Maximum DWI gradient std dev = 0.075538387 at pt 19 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.26572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820773 0.158246 -0.749142 2 6 0 -1.983112 1.183561 -0.479259 3 6 0 -0.808587 1.015303 0.377323 4 6 0 -0.532300 -0.325760 0.907182 5 6 0 -1.470707 -1.394464 0.559709 6 6 0 -2.556297 -1.164194 -0.212177 7 1 0 -0.031629 2.986449 0.033828 8 1 0 -3.702794 0.284350 -1.373469 9 1 0 -2.157401 2.181456 -0.882953 10 6 0 0.055067 2.048528 0.567945 11 6 0 0.614006 -0.609659 1.593878 12 1 0 -1.256152 -2.386411 0.956620 13 1 0 -3.260273 -1.958674 -0.459874 14 1 0 1.204533 0.143459 2.101627 15 1 0 0.847710 2.052716 1.307470 16 1 0 0.850458 -1.614358 1.919431 17 16 0 2.033728 -0.272205 -0.283464 18 8 0 1.757586 1.132579 -0.444113 19 8 0 1.779427 -1.378780 -1.140982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351215 0.000000 3 C 2.460155 1.463405 0.000000 4 C 2.866144 2.511001 1.468174 0.000000 5 C 2.438581 2.826345 2.505722 1.464061 0.000000 6 C 1.451594 2.431424 2.855207 2.460183 1.351790 7 H 4.048592 2.705911 2.146409 3.461813 4.641109 8 H 1.087956 2.136701 3.460635 3.952927 3.396734 9 H 2.133388 1.090477 2.183462 3.483054 3.916634 10 C 3.684880 2.449282 1.360069 2.469276 3.765932 11 C 4.228135 3.776051 2.478766 1.366077 2.455901 12 H 3.439904 3.915983 3.479592 2.184649 1.089739 13 H 2.181327 3.391925 3.944135 3.460793 2.135516 14 H 4.932564 4.231297 2.790339 2.159503 3.449583 15 H 4.612638 3.458524 2.164421 2.778813 4.221048 16 H 4.872508 4.648783 3.470683 2.144097 2.699074 17 S 4.895746 4.276985 3.189526 2.829312 3.775112 18 O 4.690814 3.741211 2.696990 3.032545 4.220839 19 O 4.865986 4.600018 3.838581 3.263113 3.668237 6 7 8 9 10 6 C 0.000000 7 H 4.864391 0.000000 8 H 2.182048 4.770668 0.000000 9 H 3.435467 2.451002 2.495567 0.000000 10 C 4.213003 1.082818 4.582895 2.649111 0.000000 11 C 3.690550 3.972732 5.314053 4.648195 2.903603 12 H 2.133138 5.587364 4.306778 5.006165 4.641018 13 H 1.090016 5.926393 2.462040 4.305346 5.301468 14 H 4.605158 3.726458 6.014815 4.935965 2.702359 15 H 4.923930 1.807556 5.569706 3.720916 1.084065 16 H 4.043807 5.049852 5.931305 5.595424 3.984456 17 S 4.676436 3.871073 5.865624 4.893404 3.166355 18 O 4.892703 2.620411 5.603476 4.076744 2.182154 19 O 4.439281 4.869838 5.733654 5.314176 4.200034 11 12 13 14 15 11 C 0.000000 12 H 2.657148 0.000000 13 H 4.587785 2.491168 0.000000 14 H 1.083383 3.710290 5.560103 0.000000 15 H 2.687915 4.924954 6.007518 2.098397 0.000000 16 H 1.082272 2.441490 4.762116 1.802355 3.717786 17 S 2.377794 4.102559 5.558934 2.559102 3.056627 18 O 2.914889 4.840244 5.893641 2.786579 2.177744 19 O 3.070702 3.824917 5.118472 3.627978 4.317195 16 17 18 19 16 H 0.000000 17 S 2.838001 0.000000 18 O 3.735623 1.440653 0.000000 19 O 3.206962 1.422854 2.606343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396203 0.8037554 0.6844427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3049554982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000392 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585136617917E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083841 -0.000131619 -0.000138820 2 6 -0.000306300 0.000087178 0.000048659 3 6 -0.000533192 0.000215822 0.000315731 4 6 -0.000347247 0.000139682 0.000271438 5 6 -0.000001321 -0.000062086 -0.000033447 6 6 -0.000010709 -0.000095334 -0.000141802 7 1 -0.000288470 0.000114614 0.000298929 8 1 0.000005734 -0.000024918 -0.000028887 9 1 -0.000035861 0.000000237 -0.000007887 10 6 -0.001666679 0.001155302 0.001449531 11 6 -0.001195483 0.000186355 0.001783325 12 1 0.000003516 -0.000008985 -0.000014276 13 1 0.000008850 -0.000010981 -0.000022777 14 1 -0.000063427 -0.000022915 0.000004119 15 1 -0.000112124 0.000059252 -0.000098304 16 1 -0.000125981 0.000025210 0.000191651 17 16 0.001771273 -0.000642900 -0.002445964 18 8 0.002651790 -0.000391126 -0.001229710 19 8 0.000329474 -0.000592788 -0.000201508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651790 RMS 0.000733750 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039920725 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.53141 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821313 0.157808 -0.750349 2 6 0 -1.986368 1.183927 -0.479093 3 6 0 -0.811647 1.018637 0.380098 4 6 0 -0.533728 -0.325167 0.910323 5 6 0 -1.471350 -1.395066 0.559050 6 6 0 -2.555962 -1.165436 -0.213056 7 1 0 -0.056896 3.000125 0.057290 8 1 0 -3.702460 0.282022 -1.376391 9 1 0 -2.161046 2.181606 -0.883249 10 6 0 0.039750 2.056663 0.579436 11 6 0 0.602835 -0.607996 1.607701 12 1 0 -1.255759 -2.387083 0.955369 13 1 0 -3.259315 -1.959958 -0.462188 14 1 0 1.202937 0.146139 2.101903 15 1 0 0.846594 2.054964 1.302924 16 1 0 0.839807 -1.611596 1.935606 17 16 0 2.039056 -0.273640 -0.290902 18 8 0 1.773800 1.129188 -0.451239 19 8 0 1.781437 -1.382466 -1.142282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350420 0.000000 3 C 2.461239 1.464752 0.000000 4 C 2.867777 2.513564 1.471117 0.000000 5 C 2.438923 2.827400 2.508624 1.465336 0.000000 6 C 1.452608 2.432020 2.857383 2.461191 1.351022 7 H 4.046363 2.703543 2.144796 3.465920 4.644368 8 H 1.088016 2.136247 3.461886 3.954568 3.396530 9 H 2.132926 1.090513 2.183901 3.485538 3.917716 10 C 3.682345 2.446897 1.357244 2.472140 3.768059 11 C 4.227487 3.777522 2.480666 1.363123 2.453852 12 H 3.440481 3.917089 3.482399 2.185144 1.089792 13 H 2.181700 3.391857 3.946207 3.461957 2.135146 14 H 4.932552 4.232045 2.790056 2.158239 3.450727 15 H 4.611797 3.458317 2.162255 2.779289 4.222430 16 H 4.873289 4.651127 3.473475 2.143059 2.698747 17 S 4.901064 4.285319 3.201051 2.839862 3.781926 18 O 4.706178 3.760669 2.718065 3.048555 4.233620 19 O 4.869431 4.606793 3.847989 3.269718 3.670873 6 7 8 9 10 6 C 0.000000 7 H 4.865215 0.000000 8 H 2.182417 4.767984 0.000000 9 H 3.436249 2.445820 2.495509 0.000000 10 C 4.212800 1.082635 4.580256 2.645480 0.000000 11 C 3.688346 3.982155 5.313427 4.650350 2.911151 12 H 2.132643 5.591586 4.306690 5.007293 4.643980 13 H 1.089971 5.926868 2.461426 4.305350 5.301137 14 H 4.605278 3.729994 6.014974 4.936663 2.705737 15 H 4.924079 1.805887 5.569196 3.720388 1.083713 16 H 4.043148 5.059656 5.931889 5.598164 3.991918 17 S 4.681405 3.902793 5.869588 4.901017 3.191399 18 O 4.906003 2.666544 5.618098 4.096002 2.220232 19 O 4.441125 4.901586 5.735717 5.320985 4.222013 11 12 13 14 15 11 C 0.000000 12 H 2.654253 0.000000 13 H 4.585678 2.491213 0.000000 14 H 1.083087 3.711730 5.560746 0.000000 15 H 2.691406 4.926709 6.007803 2.099753 0.000000 16 H 1.082076 2.440008 4.761677 1.802540 3.720752 17 S 2.404001 4.107997 5.562890 2.569208 3.063437 18 O 2.937380 4.849839 5.905522 2.794782 2.189489 19 O 3.090519 3.825435 5.119102 3.632635 4.320751 16 17 18 19 16 H 0.000000 17 S 2.861060 0.000000 18 O 3.752502 1.436662 0.000000 19 O 3.226850 1.421517 2.604996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304932 0.8000319 0.6820519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9051497048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627714891374E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109739 -0.000149435 -0.000178131 2 6 -0.000442943 0.000089990 0.000093055 3 6 -0.000631847 0.000321026 0.000415513 4 6 -0.000400381 0.000183011 0.000373126 5 6 -0.000033749 -0.000057289 -0.000050589 6 6 0.000008107 -0.000141107 -0.000187794 7 1 -0.000332994 0.000126402 0.000346678 8 1 0.000006996 -0.000031101 -0.000037603 9 1 -0.000049117 0.000000972 -0.000002193 10 6 -0.002030844 0.001286167 0.001705251 11 6 -0.001492493 0.000302731 0.002085812 12 1 0.000005915 -0.000007843 -0.000017065 13 1 0.000014632 -0.000016795 -0.000032472 14 1 -0.000070852 -0.000003486 0.000018819 15 1 -0.000110444 0.000065015 -0.000081863 16 1 -0.000153096 0.000040048 0.000229806 17 16 0.002190216 -0.000766946 -0.003006173 18 8 0.003221868 -0.000469260 -0.001407016 19 8 0.000410765 -0.000772099 -0.000267162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221868 RMS 0.000887581 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022600505 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.79713 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821989 0.157184 -0.751611 2 6 0 -1.989931 1.184327 -0.478555 3 6 0 -0.815196 1.021834 0.383070 4 6 0 -0.535600 -0.324265 0.913477 5 6 0 -1.471995 -1.395492 0.558462 6 6 0 -2.555613 -1.166710 -0.214189 7 1 0 -0.082064 3.013260 0.080923 8 1 0 -3.702103 0.279550 -1.379562 9 1 0 -2.165219 2.181803 -0.883025 10 6 0 0.024963 2.064397 0.590790 11 6 0 0.591813 -0.605761 1.621349 12 1 0 -1.255225 -2.387577 0.954090 13 1 0 -3.257995 -1.961512 -0.464970 14 1 0 1.200286 0.149241 2.103196 15 1 0 0.844261 2.057765 1.299640 16 1 0 0.828579 -1.608150 1.952485 17 16 0 2.044597 -0.275284 -0.298531 18 8 0 1.790190 1.126217 -0.458070 19 8 0 1.783536 -1.386464 -1.143707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349779 0.000000 3 C 2.462182 1.465880 0.000000 4 C 2.869126 2.515688 1.473598 0.000000 5 C 2.439175 2.828273 2.511098 1.466423 0.000000 6 C 1.453435 2.432543 2.859283 2.462071 1.350392 7 H 4.044437 2.701475 2.143490 3.469570 4.647262 8 H 1.088070 2.135877 3.462960 3.955927 3.396334 9 H 2.132534 1.090541 2.184282 3.487615 3.918607 10 C 3.680304 2.444958 1.354972 2.474685 3.769981 11 C 4.226945 3.778811 2.482353 1.360655 2.452082 12 H 3.440926 3.918005 3.484792 2.185581 1.089837 13 H 2.182003 3.391825 3.948012 3.462965 2.134851 14 H 4.932411 4.232532 2.789698 2.157067 3.451592 15 H 4.610990 3.457964 2.160336 2.779786 4.223668 16 H 4.873929 4.653158 3.475899 2.142167 2.698363 17 S 4.906727 4.294216 3.213333 2.851102 3.788895 18 O 4.722011 3.780623 2.739789 3.065019 4.246670 19 O 4.873136 4.614157 3.858025 3.276991 3.673683 6 7 8 9 10 6 C 0.000000 7 H 4.865972 0.000000 8 H 2.182705 4.765592 0.000000 9 H 3.436901 2.441322 2.495422 0.000000 10 C 4.212768 1.082479 4.578099 2.642501 0.000000 11 C 3.686482 3.990531 5.312904 4.652271 2.917724 12 H 2.132229 5.595334 4.306589 5.008224 4.646605 13 H 1.089928 5.927301 2.460909 4.305345 5.300980 14 H 4.605298 3.733177 6.014981 4.937149 2.708611 15 H 4.924232 1.804527 5.568626 3.719729 1.083403 16 H 4.042536 5.068475 5.932371 5.600597 3.998451 17 S 4.686543 3.934615 5.873758 4.909324 3.216197 18 O 4.919654 2.712337 5.633052 4.115836 2.257502 19 O 4.443030 4.933330 5.737898 5.328523 4.243760 11 12 13 14 15 11 C 0.000000 12 H 2.651726 0.000000 13 H 4.583864 2.491254 0.000000 14 H 1.082795 3.712873 5.561207 0.000000 15 H 2.694736 4.928318 6.008074 2.101171 0.000000 16 H 1.081893 2.438553 4.761201 1.802582 3.723625 17 S 2.430172 4.113353 5.566736 2.580964 3.072145 18 O 2.959702 4.859578 5.917625 2.804024 2.202749 19 O 3.110504 3.825840 5.119414 3.638811 4.326071 16 17 18 19 16 H 0.000000 17 S 2.884841 0.000000 18 O 3.769911 1.433312 0.000000 19 O 3.247691 1.420280 2.604556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214319 0.7961994 0.6795781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4992205864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675818093339E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133488 -0.000166694 -0.000200921 2 6 -0.000546440 0.000091359 0.000148365 3 6 -0.000711349 0.000375484 0.000482880 4 6 -0.000451479 0.000226110 0.000434413 5 6 -0.000054520 -0.000038122 -0.000054610 6 6 0.000025742 -0.000170644 -0.000232432 7 1 -0.000345260 0.000122635 0.000362651 8 1 0.000007470 -0.000034842 -0.000042994 9 1 -0.000060203 0.000002017 0.000005886 10 6 -0.002163421 0.001291237 0.001794846 11 6 -0.001622380 0.000414341 0.002183194 12 1 0.000008156 -0.000005442 -0.000018100 13 1 0.000020870 -0.000021721 -0.000041091 14 1 -0.000078467 0.000013644 0.000033476 15 1 -0.000110145 0.000068490 -0.000058704 16 1 -0.000167050 0.000053490 0.000247662 17 16 0.002422403 -0.000855961 -0.003293286 18 8 0.003500475 -0.000481210 -0.001437694 19 8 0.000459088 -0.000884171 -0.000313540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500475 RMS 0.000959292 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015883196 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06286 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822806 0.156398 -0.752921 2 6 0 -1.993846 1.184770 -0.477644 3 6 0 -0.819231 1.024945 0.386254 4 6 0 -0.537895 -0.323063 0.916694 5 6 0 -1.472650 -1.395747 0.557943 6 6 0 -2.555214 -1.168033 -0.215589 7 1 0 -0.106766 3.025677 0.104348 8 1 0 -3.701763 0.276940 -1.382927 9 1 0 -2.169993 2.182082 -0.882202 10 6 0 0.010648 2.071719 0.601976 11 6 0 0.580944 -0.602946 1.634746 12 1 0 -1.254563 -2.387887 0.952815 13 1 0 -3.256272 -1.963347 -0.468264 14 1 0 1.196696 0.152847 2.105345 15 1 0 0.840834 2.060959 1.297575 16 1 0 0.817009 -1.604022 1.969767 17 16 0 2.050330 -0.277119 -0.306314 18 8 0 1.806779 1.123541 -0.464590 19 8 0 1.785729 -1.390711 -1.145259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349260 0.000000 3 C 2.463008 1.466828 0.000000 4 C 2.870247 2.517445 1.475683 0.000000 5 C 2.439353 2.828985 2.513202 1.467352 0.000000 6 C 1.454115 2.433000 2.860945 2.462847 1.349871 7 H 4.042839 2.699764 2.142430 3.472728 4.649772 8 H 1.088119 2.135574 3.463886 3.957060 3.396146 9 H 2.132199 1.090562 2.184606 3.489344 3.919332 10 C 3.678677 2.443410 1.353133 2.476878 3.771661 11 C 4.226472 3.779902 2.483798 1.358577 2.450568 12 H 3.441266 3.918754 3.486822 2.185959 1.089875 13 H 2.182256 3.391821 3.949590 3.463844 2.134615 14 H 4.932150 4.232760 2.789228 2.155966 3.452246 15 H 4.610222 3.457531 2.158622 2.780202 4.224699 16 H 4.874460 4.654899 3.477968 2.141398 2.697992 17 S 4.912724 4.303700 3.226361 2.863000 3.796006 18 O 4.738308 3.801140 2.762170 3.081899 4.259934 19 O 4.877097 4.622120 3.868687 3.284928 3.676677 6 7 8 9 10 6 C 0.000000 7 H 4.866669 0.000000 8 H 2.182934 4.763565 0.000000 9 H 3.437446 2.437589 2.495317 0.000000 10 C 4.212844 1.082339 4.576360 2.640106 0.000000 11 C 3.684908 3.997746 5.312450 4.653929 2.923300 12 H 2.131878 5.598573 4.306482 5.008983 4.648863 13 H 1.089886 5.927701 2.460478 4.305336 5.300937 14 H 4.605246 3.735795 6.014844 4.937391 2.710885 15 H 4.924348 1.803446 5.568034 3.719029 1.083136 16 H 4.041999 5.076147 5.932780 5.602722 4.004016 17 S 4.691801 3.966128 5.878151 4.918378 3.240730 18 O 4.933588 2.757438 5.648373 4.136378 2.294056 19 O 4.444958 4.964629 5.740219 5.336832 4.265227 11 12 13 14 15 11 C 0.000000 12 H 2.649552 0.000000 13 H 4.582310 2.491293 0.000000 14 H 1.082515 3.713802 5.561535 0.000000 15 H 2.697706 4.929684 6.008287 2.102385 0.000000 16 H 1.081721 2.437221 4.760749 1.802535 3.726191 17 S 2.456211 4.118625 5.570424 2.594159 3.082523 18 O 2.981718 4.869392 5.929872 2.814075 2.217437 19 O 3.130576 3.826179 5.119375 3.646362 4.332931 16 17 18 19 16 H 0.000000 17 S 2.909003 0.000000 18 O 3.787524 1.430460 0.000000 19 O 3.269145 1.419131 2.604845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125047 0.7922688 0.6770284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0897212278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725825709213E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154197 -0.000179863 -0.000210483 2 6 -0.000623433 0.000092884 0.000204230 3 6 -0.000771790 0.000397479 0.000525229 4 6 -0.000495569 0.000264114 0.000469200 5 6 -0.000066690 -0.000014025 -0.000050669 6 6 0.000043928 -0.000188782 -0.000272540 7 1 -0.000335535 0.000111352 0.000355140 8 1 0.000007088 -0.000036724 -0.000045420 9 1 -0.000069434 0.000003331 0.000014942 10 6 -0.002151532 0.001223666 0.001776531 11 6 -0.001639954 0.000509865 0.002146621 12 1 0.000009980 -0.000002606 -0.000017819 13 1 0.000027063 -0.000025589 -0.000048477 14 1 -0.000084645 0.000028007 0.000045424 15 1 -0.000110634 0.000069259 -0.000034853 16 1 -0.000170068 0.000064398 0.000249687 17 16 0.002518714 -0.000914038 -0.003380402 18 8 0.003583598 -0.000465059 -0.001380637 19 8 0.000483110 -0.000937669 -0.000345704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583598 RMS 0.000975616 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= -0.0002779098 Current lowest Hessian eigenvalue = 0.0000111163 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012448622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.32860 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823774 0.155471 -0.754267 2 6 0 -1.998154 1.185267 -0.476354 3 6 0 -0.823757 1.028010 0.389662 4 6 0 -0.540600 -0.321567 0.920015 5 6 0 -1.473315 -1.395843 0.557493 6 6 0 -2.554731 -1.169418 -0.217268 7 1 0 -0.130719 3.037279 0.127229 8 1 0 -3.701485 0.274198 -1.386426 9 1 0 -2.175441 2.182472 -0.880716 10 6 0 -0.003243 2.078636 0.612955 11 6 0 0.570242 -0.599556 1.647826 12 1 0 -1.253779 -2.388016 0.951571 13 1 0 -3.254104 -1.965467 -0.472115 14 1 0 1.192270 0.157012 2.108212 15 1 0 0.836411 2.064425 1.296672 16 1 0 0.805320 -1.599235 1.987166 17 16 0 2.056242 -0.279135 -0.314205 18 8 0 1.823590 1.121060 -0.470796 19 8 0 1.788014 -1.395143 -1.146953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348838 0.000000 3 C 2.463730 1.467624 0.000000 4 C 2.871179 2.518900 1.477434 0.000000 5 C 2.439473 2.829562 2.514986 1.468144 0.000000 6 C 1.454676 2.433402 2.862398 2.463532 1.349438 7 H 4.041583 2.698439 2.141572 3.475393 4.651909 8 H 1.088163 2.135326 3.464685 3.958005 3.395968 9 H 2.131915 1.090577 2.184878 3.490781 3.919919 10 C 3.677398 2.442206 1.351635 2.478712 3.773088 11 C 4.226046 3.780792 2.484992 1.356819 2.449291 12 H 3.441525 3.919364 3.488537 2.186282 1.089908 13 H 2.182469 3.391836 3.950968 3.464612 2.134426 14 H 4.931774 4.232741 2.788623 2.154922 3.452742 15 H 4.609492 3.457065 2.157077 2.780466 4.225480 16 H 4.874912 4.656376 3.479702 2.140734 2.697686 17 S 4.919054 4.313802 3.240132 2.875533 3.803245 18 O 4.755072 3.822287 2.785228 3.099181 4.273378 19 O 4.881311 4.630690 3.879975 3.293534 3.679865 6 7 8 9 10 6 C 0.000000 7 H 4.867320 0.000000 8 H 2.183118 4.761947 0.000000 9 H 3.437905 2.434653 2.495208 0.000000 10 C 4.212982 1.082209 4.574988 2.638235 0.000000 11 C 3.683582 4.003764 5.312042 4.655318 2.927892 12 H 2.131582 5.601305 4.306376 5.009601 4.650750 13 H 1.089846 5.928086 2.460124 4.305330 5.300966 14 H 4.605137 3.737718 6.014571 4.937374 2.712505 15 H 4.924389 1.802604 5.567444 3.718361 1.082908 16 H 4.041560 5.082597 5.933141 5.604551 4.008610 17 S 4.697134 3.997032 5.882793 4.928244 3.264994 18 O 4.947753 2.801580 5.664098 4.157750 2.329975 19 O 4.446875 4.995142 5.742703 5.345951 4.286376 11 12 13 14 15 11 C 0.000000 12 H 2.647718 0.000000 13 H 4.580992 2.491331 0.000000 14 H 1.082252 3.714584 5.561766 0.000000 15 H 2.700177 4.930742 6.008407 2.103202 0.000000 16 H 1.081559 2.436087 4.760369 1.802438 3.728291 17 S 2.482022 4.123809 5.573906 2.608597 3.094380 18 O 3.003325 4.879235 5.942191 2.824754 2.233473 19 O 3.150669 3.826499 5.118948 3.655161 4.341137 16 17 18 19 16 H 0.000000 17 S 2.933220 0.000000 18 O 3.805056 1.428003 0.000000 19 O 3.290903 1.418059 2.605712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037616 0.7882491 0.6744064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6784621423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775384365278E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171212 -0.000187062 -0.000209451 2 6 -0.000679058 0.000094630 0.000254415 3 6 -0.000812825 0.000400316 0.000548144 4 6 -0.000528941 0.000293846 0.000486519 5 6 -0.000072879 0.000009482 -0.000042727 6 6 0.000062927 -0.000198865 -0.000305718 7 1 -0.000312272 0.000097259 0.000331763 8 1 0.000005968 -0.000037197 -0.000045363 9 1 -0.000076918 0.000004740 0.000023940 10 6 -0.002056143 0.001119406 0.001689300 11 6 -0.001585999 0.000582968 0.002026758 12 1 0.000011333 0.000000180 -0.000016681 13 1 0.000032863 -0.000028318 -0.000054501 14 1 -0.000088384 0.000039621 0.000053838 15 1 -0.000110021 0.000067604 -0.000013148 16 1 -0.000164676 0.000072126 0.000240044 17 16 0.002519215 -0.000945362 -0.003323329 18 8 0.003538073 -0.000442364 -0.001275713 19 8 0.000488950 -0.000943012 -0.000368090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538073 RMS 0.000955592 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010552324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59434 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824902 0.154421 -0.755631 2 6 0 -2.002891 1.185830 -0.474680 3 6 0 -0.828776 1.031064 0.393299 4 6 0 -0.543705 -0.319789 0.923474 5 6 0 -1.473991 -1.395791 0.557111 6 6 0 -2.554135 -1.170873 -0.219234 7 1 0 -0.153735 3.048029 0.149281 8 1 0 -3.701311 0.271330 -1.390000 9 1 0 -2.181629 2.183001 -0.878515 10 6 0 -0.016755 2.085172 0.623679 11 6 0 0.559727 -0.595615 1.660531 12 1 0 -1.252877 -2.387969 0.950373 13 1 0 -3.251454 -1.967875 -0.476560 14 1 0 1.187100 0.161760 2.111674 15 1 0 0.831090 2.068082 1.296838 16 1 0 0.793714 -1.593831 2.004415 17 16 0 2.062323 -0.281332 -0.322152 18 8 0 1.840640 1.118687 -0.476690 19 8 0 1.790388 -1.399696 -1.148809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348495 0.000000 3 C 2.464358 1.468294 0.000000 4 C 2.871956 2.520108 1.478903 0.000000 5 C 2.439551 2.830034 2.516497 1.468821 0.000000 6 C 1.455143 2.433757 2.863667 2.464134 1.349078 7 H 4.040664 2.697497 2.140882 3.477593 4.653702 8 H 1.088202 2.135123 3.465373 3.958795 3.395804 9 H 2.131675 1.090587 2.185104 3.491979 3.920398 10 C 3.676410 2.441300 1.350407 2.480200 3.774265 11 C 4.225649 3.781492 2.485941 1.355321 2.448229 12 H 3.441723 3.919864 3.489982 2.186554 1.089937 13 H 2.182652 3.391868 3.952171 3.465283 2.134275 14 H 4.931293 4.232492 2.787877 2.153926 3.453120 15 H 4.608796 3.456601 2.155677 2.780537 4.225992 16 H 4.875307 4.657620 3.481126 2.140165 2.697479 17 S 4.925723 4.324557 3.254644 2.888674 3.810595 18 O 4.772305 3.844118 2.808975 3.116853 4.286971 19 O 4.885772 4.639866 3.891877 3.302808 3.683252 6 7 8 9 10 6 C 0.000000 7 H 4.867942 0.000000 8 H 2.183267 4.760750 0.000000 9 H 3.438297 2.432487 2.495103 0.000000 10 C 4.213150 1.082087 4.573935 2.636824 0.000000 11 C 3.682469 4.008622 5.311664 4.656447 2.931555 12 H 2.131332 5.603565 4.306279 5.010107 4.652281 13 H 1.089808 5.928477 2.459834 4.305330 5.301037 14 H 4.604985 3.738900 6.014174 4.937102 2.713468 15 H 4.924333 1.801961 5.566873 3.717773 1.082716 16 H 4.041238 5.087833 5.933475 5.606105 4.012275 17 S 4.702505 4.027133 5.887717 4.938987 3.288997 18 O 4.962098 2.844597 5.680261 4.180056 2.365338 19 O 4.448746 5.024630 5.745368 5.355902 4.307178 11 12 13 14 15 11 C 0.000000 12 H 2.646203 0.000000 13 H 4.579886 2.491370 0.000000 14 H 1.082009 3.715270 5.561930 0.000000 15 H 2.702072 4.931464 6.008415 2.103512 0.000000 16 H 1.081407 2.435199 4.760097 1.802320 3.729835 17 S 2.507509 4.128897 5.577140 2.624091 3.107540 18 O 3.024448 4.889069 5.954518 2.835922 2.250765 19 O 3.170720 3.826841 5.118096 3.665085 4.350508 16 17 18 19 16 H 0.000000 17 S 2.957184 0.000000 18 O 3.822262 1.425860 0.000000 19 O 3.312683 1.417057 2.607013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952404 0.7841491 0.6717138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2667954935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823025227686E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184490 -0.000188248 -0.000200048 2 6 -0.000716882 0.000096213 0.000296078 3 6 -0.000835549 0.000391914 0.000555664 4 6 -0.000550337 0.000314343 0.000491100 5 6 -0.000074729 0.000029765 -0.000033595 6 6 0.000081737 -0.000202945 -0.000330574 7 1 -0.000282200 0.000083257 0.000299144 8 1 0.000004325 -0.000036619 -0.000043402 9 1 -0.000082697 0.000006019 0.000032155 10 6 -0.001916520 0.001002195 0.001560562 11 6 -0.001488905 0.000631465 0.001859868 12 1 0.000012284 0.000002654 -0.000015124 13 1 0.000038006 -0.000029906 -0.000059040 14 1 -0.000089575 0.000048424 0.000058863 15 1 -0.000107828 0.000064361 0.000004730 16 1 -0.000153514 0.000076517 0.000222648 17 16 0.002455300 -0.000956027 -0.003165476 18 8 0.003410428 -0.000421682 -0.001149284 19 8 0.000481144 -0.000911703 -0.000384270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410428 RMS 0.000912686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009171288 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.86009 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826201 0.153265 -0.756992 2 6 0 -2.008086 1.186468 -0.472619 3 6 0 -0.834285 1.034134 0.397166 4 6 0 -0.547194 -0.317740 0.927087 5 6 0 -1.474672 -1.395604 0.556792 6 6 0 -2.553403 -1.172405 -0.221489 7 1 0 -0.175718 3.057948 0.170276 8 1 0 -3.701283 0.268343 -1.393584 9 1 0 -2.188608 2.183683 -0.875565 10 6 0 -0.029932 2.091369 0.634096 11 6 0 0.549419 -0.591162 1.672812 12 1 0 -1.251858 -2.387756 0.949227 13 1 0 -3.248294 -1.970568 -0.481618 14 1 0 1.181278 0.167086 2.115626 15 1 0 0.824967 2.071885 1.297946 16 1 0 0.782364 -1.587876 2.021279 17 16 0 2.068566 -0.283713 -0.330091 18 8 0 1.857939 1.116346 -0.482285 19 8 0 1.792843 -1.404302 -1.150852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.464902 1.468857 0.000000 4 C 2.872602 2.521115 1.480135 0.000000 5 C 2.439601 2.830426 2.517777 1.469396 0.000000 6 C 1.455535 2.434074 2.864772 2.464661 1.348777 7 H 4.040059 2.696911 2.140330 3.479372 4.655191 8 H 1.088238 2.134958 3.465964 3.959455 3.395656 9 H 2.131474 1.090592 2.185291 3.492980 3.920796 10 C 3.675662 2.440647 1.349394 2.481372 3.775212 11 C 4.225273 3.782020 2.486664 1.354041 2.447361 12 H 3.441879 3.920281 3.491199 2.186780 1.089962 13 H 2.182810 3.391912 3.953218 3.465866 2.134154 14 H 4.930721 4.232044 2.787000 2.152974 3.453409 15 H 4.608134 3.456162 2.154402 2.780408 4.226243 16 H 4.875665 4.658661 3.482274 2.139679 2.697389 17 S 4.932741 4.335993 3.269887 2.902387 3.818035 18 O 4.790005 3.866672 2.833418 3.134899 4.300682 19 O 4.890471 4.649639 3.904373 3.312736 3.686838 6 7 8 9 10 6 C 0.000000 7 H 4.868548 0.000000 8 H 2.183389 4.759955 0.000000 9 H 3.438635 2.431018 2.495006 0.000000 10 C 4.213330 1.081970 4.573153 2.635807 0.000000 11 C 3.681539 4.012411 5.311309 4.657336 2.934374 12 H 2.131121 5.605403 4.306195 5.010531 4.653490 13 H 1.089773 5.928884 2.459594 4.305337 5.301132 14 H 4.604800 3.739373 6.013669 4.936600 2.713822 15 H 4.924173 1.801480 5.566331 3.717295 1.082557 16 H 4.041036 5.091936 5.933796 5.607409 4.015090 17 S 4.707883 4.056338 5.892957 4.950668 3.312758 18 O 4.976578 2.886419 5.696887 4.203381 2.400215 19 O 4.450545 5.052949 5.748224 5.366691 4.327616 11 12 13 14 15 11 C 0.000000 12 H 2.644981 0.000000 13 H 4.578969 2.491410 0.000000 14 H 1.081790 3.715892 5.562045 0.000000 15 H 2.703381 4.931856 6.008305 2.103288 0.000000 16 H 1.081264 2.434576 4.759953 1.802200 3.730801 17 S 2.532578 4.133867 5.580092 2.640460 3.121840 18 O 3.045037 4.898856 5.966795 2.847474 2.269208 19 O 3.190671 3.827233 5.116795 3.676024 4.360880 16 17 18 19 16 H 0.000000 17 S 2.980620 0.000000 18 O 3.838946 1.423971 0.000000 19 O 3.334244 1.416119 2.608618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869699 0.7799780 0.6689513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8557253162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867894415825E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194370 -0.000184282 -0.000184206 2 6 -0.000739608 0.000097082 0.000328281 3 6 -0.000841688 0.000377003 0.000550766 4 6 -0.000559594 0.000325946 0.000485216 5 6 -0.000073159 0.000045899 -0.000025343 6 6 0.000098921 -0.000202235 -0.000346411 7 1 -0.000250170 0.000070803 0.000262479 8 1 0.000002349 -0.000035293 -0.000040084 9 1 -0.000086819 0.000006971 0.000039156 10 6 -0.001758043 0.000886761 0.001409837 11 6 -0.001368528 0.000656158 0.001671325 12 1 0.000012955 0.000004707 -0.000013510 13 1 0.000042289 -0.000030404 -0.000061983 14 1 -0.000088504 0.000054499 0.000061056 15 1 -0.000104101 0.000060384 0.000018098 16 1 -0.000138946 0.000077794 0.000200823 17 16 0.002350470 -0.000951583 -0.002941199 18 8 0.003233217 -0.000405676 -0.001017840 19 8 0.000463329 -0.000854532 -0.000396460 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233217 RMS 0.000856415 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008100835 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.12583 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827684 0.152019 -0.758323 2 6 0 -2.013760 1.187186 -0.470171 3 6 0 -0.840270 1.037244 0.401252 4 6 0 -0.551045 -0.315433 0.930857 5 6 0 -1.475351 -1.395293 0.556524 6 6 0 -2.552522 -1.174011 -0.224024 7 1 0 -0.196661 3.067097 0.190056 8 1 0 -3.701443 0.265249 -1.397115 9 1 0 -2.196419 2.184527 -0.871845 10 6 0 -0.042822 2.097277 0.644148 11 6 0 0.539339 -0.586249 1.684627 12 1 0 -1.250710 -2.387388 0.948121 13 1 0 -3.244613 -1.973533 -0.487288 14 1 0 1.174887 0.172956 2.119981 15 1 0 0.818140 2.075827 1.299840 16 1 0 0.771408 -1.581449 2.037558 17 16 0 2.074966 -0.286287 -0.337955 18 8 0 1.875490 1.113976 -0.487593 19 8 0 1.795368 -1.408898 -1.153112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347989 0.000000 3 C 2.465370 1.469333 0.000000 4 C 2.873138 2.521959 1.481171 0.000000 5 C 2.439632 2.830757 2.518862 1.469885 0.000000 6 C 1.455866 2.434359 2.865733 2.465120 1.348525 7 H 4.039726 2.696630 2.139893 3.480788 4.656422 8 H 1.088270 2.134823 3.466470 3.960007 3.395526 9 H 2.131307 1.090594 2.185446 3.493822 3.921133 10 C 3.675107 2.440199 1.348553 2.482270 3.775958 11 C 4.224913 3.782399 2.487187 1.352941 2.446660 12 H 3.442003 3.920635 3.492224 2.186967 1.089984 13 H 2.182948 3.391967 3.954130 3.466372 2.134056 14 H 4.930076 4.231432 2.786015 2.152065 3.453630 15 H 4.607505 3.455760 2.153240 2.780098 4.226262 16 H 4.875995 4.659528 3.483181 2.139268 2.697413 17 S 4.940121 4.348136 3.285843 2.916619 3.825537 18 O 4.808170 3.889978 2.858546 3.153297 4.314480 19 O 4.895399 4.659991 3.917428 3.323288 3.690615 6 7 8 9 10 6 C 0.000000 7 H 4.869142 0.000000 8 H 2.183491 4.759513 0.000000 9 H 3.438933 2.430144 2.494922 0.000000 10 C 4.213508 1.081858 4.572592 2.635115 0.000000 11 C 3.680764 4.015268 5.310972 4.658017 2.936464 12 H 2.130944 5.606879 4.306125 5.010893 4.654419 13 H 1.089740 5.929314 2.459395 4.305352 5.301237 14 H 4.604591 3.739226 6.013076 4.935904 2.713653 15 H 4.923919 1.801127 5.565824 3.716934 1.082427 16 H 4.040949 5.095037 5.934111 5.608493 4.017162 17 S 4.713245 4.084638 5.898552 4.963335 3.336305 18 O 4.991156 2.927063 5.713996 4.227786 2.434675 19 O 4.452249 5.080040 5.751282 5.378306 4.347684 11 12 13 14 15 11 C 0.000000 12 H 2.644017 0.000000 13 H 4.578217 2.491450 0.000000 14 H 1.081594 3.716469 5.562126 0.000000 15 H 2.704152 4.931951 6.008087 2.102574 0.000000 16 H 1.081129 2.434209 4.759937 1.802089 3.731230 17 S 2.557140 4.138688 5.582743 2.657536 3.137127 18 O 3.065061 4.908559 5.978977 2.859337 2.288682 19 O 3.210471 3.827690 5.115031 3.687872 4.372100 16 17 18 19 16 H 0.000000 17 S 3.003294 0.000000 18 O 3.854958 1.422293 0.000000 19 O 3.355391 1.415243 2.610407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789726 0.7757453 0.6661191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4460234436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909559947388E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.75D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201474 -0.000176309 -0.000163571 2 6 -0.000749527 0.000096740 0.000351042 3 6 -0.000833349 0.000358490 0.000535718 4 6 -0.000557195 0.000329626 0.000470145 5 6 -0.000068677 0.000057890 -0.000019486 6 6 0.000113124 -0.000197617 -0.000353076 7 1 -0.000219304 0.000060384 0.000225549 8 1 0.000000192 -0.000033457 -0.000035870 9 1 -0.000089366 0.000007461 0.000044721 10 6 -0.001596694 0.000781238 0.001251117 11 6 -0.001238588 0.000659986 0.001478311 12 1 0.000013480 0.000006319 -0.000012122 13 1 0.000045558 -0.000029913 -0.000063270 14 1 -0.000085643 0.000058054 0.000061071 15 1 -0.000099186 0.000056337 0.000026984 16 1 -0.000122902 0.000076470 0.000177180 17 16 0.002221783 -0.000936376 -0.002677739 18 8 0.003029247 -0.000394195 -0.000890917 19 8 0.000438521 -0.000781127 -0.000405787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029247 RMS 0.000793471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007248341 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39158 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829367 0.150699 -0.759591 2 6 0 -2.019928 1.187988 -0.467336 3 6 0 -0.846712 1.040409 0.405538 4 6 0 -0.555224 -0.312885 0.934766 5 6 0 -1.476011 -1.394868 0.556290 6 6 0 -2.551486 -1.175688 -0.226820 7 1 0 -0.216628 3.075563 0.208524 8 1 0 -3.701835 0.262059 -1.400525 9 1 0 -2.205088 2.185531 -0.867354 10 6 0 -0.055471 2.102959 0.653786 11 6 0 0.529509 -0.580934 1.695942 12 1 0 -1.249415 -2.386879 0.947027 13 1 0 -3.240419 -1.976750 -0.493536 14 1 0 1.168009 0.179319 2.124665 15 1 0 0.810702 2.079927 1.302349 16 1 0 0.760945 -1.574636 2.053097 17 16 0 2.081520 -0.289061 -0.345675 18 8 0 1.893294 1.111522 -0.492627 19 8 0 1.797950 -1.413422 -1.155617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465772 1.469736 0.000000 4 C 2.873583 2.522670 1.482043 0.000000 5 C 2.439650 2.831042 2.519785 1.470299 0.000000 6 C 1.456148 2.434618 2.866569 2.465517 1.348313 7 H 4.039614 2.696593 2.139549 3.481903 4.657439 8 H 1.088300 2.134712 3.466903 3.960467 3.395412 9 H 2.131169 1.090593 2.185577 3.494534 3.921425 10 C 3.674704 2.439913 1.347850 2.482942 3.776537 11 C 4.224568 3.782655 2.487545 1.351993 2.446100 12 H 3.442106 3.920942 3.493090 2.187122 1.090003 13 H 2.183069 3.392028 3.954924 3.466810 2.133977 14 H 4.929378 4.230700 2.784955 2.151199 3.453796 15 H 4.606910 3.455402 2.152182 2.779644 4.226093 16 H 4.876303 4.660249 3.483887 2.138921 2.697539 17 S 4.947881 4.361003 3.302477 2.931299 3.833063 18 O 4.826798 3.914050 2.884335 3.172006 4.328329 19 O 4.900548 4.670895 3.930996 3.334413 3.694562 6 7 8 9 10 6 C 0.000000 7 H 4.869725 0.000000 8 H 2.183576 4.759360 0.000000 9 H 3.439197 2.429741 2.494848 0.000000 10 C 4.213678 1.081752 4.572206 2.634680 0.000000 11 C 3.680119 4.017350 5.310651 4.658523 2.937953 12 H 2.130795 5.608057 4.306069 5.011210 4.655119 13 H 1.089710 5.929762 2.459228 4.305374 5.301346 14 H 4.604364 3.738588 6.012419 4.935063 2.713076 15 H 4.923586 1.800875 5.565353 3.716685 1.082321 16 H 4.040963 5.097298 5.934421 5.609389 4.018620 17 S 4.718578 4.112093 5.904543 4.977023 3.359674 18 O 5.005802 2.966620 5.731608 4.253310 2.468784 19 O 4.453850 5.105917 5.754550 5.390721 4.367384 11 12 13 14 15 11 C 0.000000 12 H 2.643271 0.000000 13 H 4.577606 2.491491 0.000000 14 H 1.081421 3.717007 5.562181 0.000000 15 H 2.704471 4.931804 6.007780 2.101472 0.000000 16 H 1.081003 2.434065 4.760037 1.801994 3.731210 17 S 2.581111 4.143313 5.585087 2.675157 3.153263 18 O 3.084502 4.918133 5.991030 2.871456 2.309059 19 O 3.230073 3.828206 5.112813 3.700527 4.384033 16 17 18 19 16 H 0.000000 17 S 3.025017 0.000000 18 O 3.870190 1.420794 0.000000 19 O 3.375976 1.414428 2.612277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712671 0.7714607 0.6632170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0383106539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947873275851E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206573 -0.000165491 -0.000139518 2 6 -0.000748673 0.000094886 0.000364827 3 6 -0.000812903 0.000338174 0.000512442 4 6 -0.000544208 0.000326683 0.000446929 5 6 -0.000061558 0.000066165 -0.000016981 6 6 0.000123322 -0.000189780 -0.000350961 7 1 -0.000191321 0.000051926 0.000190835 8 1 -0.000002058 -0.000031305 -0.000031110 9 1 -0.000090452 0.000007422 0.000048783 10 6 -0.001442031 0.000689071 0.001094287 11 6 -0.001108322 0.000647113 0.001291879 12 1 0.000014009 0.000007521 -0.000011159 13 1 0.000047728 -0.000028573 -0.000062932 14 1 -0.000081517 0.000059453 0.000059515 15 1 -0.000093514 0.000052604 0.000031929 16 1 -0.000106805 0.000073207 0.000153615 17 16 0.002081141 -0.000913603 -0.002396627 18 8 0.002814410 -0.000386035 -0.000773303 19 8 0.000409323 -0.000699436 -0.000412451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814410 RMS 0.000728493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006577222 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.65732 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831271 0.149319 -0.760759 2 6 0 -2.026594 1.188869 -0.464124 3 6 0 -0.853580 1.043642 0.409993 4 6 0 -0.559687 -0.310111 0.938779 5 6 0 -1.476631 -1.394341 0.556058 6 6 0 -2.550301 -1.177427 -0.229844 7 1 0 -0.235733 3.083446 0.225646 8 1 0 -3.702504 0.258788 -1.403739 9 1 0 -2.214621 2.186685 -0.862111 10 6 0 -0.067930 2.108475 0.662966 11 6 0 0.519944 -0.575278 1.706734 12 1 0 -1.247939 -2.386241 0.945900 13 1 0 -3.235741 -1.980193 -0.500300 14 1 0 1.160719 0.186116 2.129617 15 1 0 0.802737 2.084221 1.305295 16 1 0 0.751041 -1.567522 2.067783 17 16 0 2.088222 -0.292043 -0.353186 18 8 0 1.911346 1.108943 -0.497398 19 8 0 1.800575 -1.417821 -1.158392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347651 0.000000 3 C 2.466117 1.470080 0.000000 4 C 2.873952 2.523271 1.482779 0.000000 5 C 2.439661 2.831291 2.520573 1.470652 0.000000 6 C 1.456389 2.434854 2.867299 2.465859 1.348133 7 H 4.039667 2.696736 2.139280 3.482777 4.658280 8 H 1.088327 2.134620 3.467275 3.960851 3.395314 9 H 2.131054 1.090589 2.185688 3.495140 3.921682 10 C 3.674416 2.439748 1.347261 2.483437 3.776982 11 C 4.224239 3.782816 2.487771 1.351173 2.445655 12 H 3.442192 3.921210 3.493825 2.187249 1.090019 13 H 2.183176 3.392094 3.955617 3.467187 2.133913 14 H 4.928652 4.229890 2.783856 2.150380 3.453917 15 H 4.606347 3.455085 2.151222 2.779093 4.225786 16 H 4.876592 4.660848 3.484430 2.138630 2.697744 17 S 4.956039 4.374599 3.319743 2.946340 3.840568 18 O 4.845890 3.938891 2.910745 3.190975 4.342187 19 O 4.905919 4.682315 3.945019 3.346040 3.698644 6 7 8 9 10 6 C 0.000000 7 H 4.870291 0.000000 8 H 2.183647 4.759421 0.000000 9 H 3.439432 2.429689 2.494784 0.000000 10 C 4.213838 1.081653 4.571952 2.634437 0.000000 11 C 3.679582 4.018821 5.310346 4.658889 2.938976 12 H 2.130670 5.608993 4.306028 5.011490 4.655636 13 H 1.089682 5.930218 2.459086 4.305400 5.301455 14 H 4.604126 3.737607 6.011724 4.934129 2.712215 15 H 4.923197 1.800698 5.564915 3.716530 1.082237 16 H 4.041055 5.098891 5.934723 5.610125 4.019600 17 S 4.723877 4.138808 5.910971 4.991748 3.382904 18 O 5.020495 3.005229 5.749742 4.279970 2.502607 19 O 4.455347 5.130645 5.758047 5.403892 4.386733 11 12 13 14 15 11 C 0.000000 12 H 2.642701 0.000000 13 H 4.577112 2.491531 0.000000 14 H 1.081270 3.717505 5.562214 0.000000 15 H 2.704452 4.931477 6.007407 2.100109 0.000000 16 H 1.080884 2.434101 4.760229 1.801917 3.730856 17 S 2.604417 4.147681 5.587135 2.693178 3.170120 18 O 3.103353 4.927526 6.002939 2.883793 2.330211 19 O 3.249437 3.828749 5.110169 3.713897 4.396560 16 17 18 19 16 H 0.000000 17 S 3.045651 0.000000 18 O 3.884576 1.419452 0.000000 19 O 3.395899 1.413674 2.614139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638703 0.7671344 0.6602454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6331299061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982869862906E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210461 -0.000152907 -0.000113184 2 6 -0.000738873 0.000091479 0.000370374 3 6 -0.000782877 0.000317131 0.000482666 4 6 -0.000522225 0.000318487 0.000416807 5 6 -0.000052009 0.000071265 -0.000018223 6 6 0.000128958 -0.000179366 -0.000340983 7 1 -0.000166929 0.000045112 0.000159733 8 1 -0.000004361 -0.000028990 -0.000026059 9 1 -0.000090221 0.000006863 0.000051378 10 6 -0.001299125 0.000610687 0.000946041 11 6 -0.000983666 0.000622171 0.001118544 12 1 0.000014634 0.000008368 -0.000010739 13 1 0.000048770 -0.000026563 -0.000061103 14 1 -0.000076581 0.000059153 0.000056898 15 1 -0.000087490 0.000049327 0.000033757 16 1 -0.000091584 0.000068697 0.000131379 17 16 0.001936582 -0.000885400 -0.002114336 18 8 0.002599555 -0.000379732 -0.000666753 19 8 0.000377907 -0.000615781 -0.000416198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599555 RMS 0.000664600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006077005 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.92307 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833419 0.147894 -0.761784 2 6 0 -2.033755 1.189825 -0.460554 3 6 0 -0.860837 1.046947 0.414575 4 6 0 -0.564380 -0.307132 0.942846 5 6 0 -1.477183 -1.393722 0.555792 6 6 0 -2.548985 -1.179214 -0.233053 7 1 0 -0.254118 3.090849 0.241439 8 1 0 -3.703507 0.255450 -1.406679 9 1 0 -2.225009 2.187970 -0.856155 10 6 0 -0.080247 2.113886 0.671656 11 6 0 0.510658 -0.569337 1.716985 12 1 0 -1.246239 -2.385493 0.944674 13 1 0 -3.230627 -1.983826 -0.507490 14 1 0 1.153083 0.193286 2.134784 15 1 0 0.794319 2.088748 1.308519 16 1 0 0.741732 -1.560182 2.081546 17 16 0 2.095065 -0.295239 -0.360428 18 8 0 1.929641 1.106206 -0.501912 19 8 0 1.803231 -1.422051 -1.161455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466414 1.470375 0.000000 4 C 2.874257 2.523781 1.483404 0.000000 5 C 2.439665 2.831509 2.521248 1.470951 0.000000 6 C 1.456597 2.435069 2.867936 2.466155 1.347980 7 H 4.039831 2.696998 2.139069 3.483462 4.658978 8 H 1.088352 2.134544 3.467594 3.961172 3.395229 9 H 2.130958 1.090584 2.185784 3.495658 3.921907 10 C 3.674212 2.439669 1.346763 2.483799 3.777323 11 C 4.223928 3.782904 2.487899 1.350462 2.445299 12 H 3.442265 3.921446 3.494451 2.187355 1.090034 13 H 2.183271 3.392162 3.956223 3.467514 2.133860 14 H 4.927917 4.229043 2.782756 2.149608 3.453999 15 H 4.605817 3.454806 2.150354 2.778492 4.225389 16 H 4.876859 4.661345 3.484845 2.138388 2.698002 17 S 4.964616 4.388917 3.337581 2.961639 3.847996 18 O 4.865453 3.964494 2.937724 3.210138 4.356010 19 O 4.911516 4.694211 3.959429 3.358081 3.702817 6 7 8 9 10 6 C 0.000000 7 H 4.870831 0.000000 8 H 2.183708 4.759628 0.000000 9 H 3.439643 2.429879 2.494728 0.000000 10 C 4.213985 1.081561 4.571791 2.634330 0.000000 11 C 3.679132 4.019835 5.310060 4.659148 2.939654 12 H 2.130563 5.609738 4.305997 5.011740 4.656016 13 H 1.089657 5.930669 2.458967 4.305430 5.301559 14 H 4.603881 3.736421 6.011014 4.933152 2.711190 15 H 4.922774 1.800579 5.564505 3.716449 1.082170 16 H 4.041203 5.099980 5.935014 5.610729 4.020226 17 S 4.729147 4.164913 5.917883 5.007505 3.406033 18 O 5.035227 3.043055 5.768426 4.307762 2.536204 19 O 4.456757 5.154325 5.761797 5.417765 4.405751 11 12 13 14 15 11 C 0.000000 12 H 2.642266 0.000000 13 H 4.576711 2.491568 0.000000 14 H 1.081138 3.717958 5.562225 0.000000 15 H 2.704205 4.931034 6.006991 2.098620 0.000000 16 H 1.080775 2.434265 4.760485 1.801859 3.730285 17 S 2.626998 4.151718 5.588913 2.711470 3.187588 18 O 3.121611 4.936677 6.014706 2.896313 2.352021 19 O 3.268530 3.829264 5.107150 3.727895 4.409579 16 17 18 19 16 H 0.000000 17 S 3.065098 0.000000 18 O 3.898076 1.418249 0.000000 19 O 3.415101 1.412982 2.615924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567984 0.7627762 0.6572047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2309934224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101469838995E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213810 -0.000139468 -0.000085551 2 6 -0.000721802 0.000086684 0.000368612 3 6 -0.000745766 0.000296067 0.000448083 4 6 -0.000493203 0.000306351 0.000381336 5 6 -0.000040336 0.000073745 -0.000023069 6 6 0.000129935 -0.000167018 -0.000324472 7 1 -0.000146157 0.000039572 0.000132821 8 1 -0.000006699 -0.000026630 -0.000020908 9 1 -0.000088837 0.000005848 0.000052614 10 6 -0.001170073 0.000544725 0.000810498 11 6 -0.000868063 0.000589568 0.000961576 12 1 0.000015414 0.000008927 -0.000010895 13 1 0.000048731 -0.000024081 -0.000058033 14 1 -0.000071266 0.000057619 0.000053608 15 1 -0.000081437 0.000046484 0.000033355 16 1 -0.000077768 0.000063561 0.000111183 17 16 0.001793294 -0.000853189 -0.001842957 18 8 0.002391787 -0.000374045 -0.000571250 19 8 0.000346058 -0.000534721 -0.000416552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391787 RMS 0.000603780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005746240 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.18881 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835843 0.146438 -0.762619 2 6 0 -2.041401 1.190843 -0.456650 3 6 0 -0.868440 1.050326 0.419234 4 6 0 -0.569245 -0.303967 0.946904 5 6 0 -1.477634 -1.393021 0.555445 6 6 0 -2.547561 -1.181034 -0.236398 7 1 0 -0.271932 3.097869 0.255963 8 1 0 -3.704904 0.252064 -1.409255 9 1 0 -2.236224 2.189361 -0.849545 10 6 0 -0.092467 2.119242 0.679840 11 6 0 0.501660 -0.563159 1.726687 12 1 0 -1.244257 -2.384652 0.943266 13 1 0 -3.225144 -1.987612 -0.514996 14 1 0 1.145160 0.200776 2.140119 15 1 0 0.785508 2.093545 1.311881 16 1 0 0.733032 -1.552677 2.094352 17 16 0 2.102039 -0.298653 -0.367352 18 8 0 1.948172 1.103285 -0.506163 19 8 0 1.805904 -1.426079 -1.164817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466671 1.470631 0.000000 4 C 2.874509 2.524216 1.483935 0.000000 5 C 2.439664 2.831700 2.521828 1.471207 0.000000 6 C 1.456777 2.435264 2.868496 2.466412 1.347849 7 H 4.040062 2.697329 2.138904 3.484003 4.659560 8 H 1.088376 2.134480 3.467870 3.961441 3.395156 9 H 2.130876 1.090578 2.185871 3.496102 3.922106 10 C 3.674066 2.439647 1.346340 2.484065 3.777585 11 C 4.223636 3.782941 2.487959 1.349844 2.445012 12 H 3.442326 3.921654 3.494986 2.187443 1.090047 13 H 2.183356 3.392231 3.956755 3.467797 2.133817 14 H 4.927193 4.228192 2.781684 2.148886 3.454045 15 H 4.605318 3.454560 2.149573 2.777881 4.224943 16 H 4.877104 4.661758 3.485162 2.138185 2.698290 17 S 4.973633 4.403938 3.355921 2.977089 3.855290 18 O 4.885502 3.990840 2.965209 3.229419 4.369748 19 O 4.917356 4.706542 3.974156 3.370436 3.707023 6 7 8 9 10 6 C 0.000000 7 H 4.871337 0.000000 8 H 2.183760 4.759922 0.000000 9 H 3.439832 2.430222 2.494678 0.000000 10 C 4.214119 1.081476 4.571693 2.634317 0.000000 11 C 3.678752 4.020522 5.309793 4.659329 2.940093 12 H 2.130471 5.610333 4.305974 5.011962 4.656294 13 H 1.089635 5.931101 2.458865 4.305461 5.301655 14 H 4.603631 3.735149 6.010308 4.932171 2.710100 15 H 4.922335 1.800501 5.564120 3.716423 1.082116 16 H 4.041386 5.100705 5.935286 5.611225 4.020606 17 S 4.734399 4.190539 5.925322 5.024266 3.429093 18 O 5.050000 3.080270 5.787695 4.336662 2.569626 19 O 4.458102 5.177077 5.765841 5.432274 4.424463 11 12 13 14 15 11 C 0.000000 12 H 2.641933 0.000000 13 H 4.576382 2.491603 0.000000 14 H 1.081025 3.718361 5.562215 0.000000 15 H 2.703832 4.930524 6.006550 2.097117 0.000000 16 H 1.080673 2.434513 4.760779 1.801816 3.729604 17 S 2.648806 4.155335 5.590462 2.729919 3.205571 18 O 3.139276 4.945518 6.026352 2.908979 2.374381 19 O 3.287321 3.829668 5.103825 3.742438 4.423007 16 17 18 19 16 H 0.000000 17 S 3.083300 0.000000 18 O 3.910674 1.417171 0.000000 19 O 3.433550 1.412352 2.617584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500678 0.7583959 0.6540962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8324157878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104357115658E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217043 -0.000125931 -0.000057543 2 6 -0.000698989 0.000080837 0.000360704 3 6 -0.000703917 0.000275415 0.000410334 4 6 -0.000459204 0.000291483 0.000342297 5 6 -0.000027066 0.000074115 -0.000030918 6 6 0.000126623 -0.000153384 -0.000303053 7 1 -0.000128678 0.000034980 0.000110116 8 1 -0.000009064 -0.000024318 -0.000015788 9 1 -0.000086488 0.000004485 0.000052676 10 6 -0.001055059 0.000489101 0.000689682 11 6 -0.000763206 0.000552997 0.000822016 12 1 0.000016350 0.000009271 -0.000011579 13 1 0.000047710 -0.000021326 -0.000054023 14 1 -0.000065894 0.000055266 0.000049930 15 1 -0.000075560 0.000043963 0.000031509 16 1 -0.000065565 0.000058288 0.000093322 17 16 0.001654516 -0.000817890 -0.001590644 18 8 0.002195410 -0.000368045 -0.000485929 19 8 0.000315125 -0.000459307 -0.000413110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195410 RMS 0.000547176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576588 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.45456 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838575 0.144965 -0.763216 2 6 0 -2.049512 1.191914 -0.452447 3 6 0 -0.876344 1.053775 0.423915 4 6 0 -0.574223 -0.300637 0.950888 5 6 0 -1.477951 -1.392249 0.554968 6 6 0 -2.546063 -1.182871 -0.239822 7 1 0 -0.289312 3.104590 0.269303 8 1 0 -3.706760 0.248647 -1.411378 9 1 0 -2.248224 2.190829 -0.842354 10 6 0 -0.104628 2.124583 0.687512 11 6 0 0.492956 -0.556783 1.735834 12 1 0 -1.241932 -2.383738 0.941587 13 1 0 -3.219370 -1.991509 -0.522699 14 1 0 1.136996 0.208545 2.145579 15 1 0 0.776354 2.098633 1.315270 16 1 0 0.724938 -1.545049 2.106195 17 16 0 2.109134 -0.302283 -0.373921 18 8 0 1.966932 1.100166 -0.510142 19 8 0 1.808588 -1.429883 -1.168476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524586 1.484389 0.000000 5 C 2.439658 2.831866 2.522329 1.471426 0.000000 6 C 1.456933 2.435442 2.868988 2.466633 1.347735 7 H 4.040323 2.697694 2.138773 3.484437 4.660046 8 H 1.088398 2.134426 3.468110 3.961667 3.395091 9 H 2.130806 1.090571 2.185950 3.496483 3.922279 10 C 3.673958 2.439662 1.345979 2.484266 3.777789 11 C 4.223363 3.782943 2.487974 1.349304 2.444775 12 H 3.442377 3.921837 3.495445 2.187518 1.090060 13 H 2.183432 3.392298 3.957222 3.468041 2.133780 14 H 4.926489 4.227362 2.780662 2.148214 3.454061 15 H 4.604849 3.454342 2.148873 2.777288 4.224478 16 H 4.877324 4.662101 3.485407 2.138017 2.698588 17 S 4.983112 4.419629 3.374688 2.992578 3.862388 18 O 4.906053 4.017906 2.993132 3.248742 4.383356 19 O 4.923465 4.719264 3.989127 3.383000 3.711202 6 7 8 9 10 6 C 0.000000 7 H 4.871802 0.000000 8 H 2.183806 4.760257 0.000000 9 H 3.440000 2.430653 2.494632 0.000000 10 C 4.214238 1.081398 4.571634 2.634366 0.000000 11 C 3.678428 4.020983 5.309546 4.659451 2.940376 12 H 2.130390 5.610810 4.305957 5.012158 4.656498 13 H 1.089614 5.931503 2.458780 4.305491 5.301740 14 H 4.603379 3.733878 6.009620 4.931217 2.709020 15 H 4.921893 1.800455 5.563755 3.716438 1.082073 16 H 4.041585 5.101178 5.935538 5.611632 4.020826 17 S 4.739649 4.215811 5.933335 5.041984 3.452109 18 O 5.064825 3.117032 5.807590 4.366630 2.602915 19 O 4.459417 5.199023 5.770228 5.447351 4.442895 11 12 13 14 15 11 C 0.000000 12 H 2.641672 0.000000 13 H 4.576109 2.491633 0.000000 14 H 1.080928 3.718714 5.562182 0.000000 15 H 2.703410 4.929987 6.006097 2.095688 0.000000 16 H 1.080580 2.434808 4.761089 1.801787 3.728891 17 S 2.669806 4.158445 5.591831 2.748431 3.223983 18 O 3.156342 4.953980 6.037909 2.921752 2.397195 19 O 3.305784 3.829867 5.100276 3.757452 4.436771 16 17 18 19 16 H 0.000000 17 S 3.100232 0.000000 18 O 3.922363 1.416206 0.000000 19 O 3.451236 1.411782 2.619089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436949 0.7540027 0.6509218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4379278842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106973015380E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220320 -0.000112905 -0.000030023 2 6 -0.000671861 0.000074338 0.000347977 3 6 -0.000659383 0.000255457 0.000371050 4 6 -0.000422303 0.000274866 0.000301534 5 6 -0.000012828 0.000072881 -0.000040874 6 6 0.000119665 -0.000139074 -0.000278422 7 1 -0.000114003 0.000031077 0.000091292 8 1 -0.000011404 -0.000022124 -0.000010840 9 1 -0.000083365 0.000002907 0.000051768 10 6 -0.000953147 0.000441703 0.000583983 11 6 -0.000669528 0.000515181 0.000699489 12 1 0.000017390 0.000009486 -0.000012682 13 1 0.000045865 -0.000018483 -0.000049422 14 1 -0.000060688 0.000052423 0.000046060 15 1 -0.000069985 0.000041645 0.000028846 16 1 -0.000054996 0.000053208 0.000077838 17 16 0.001522194 -0.000780206 -0.001362209 18 8 0.002012643 -0.000361213 -0.000409676 19 8 0.000286053 -0.000391168 -0.000405689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012643 RMS 0.000495322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557787 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.72031 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841647 0.143486 -0.763528 2 6 0 -2.058065 1.193023 -0.447981 3 6 0 -0.884505 1.057289 0.428562 4 6 0 -0.579256 -0.297163 0.954730 5 6 0 -1.478101 -1.391417 0.554310 6 6 0 -2.544525 -1.184709 -0.243271 7 1 0 -0.306382 3.111081 0.281558 8 1 0 -3.709143 0.245215 -1.412956 9 1 0 -2.260956 2.192343 -0.834662 10 6 0 -0.116760 2.129938 0.694677 11 6 0 0.484549 -0.550238 1.744425 12 1 0 -1.239204 -2.382769 0.939543 13 1 0 -3.213389 -1.995479 -0.530479 14 1 0 1.128634 0.216561 2.151121 15 1 0 0.766900 2.104024 1.318600 16 1 0 0.717441 -1.537330 2.117088 17 16 0 2.116334 -0.306123 -0.380112 18 8 0 1.985914 1.096841 -0.513829 19 8 0 1.811277 -1.433452 -1.172423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471052 0.000000 4 C 2.874891 2.524902 1.484779 0.000000 5 C 2.439649 2.832010 2.522762 1.471615 0.000000 6 C 1.457070 2.435603 2.869421 2.466825 1.347637 7 H 4.040594 2.698068 2.138668 3.484788 4.660452 8 H 1.088418 2.134380 3.468318 3.961856 3.395033 9 H 2.130745 1.090563 2.186024 3.496810 3.922429 10 C 3.673875 2.439701 1.345669 2.484421 3.777948 11 C 4.223110 3.782921 2.487960 1.348831 2.444576 12 H 3.442418 3.921996 3.495842 2.187582 1.090071 13 H 2.183501 3.392363 3.957632 3.468253 2.133749 14 H 4.925815 4.226566 2.779705 2.147592 3.454051 15 H 4.604408 3.454151 2.148246 2.776731 4.224012 16 H 4.877520 4.662386 3.485599 2.137876 2.698883 17 S 4.993068 4.435950 3.393800 3.008003 3.869233 18 O 4.927127 4.045658 3.021419 3.268028 4.396789 19 O 4.929871 4.732334 4.004270 3.395670 3.715289 6 7 8 9 10 6 C 0.000000 7 H 4.872222 0.000000 8 H 2.183845 4.760604 0.000000 9 H 3.440151 2.431129 2.494590 0.000000 10 C 4.214341 1.081326 4.571598 2.634454 0.000000 11 C 3.678149 4.021294 5.309317 4.659532 2.940559 12 H 2.130319 5.611194 4.305944 5.012328 4.656648 13 H 1.089594 5.931868 2.458709 4.305521 5.301809 14 H 4.603126 3.732664 6.008956 4.930308 2.707997 15 H 4.921457 1.800431 5.563410 3.716483 1.082038 16 H 4.041789 5.101482 5.935766 5.611964 4.020946 17 S 4.744918 4.240831 5.941962 5.060595 3.475094 18 O 5.079720 3.153478 5.828153 4.397609 2.636099 19 O 4.460740 5.220279 5.775015 5.462925 4.461069 11 12 13 14 15 11 C 0.000000 12 H 2.641464 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080846 3.719018 5.562128 0.000000 15 H 2.702990 4.929447 6.005640 2.094387 0.000000 16 H 1.080495 2.435126 4.761400 1.801770 3.728202 17 S 2.689976 4.160959 5.593074 2.766928 3.242747 18 O 3.172803 4.961992 6.049419 2.934583 2.420374 19 O 3.323895 3.829756 5.096590 3.772861 4.450803 16 17 18 19 16 H 0.000000 17 S 3.115892 0.000000 18 O 3.933143 1.415344 0.000000 19 O 3.468162 1.411271 2.620425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376956 0.7496052 0.6476839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0480741077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109342458929E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223515 -0.000100836 -0.000003822 2 6 -0.000641706 0.000067599 0.000331858 3 6 -0.000613889 0.000236355 0.000331693 4 6 -0.000384319 0.000257352 0.000260758 5 6 0.000001591 0.000070511 -0.000051878 6 6 0.000109938 -0.000124630 -0.000252226 7 1 -0.000101627 0.000027680 0.000075852 8 1 -0.000013651 -0.000020100 -0.000006171 9 1 -0.000079672 0.000001241 0.000050142 10 6 -0.000862877 0.000400668 0.000492659 11 6 -0.000586694 0.000477901 0.000592830 12 1 0.000018453 0.000009650 -0.000014067 13 1 0.000043382 -0.000015693 -0.000044549 14 1 -0.000055781 0.000049317 0.000042131 15 1 -0.000064752 0.000039430 0.000025786 16 1 -0.000045953 0.000048503 0.000064582 17 16 0.001397481 -0.000740638 -0.001159682 18 8 0.001844210 -0.000353319 -0.000341431 19 8 0.000259381 -0.000330990 -0.000394465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844210 RMS 0.000448327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669093 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 3.98605 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845091 0.142013 -0.763512 2 6 0 -2.067034 1.194159 -0.443289 3 6 0 -0.892878 1.060857 0.433124 4 6 0 -0.584292 -0.293565 0.958367 5 6 0 -1.478054 -1.390535 0.553428 6 6 0 -2.542985 -1.186533 -0.246694 7 1 0 -0.323235 3.117398 0.292830 8 1 0 -3.712111 0.241783 -1.413910 9 1 0 -2.274363 2.193877 -0.826548 10 6 0 -0.128884 2.135325 0.701344 11 6 0 0.476440 -0.543546 1.752462 12 1 0 -1.236016 -2.381762 0.937050 13 1 0 -3.207284 -1.999486 -0.538227 14 1 0 1.120109 0.224801 2.156703 15 1 0 0.757186 2.109713 1.321803 16 1 0 0.710524 -1.529539 2.127057 17 16 0 2.123624 -0.310164 -0.385914 18 8 0 2.005107 1.093310 -0.517202 19 8 0 1.813967 -1.436781 -1.176636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523138 1.471778 0.000000 6 C 1.457190 2.435749 2.869803 2.466991 1.347550 7 H 4.040858 2.698436 2.138583 3.485077 4.660792 8 H 1.088437 2.134340 3.468500 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497089 3.922557 10 C 3.673809 2.439754 1.345403 2.484545 3.778072 11 C 4.222876 3.782882 2.487929 1.348416 2.444405 12 H 3.442452 3.922134 3.496185 2.187639 1.090082 13 H 2.183565 3.392425 3.957991 3.468436 2.133722 14 H 4.925172 4.225812 2.778818 2.147019 3.454019 15 H 4.603996 3.453984 2.147687 2.776219 4.223557 16 H 4.877691 4.662621 3.485751 2.137759 2.699167 17 S 5.003516 4.452852 3.413181 3.023272 3.875777 18 O 4.948742 4.074059 3.049997 3.287204 4.410004 19 O 4.936607 4.745715 4.019519 3.408347 3.719229 6 7 8 9 10 6 C 0.000000 7 H 4.872597 0.000000 8 H 2.183880 4.760946 0.000000 9 H 3.440285 2.431625 2.494552 0.000000 10 C 4.214427 1.081260 4.571577 2.634570 0.000000 11 C 3.677905 4.021507 5.309106 4.659580 2.940682 12 H 2.130257 5.611501 4.305932 5.012476 4.656755 13 H 1.089576 5.932192 2.458649 4.305550 5.301862 14 H 4.602873 3.731539 6.008320 4.929451 2.707057 15 H 4.921031 1.800424 5.563084 3.716555 1.082010 16 H 4.041989 5.101673 5.935969 5.612233 4.021006 17 S 4.750226 4.265676 5.951238 5.080026 3.498047 18 O 5.094703 3.189711 5.849425 4.429537 2.669188 19 O 4.462113 5.240946 5.780261 5.478931 4.478998 11 12 13 14 15 11 C 0.000000 12 H 2.641295 0.000000 13 H 4.575679 2.491681 0.000000 14 H 1.080776 3.719280 5.562052 0.000000 15 H 2.702603 4.928918 6.005185 2.093242 0.000000 16 H 1.080416 2.435450 4.761702 1.801762 3.727568 17 S 2.709305 4.162803 5.594246 2.785341 3.261787 18 O 3.188650 4.969492 6.060928 2.947422 2.443833 19 O 3.341626 3.829237 5.092855 3.788594 4.465043 16 17 18 19 16 H 0.000000 17 S 3.130296 0.000000 18 O 3.943018 1.414575 0.000000 19 O 3.484334 1.410814 2.621593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320846 0.7452114 0.6443858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6634013359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111489659789E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226318 -0.000090010 0.000020332 2 6 -0.000609711 0.000060961 0.000313737 3 6 -0.000568786 0.000218234 0.000293513 4 6 -0.000346759 0.000239579 0.000221425 5 6 0.000015415 0.000067428 -0.000062930 6 6 0.000098396 -0.000110501 -0.000225865 7 1 -0.000091086 0.000024660 0.000063240 8 1 -0.000015717 -0.000018278 -0.000001874 9 1 -0.000075601 -0.000000405 0.000048040 10 6 -0.000782608 0.000364538 0.000414268 11 6 -0.000513910 0.000442134 0.000500484 12 1 0.000019425 0.000009840 -0.000015569 13 1 0.000040459 -0.000013058 -0.000039679 14 1 -0.000051233 0.000046092 0.000038233 15 1 -0.000059849 0.000037249 0.000022575 16 1 -0.000038277 0.000044247 0.000053325 17 16 0.001281002 -0.000699715 -0.000983072 18 8 0.001689804 -0.000344350 -0.000280339 19 8 0.000235355 -0.000278646 -0.000379844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689804 RMS 0.000406024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889626 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 4.25180 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848931 0.140553 -0.763134 2 6 0 -2.076393 1.195310 -0.438402 3 6 0 -0.901423 1.064471 0.437555 4 6 0 -0.589287 -0.289862 0.961749 5 6 0 -1.477790 -1.389610 0.552284 6 6 0 -2.541479 -1.188329 -0.250050 7 1 0 -0.339942 3.123579 0.303211 8 1 0 -3.715718 0.238363 -1.414172 9 1 0 -2.288386 2.195406 -0.818081 10 6 0 -0.141008 2.140750 0.707522 11 6 0 0.468627 -0.536727 1.759945 12 1 0 -1.232328 -2.380727 0.934039 13 1 0 -3.201132 -2.003497 -0.545852 14 1 0 1.111452 0.233242 2.162282 15 1 0 0.747255 2.115683 1.324820 16 1 0 0.704169 -1.521687 2.136133 17 16 0 2.130989 -0.314390 -0.391324 18 8 0 2.024496 1.089577 -0.520232 19 8 0 1.816661 -1.439875 -1.181091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525399 1.485405 0.000000 5 C 2.439621 2.832242 2.523465 1.471919 0.000000 6 C 1.457296 2.435881 2.870138 2.467135 1.347475 7 H 4.041109 2.698791 2.138512 3.485316 4.661074 8 H 1.088456 2.134306 3.468660 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673753 2.439818 1.345173 2.484645 3.778165 11 C 4.222657 3.782830 2.487888 1.348051 2.444258 12 H 3.442478 3.922254 3.496482 2.187690 1.090093 13 H 2.183623 3.392485 3.958306 3.468594 2.133698 14 H 4.924559 4.225102 2.778001 2.146492 3.453971 15 H 4.603612 3.453841 2.147189 2.775754 4.223117 16 H 4.877839 4.662813 3.485872 2.137662 2.699438 17 S 5.014461 4.470287 3.432757 3.038307 3.881981 18 O 4.970909 4.103067 3.078796 3.306203 4.422970 19 O 4.943702 4.759375 4.034816 3.420947 3.722972 6 7 8 9 10 6 C 0.000000 7 H 4.872927 0.000000 8 H 2.183911 4.761274 0.000000 9 H 3.440404 2.432125 2.494517 0.000000 10 C 4.214496 1.081201 4.571565 2.634708 0.000000 11 C 3.677690 4.021654 5.308910 4.659602 2.940771 12 H 2.130201 5.611745 4.305921 5.012602 4.656828 13 H 1.089560 5.932472 2.458600 4.305578 5.301895 14 H 4.602620 3.730515 6.007713 4.928646 2.706210 15 H 4.920618 1.800427 5.562781 3.716651 1.081987 16 H 4.042181 5.101791 5.936147 5.612446 4.021032 17 S 4.755595 4.290398 5.961185 5.100203 3.520958 18 O 5.109792 3.225800 5.871434 4.462344 2.702175 19 O 4.463574 5.261103 5.786019 5.495312 4.496688 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575506 2.491701 0.000000 14 H 1.080717 3.719505 5.561958 0.000000 15 H 2.702266 4.928403 6.004733 2.092264 0.000000 16 H 1.080344 2.435775 4.761991 1.801760 3.727002 17 S 2.727791 4.163921 5.595398 2.803616 3.281025 18 O 3.203872 4.976426 6.072475 2.960209 2.467479 19 O 3.358953 3.828225 5.089150 3.804573 4.479420 16 17 18 19 16 H 0.000000 17 S 3.143473 0.000000 18 O 3.951992 1.413889 0.000000 19 O 3.499758 1.410407 2.622605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268745 0.7408286 0.6410313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2844422920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113437265078E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228332 -0.000080533 0.000041870 2 6 -0.000576899 0.000054666 0.000294843 3 6 -0.000525077 0.000201132 0.000257461 4 6 -0.000310773 0.000222036 0.000184646 5 6 0.000027939 0.000063986 -0.000073199 6 6 0.000085965 -0.000097028 -0.000200429 7 1 -0.000081987 0.000021931 0.000052924 8 1 -0.000017515 -0.000016669 0.000001991 9 1 -0.000071326 -0.000001963 0.000045687 10 6 -0.000710728 0.000332223 0.000347048 11 6 -0.000450174 0.000408316 0.000420800 12 1 0.000020207 0.000010112 -0.000017053 13 1 0.000037286 -0.000010638 -0.000035015 14 1 -0.000047060 0.000042828 0.000034426 15 1 -0.000055243 0.000035070 0.000019341 16 1 -0.000031792 0.000040440 0.000043809 17 16 0.001173040 -0.000657938 -0.000830964 18 8 0.001548488 -0.000334420 -0.000225729 19 8 0.000213981 -0.000233551 -0.000362457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548488 RMS 0.000368082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210580 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.51754 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853186 0.139113 -0.762367 2 6 0 -2.086116 1.196467 -0.433344 3 6 0 -0.910104 1.068121 0.441819 4 6 0 -0.594207 -0.286072 0.964835 5 6 0 -1.477297 -1.388648 0.550853 6 6 0 -2.540035 -1.190089 -0.253306 7 1 0 -0.356549 3.129650 0.312780 8 1 0 -3.719997 0.234965 -1.413693 9 1 0 -2.302974 2.196912 -0.809312 10 6 0 -0.153129 2.146214 0.713216 11 6 0 0.461110 -0.529799 1.766879 12 1 0 -1.228115 -2.379673 0.930461 13 1 0 -3.195000 -2.007488 -0.553285 14 1 0 1.102696 0.241863 2.167816 15 1 0 0.737158 2.121908 1.327589 16 1 0 0.698355 -1.513788 2.144347 17 16 0 2.138415 -0.318785 -0.396352 18 8 0 2.044062 1.085649 -0.522892 19 8 0 1.819359 -1.442739 -1.185757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467527 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439605 2.832335 2.523749 1.472042 0.000000 6 C 1.457390 2.436002 2.870433 2.467258 1.347408 7 H 4.041343 2.699130 2.138452 3.485515 4.661307 8 H 1.088473 2.134277 3.468800 3.962252 3.394888 9 H 2.130605 1.090537 2.186227 3.497527 3.922759 10 C 3.673705 2.439889 1.344973 2.484728 3.778232 11 C 4.222451 3.782768 2.487842 1.347728 2.444129 12 H 3.442500 3.922359 3.496739 2.187736 1.090103 13 H 2.183677 3.392541 3.958579 3.468730 2.133678 14 H 4.923976 4.224432 2.777252 2.146009 3.453912 15 H 4.603256 3.453723 2.146748 2.775335 4.222693 16 H 4.877962 4.662966 3.485971 2.137581 2.699694 17 S 5.025905 4.488210 3.452464 3.053051 3.887825 18 O 4.993628 4.132635 3.107744 3.324968 4.435657 19 O 4.951181 4.773288 4.050110 3.433399 3.726484 6 7 8 9 10 6 C 0.000000 7 H 4.873214 0.000000 8 H 2.183939 4.761586 0.000000 9 H 3.440512 2.432625 2.494488 0.000000 10 C 4.214546 1.081146 4.571560 2.634862 0.000000 11 C 3.677499 4.021758 5.308725 4.659600 2.940840 12 H 2.130152 5.611934 4.305910 5.012710 4.656870 13 H 1.089544 5.932711 2.458560 4.305606 5.301909 14 H 4.602370 3.729593 6.007131 4.927890 2.705459 15 H 4.920218 1.800438 5.562500 3.716769 1.081968 16 H 4.042362 5.101860 5.936297 5.612609 4.021041 17 S 4.761043 4.315023 5.971819 5.121056 3.543803 18 O 5.124998 3.261782 5.894198 4.495961 2.735034 19 O 4.465155 5.280808 5.792333 5.512024 4.514132 11 12 13 14 15 11 C 0.000000 12 H 2.641044 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080669 3.719702 5.561849 0.000000 15 H 2.701985 4.927904 6.004287 2.091450 0.000000 16 H 1.080279 2.436096 4.762266 1.801764 3.726510 17 S 2.745442 4.164279 5.596576 2.821701 3.300376 18 O 3.218456 4.982754 6.084093 2.972886 2.491207 19 O 3.375850 3.826660 5.085544 3.820725 4.493860 16 17 18 19 16 H 0.000000 17 S 3.155464 0.000000 18 O 3.960071 1.413277 0.000000 19 O 3.514440 1.410046 2.623476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220750 0.7364630 0.6376249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9116981557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115205888652E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229209 -0.000072385 0.000060475 2 6 -0.000544104 0.000048851 0.000276133 3 6 -0.000483427 0.000185057 0.000224156 4 6 -0.000277136 0.000205054 0.000151156 5 6 0.000038624 0.000060444 -0.000082103 6 6 0.000073428 -0.000084427 -0.000176667 7 1 -0.000074009 0.000019437 0.000044425 8 1 -0.000018967 -0.000015274 0.000005382 9 1 -0.000066988 -0.000003397 0.000043271 10 6 -0.000645803 0.000302933 0.000289220 11 6 -0.000394444 0.000376545 0.000352200 12 1 0.000020720 0.000010496 -0.000018405 13 1 0.000034036 -0.000008453 -0.000030700 14 1 -0.000043245 0.000039575 0.000030756 15 1 -0.000050883 0.000032876 0.000016122 16 1 -0.000026328 0.000037044 0.000035776 17 16 0.001073612 -0.000615807 -0.000701096 18 8 0.001418994 -0.000323691 -0.000177066 19 8 0.000195128 -0.000194879 -0.000343036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418994 RMS 0.000334083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006624017 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.78329 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857867 0.137695 -0.761197 2 6 0 -2.096185 1.197622 -0.428130 3 6 0 -0.918891 1.071796 0.445891 4 6 0 -0.599026 -0.282209 0.967597 5 6 0 -1.476574 -1.387653 0.549119 6 6 0 -2.538679 -1.191805 -0.256439 7 1 0 -0.373076 3.135626 0.321595 8 1 0 -3.724972 0.231593 -1.412442 9 1 0 -2.318086 2.198382 -0.800272 10 6 0 -0.165234 2.151708 0.718425 11 6 0 0.453884 -0.522779 1.773269 12 1 0 -1.223373 -2.378601 0.926289 13 1 0 -3.188940 -2.011437 -0.560479 14 1 0 1.093871 0.250643 2.173263 15 1 0 0.726952 2.128353 1.330046 16 1 0 0.693062 -1.505851 2.151732 17 16 0 2.145893 -0.323331 -0.401008 18 8 0 2.063783 1.081536 -0.525156 19 8 0 1.822068 -1.445383 -1.190603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875310 2.525755 1.485874 0.000000 5 C 2.439587 2.832416 2.523996 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347349 7 H 4.041561 2.699454 2.138400 3.485680 4.661494 8 H 1.088490 2.134252 3.468924 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673663 2.439967 1.344798 2.484796 3.778274 11 C 4.222254 3.782695 2.487793 1.347441 2.444016 12 H 3.442517 3.922451 3.496960 2.187779 1.090112 13 H 2.183727 3.392594 3.958817 3.468847 2.133661 14 H 4.923417 4.223798 2.776566 2.145567 3.453844 15 H 4.602928 3.453628 2.146356 2.774959 4.222283 16 H 4.878062 4.663084 3.486051 2.137514 2.699937 17 S 5.037846 4.506579 3.472250 3.067466 3.893300 18 O 5.016890 4.162718 3.136777 3.343450 4.448043 19 O 4.959063 4.787436 4.065360 3.445649 3.729745 6 7 8 9 10 6 C 0.000000 7 H 4.873461 0.000000 8 H 2.183964 4.761880 0.000000 9 H 3.440609 2.433120 2.494462 0.000000 10 C 4.214580 1.081095 4.571561 2.635032 0.000000 11 C 3.677328 4.021833 5.308547 4.659576 2.940898 12 H 2.130108 5.612072 4.305900 5.012802 4.656883 13 H 1.089530 5.932908 2.458528 4.305632 5.301902 14 H 4.602122 3.728771 6.006571 4.927174 2.704800 15 H 4.919831 1.800454 5.562246 3.716910 1.081953 16 H 4.042532 5.101897 5.936420 5.612725 4.021041 17 S 4.766588 4.339556 5.983143 5.142524 3.566546 18 O 5.140325 3.297659 5.917716 4.530321 2.767720 19 O 4.466886 5.300098 5.799234 5.529037 4.531315 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080629 3.719877 5.561727 0.000000 15 H 2.701761 4.927415 6.003845 2.090799 0.000000 16 H 1.080218 2.436417 4.762525 1.801771 3.726091 17 S 2.762273 4.163869 5.597819 2.839554 3.319743 18 O 3.232392 4.988450 6.095804 2.985394 2.514899 19 O 3.392294 3.824505 5.082093 3.836973 4.508274 16 17 18 19 16 H 0.000000 17 S 3.166315 0.000000 18 O 3.967263 1.412730 0.000000 19 O 3.528387 1.409725 2.624227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176938 0.7321195 0.6341714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5456231338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116813920355E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228713 -0.000065453 0.000076059 2 6 -0.000511944 0.000043573 0.000258278 3 6 -0.000444217 0.000169961 0.000193911 4 6 -0.000246325 0.000188817 0.000121324 5 6 0.000047165 0.000056981 -0.000089310 6 6 0.000061372 -0.000072798 -0.000155020 7 1 -0.000066906 0.000017139 0.000037357 8 1 -0.000020026 -0.000014076 0.000008298 9 1 -0.000062689 -0.000004705 0.000040926 10 6 -0.000586601 0.000276095 0.000239117 11 6 -0.000345729 0.000346758 0.000293242 12 1 0.000020916 0.000011002 -0.000019557 13 1 0.000030839 -0.000006499 -0.000026804 14 1 -0.000039756 0.000036369 0.000027265 15 1 -0.000046730 0.000030668 0.000012933 16 1 -0.000021733 0.000034008 0.000029004 17 16 0.000982537 -0.000573799 -0.000590834 18 8 0.001299963 -0.000312323 -0.000133877 19 8 0.000178576 -0.000161720 -0.000322313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299963 RMS 0.000303583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.04903 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862977 0.136302 -0.759613 2 6 0 -2.106581 1.198773 -0.422766 3 6 0 -0.927759 1.075489 0.449750 4 6 0 -0.603728 -0.278288 0.970019 5 6 0 -1.475625 -1.386626 0.547077 6 6 0 -2.537431 -1.193471 -0.259438 7 1 0 -0.389526 3.141512 0.329697 8 1 0 -3.730652 0.228253 -1.410405 9 1 0 -2.333689 2.199810 -0.790973 10 6 0 -0.177299 2.157220 0.723139 11 6 0 0.446943 -0.515685 1.779120 12 1 0 -1.218112 -2.377509 0.921513 13 1 0 -3.182993 -2.015329 -0.567407 14 1 0 1.085005 0.259554 2.178583 15 1 0 0.716709 2.134979 1.332113 16 1 0 0.688264 -1.497888 2.158319 17 16 0 2.153414 -0.328007 -0.405309 18 8 0 2.083628 1.077250 -0.526998 19 8 0 1.824792 -1.447813 -1.195599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524210 1.472243 0.000000 6 C 1.457550 2.436213 2.870918 2.467454 1.347296 7 H 4.041762 2.699762 2.138354 3.485817 4.661641 8 H 1.088506 2.134232 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186351 3.497831 3.922904 10 C 3.673626 2.440051 1.344646 2.484852 3.778292 11 C 4.222064 3.782612 2.487742 1.347187 2.443918 12 H 3.442530 3.922532 3.497150 2.187819 1.090122 13 H 2.183774 3.392644 3.959021 3.468948 2.133647 14 H 4.922880 4.223195 2.775938 2.145162 3.453773 15 H 4.602627 3.453556 2.146010 2.774621 4.221885 16 H 4.878137 4.663169 3.486116 2.137458 2.700167 17 S 5.050276 4.525364 3.492070 3.081531 3.898415 18 O 5.040674 4.193267 3.165832 3.361611 4.460113 19 O 4.967361 4.801810 4.080534 3.457658 3.732749 6 7 8 9 10 6 C 0.000000 7 H 4.873669 0.000000 8 H 2.183987 4.762158 0.000000 9 H 3.440697 2.433613 2.494441 0.000000 10 C 4.214595 1.081049 4.571568 2.635216 0.000000 11 C 3.677173 4.021890 5.308371 4.659528 2.940952 12 H 2.130070 5.612165 4.305891 5.012881 4.656867 13 H 1.089517 5.933065 2.458503 4.305659 5.301874 14 H 4.601877 3.728043 6.006027 4.926492 2.704231 15 H 4.919455 1.800473 5.562016 3.717072 1.081940 16 H 4.042689 5.101914 5.936512 5.612797 4.021039 17 S 4.772246 4.363982 5.995154 5.164560 3.589146 18 O 5.155769 3.333406 5.941974 4.565360 2.800173 19 O 4.468789 5.318988 5.806745 5.546335 4.548207 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575102 2.491750 0.000000 14 H 1.080597 3.720037 5.561597 0.000000 15 H 2.701594 4.926933 6.003408 2.090305 0.000000 16 H 1.080162 2.436738 4.762769 1.801781 3.725741 17 S 2.778308 4.162704 5.599158 2.857136 3.339020 18 O 3.245668 4.993499 6.107617 2.997674 2.538415 19 O 3.408267 3.821749 5.078839 3.853245 4.522563 16 17 18 19 16 H 0.000000 17 S 3.176079 0.000000 18 O 3.973576 1.412241 0.000000 19 O 3.541606 1.409438 2.624875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137359 0.7278022 0.6306759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1866153184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118277534969E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226748 -0.000059575 0.000088724 2 6 -0.000480828 0.000038826 0.000241677 3 6 -0.000407605 0.000155790 0.000166775 4 6 -0.000218509 0.000173420 0.000095220 5 6 0.000053466 0.000053682 -0.000094744 6 6 0.000050160 -0.000062166 -0.000135640 7 1 -0.000060483 0.000015011 0.000031401 8 1 -0.000020687 -0.000013055 0.000010769 9 1 -0.000058494 -0.000005904 0.000038746 10 6 -0.000532124 0.000251298 0.000195311 11 6 -0.000303160 0.000318830 0.000242694 12 1 0.000020785 0.000011622 -0.000020479 13 1 0.000027788 -0.000004755 -0.000023353 14 1 -0.000036564 0.000033231 0.000023965 15 1 -0.000042759 0.000028451 0.000009780 16 1 -0.000017881 0.000031280 0.000023294 17 16 0.000899438 -0.000532359 -0.000497487 18 8 0.001190110 -0.000300422 -0.000095704 19 8 0.000164095 -0.000133205 -0.000300947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190110 RMS 0.000276152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007787177 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.31478 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868517 0.134936 -0.757613 2 6 0 -2.117295 1.199914 -0.417248 3 6 0 -0.936686 1.079188 0.453387 4 6 0 -0.608306 -0.274321 0.972093 5 6 0 -1.474464 -1.385568 0.544727 6 6 0 -2.536306 -1.195083 -0.262298 7 1 0 -0.405884 3.147305 0.337103 8 1 0 -3.737035 0.224945 -1.407575 9 1 0 -2.349762 2.201191 -0.781408 10 6 0 -0.189295 2.162734 0.727338 11 6 0 0.440279 -0.508536 1.784443 12 1 0 -1.212353 -2.376395 0.916135 13 1 0 -3.177190 -2.019152 -0.574063 14 1 0 1.076124 0.268570 2.183743 15 1 0 0.706505 2.141740 1.333701 16 1 0 0.683937 -1.489912 2.164141 17 16 0 2.160976 -0.332793 -0.409273 18 8 0 2.103566 1.072804 -0.528395 19 8 0 1.827540 -1.450035 -1.200720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875400 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871114 2.467531 1.347250 7 H 4.041947 2.700056 2.138312 3.485930 4.661749 8 H 1.088521 2.134215 3.469131 3.962453 3.394770 9 H 2.130513 1.090508 2.186411 3.497942 3.922960 10 C 3.673592 2.440140 1.344513 2.484896 3.778287 11 C 4.221875 3.782516 2.487691 1.346959 2.443833 12 H 3.442541 3.922603 3.497311 2.187857 1.090131 13 H 2.183819 3.392692 3.959195 3.469034 2.133634 14 H 4.922360 4.222615 2.775363 2.144792 3.453700 15 H 4.602351 3.453506 2.145704 2.774318 4.221493 16 H 4.878186 4.663221 3.486169 2.137412 2.700386 17 S 5.063192 4.544542 3.511892 3.095241 3.903188 18 O 5.064952 4.224237 3.194850 3.379417 4.471854 19 O 4.976085 4.816407 4.095605 3.469404 3.735501 6 7 8 9 10 6 C 0.000000 7 H 4.873839 0.000000 8 H 2.184008 4.762421 0.000000 9 H 3.440777 2.434104 2.494426 0.000000 10 C 4.214591 1.081007 4.571580 2.635415 0.000000 11 C 3.677030 4.021934 5.308194 4.659457 2.941006 12 H 2.130036 5.612213 4.305882 5.012948 4.656821 13 H 1.089505 5.933181 2.458484 4.305685 5.301824 14 H 4.601635 3.727404 6.005495 4.925834 2.703748 15 H 4.919087 1.800493 5.561811 3.717255 1.081930 16 H 4.042832 5.101917 5.936572 5.612827 4.021039 17 S 4.778034 4.388272 6.007847 5.187130 3.611553 18 O 5.171318 3.368973 5.966946 4.601022 2.832318 19 O 4.470882 5.337473 5.814881 5.563912 4.564770 11 12 13 14 15 11 C 0.000000 12 H 2.640842 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080571 3.720188 5.561461 0.000000 15 H 2.701483 4.926451 6.002972 2.089965 0.000000 16 H 1.080111 2.437065 4.762998 1.801793 3.725458 17 S 2.793578 4.160813 5.600623 2.874418 3.358089 18 O 3.258278 4.997895 6.119531 3.009672 2.561602 19 O 3.423756 3.818398 5.075816 3.869473 4.536613 16 17 18 19 16 H 0.000000 17 S 3.184812 0.000000 18 O 3.979021 1.411803 0.000000 19 O 3.554111 1.409183 2.625438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102051 0.7235136 0.6271434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350159481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610845953E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223388 -0.000054580 0.000098761 2 6 -0.000450991 0.000034577 0.000226509 3 6 -0.000373571 0.000142465 0.000142594 4 6 -0.000193661 0.000158873 0.000072691 5 6 0.000057608 0.000050577 -0.000098505 6 6 0.000039976 -0.000052482 -0.000118509 7 1 -0.000054603 0.000013038 0.000026316 8 1 -0.000020960 -0.000012188 0.000012840 9 1 -0.000054440 -0.000007020 0.000036779 10 6 -0.000481602 0.000228235 0.000156625 11 6 -0.000265979 0.000292616 0.000199454 12 1 0.000020343 0.000012333 -0.000021164 13 1 0.000024936 -0.000003192 -0.000020331 14 1 -0.000033641 0.000030184 0.000020889 15 1 -0.000038953 0.000026242 0.000006649 16 1 -0.000014666 0.000028813 0.000018492 17 16 0.000823827 -0.000491880 -0.000418509 18 8 0.001088307 -0.000288080 -0.000062090 19 8 0.000151458 -0.000108533 -0.000279492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088307 RMS 0.000251398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008570154 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.58052 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874485 0.133597 -0.755194 2 6 0 -2.128318 1.201046 -0.411566 3 6 0 -0.945654 1.082886 0.456793 4 6 0 -0.612756 -0.270321 0.973819 5 6 0 -1.473107 -1.384478 0.542072 6 6 0 -2.535317 -1.196638 -0.265019 7 1 0 -0.422121 3.152998 0.343816 8 1 0 -3.744120 0.221673 -1.403951 9 1 0 -2.366293 2.202526 -0.771555 10 6 0 -0.201181 2.168229 0.730994 11 6 0 0.433880 -0.501350 1.789249 12 1 0 -1.206129 -2.375253 0.910164 13 1 0 -3.171553 -2.022896 -0.580449 14 1 0 1.067249 0.277664 2.188714 15 1 0 0.696427 2.148589 1.334708 16 1 0 0.680049 -1.481937 2.169230 17 16 0 2.168580 -0.337672 -0.412918 18 8 0 2.123558 1.068209 -0.529324 19 8 0 1.830321 -1.452053 -1.205941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467883 1.471972 0.000000 4 C 2.875422 2.526091 1.486373 0.000000 5 C 2.439531 2.832607 2.524552 1.472398 0.000000 6 C 1.457680 2.436393 2.871283 2.467594 1.347209 7 H 4.042115 2.700338 2.138274 3.486022 4.661820 8 H 1.088535 2.134201 3.469217 3.962485 3.394736 9 H 2.130491 1.090498 2.186470 3.498027 3.923009 10 C 3.673559 2.440235 1.344395 2.484931 3.778256 11 C 4.221685 3.782406 2.487641 1.346755 2.443760 12 H 3.442551 3.922667 3.497444 2.187895 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.921850 4.222054 2.774835 2.144452 3.453629 15 H 4.602096 3.453476 2.145434 2.774045 4.221103 16 H 4.878208 4.663243 3.486211 2.137374 2.700596 17 S 5.076589 4.564098 3.531690 3.108602 3.907646 18 O 5.089691 4.255581 3.223772 3.396839 4.483254 19 O 4.985244 4.831230 4.110551 3.480872 3.738014 6 7 8 9 10 6 C 0.000000 7 H 4.873972 0.000000 8 H 2.184028 4.762670 0.000000 9 H 3.440852 2.434596 2.494415 0.000000 10 C 4.214566 1.080967 4.571596 2.635630 0.000000 11 C 3.676897 4.021973 5.308010 4.659360 2.941064 12 H 2.130007 5.612216 4.305874 5.013005 4.656743 13 H 1.089493 5.933255 2.458471 4.305712 5.301748 14 H 4.601397 3.726850 6.004968 4.925190 2.703349 15 H 4.918723 1.800514 5.561628 3.717460 1.081922 16 H 4.042962 5.101915 5.936597 5.612815 4.021045 17 S 4.783967 4.412386 6.021215 5.210212 3.633709 18 O 5.186955 3.404291 5.992599 4.637254 2.864063 19 O 4.473183 5.355533 5.823655 5.581775 4.580956 11 12 13 14 15 11 C 0.000000 12 H 2.640820 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080551 3.720337 5.561320 0.000000 15 H 2.701428 4.925962 6.002531 2.089783 0.000000 16 H 1.080063 2.437402 4.763214 1.801805 3.725240 17 S 2.808116 4.158238 5.602238 2.891376 3.376821 18 O 3.270216 5.001637 6.131537 3.021337 2.584287 19 O 3.438757 3.814476 5.073051 3.885599 4.550300 16 17 18 19 16 H 0.000000 17 S 3.192578 0.000000 18 O 3.983611 1.411410 0.000000 19 O 3.565922 1.408953 2.625932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071049 0.7192552 0.6235789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4911189361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120826153139E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218802 -0.000050303 0.000106535 2 6 -0.000422524 0.000030784 0.000212817 3 6 -0.000342005 0.000129919 0.000121078 4 6 -0.000171625 0.000145161 0.000053446 5 6 0.000059803 0.000047648 -0.000100800 6 6 0.000030842 -0.000043673 -0.000103462 7 1 -0.000049163 0.000011208 0.000021917 8 1 -0.000020889 -0.000011455 0.000014576 9 1 -0.000050535 -0.000008090 0.000035042 10 6 -0.000434441 0.000206678 0.000122115 11 6 -0.000233540 0.000267988 0.000162581 12 1 0.000019628 0.000013108 -0.000021640 13 1 0.000022300 -0.000001781 -0.000017709 14 1 -0.000030961 0.000027249 0.000018055 15 1 -0.000035323 0.000024054 0.000003551 16 1 -0.000011999 0.000026571 0.000014463 17 16 0.000755111 -0.000452693 -0.000351634 18 8 0.000993655 -0.000275352 -0.000032575 19 8 0.000140469 -0.000087019 -0.000258357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993655 RMS 0.000228980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009519026 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 5.84627 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880880 0.132288 -0.752352 2 6 0 -2.139647 1.202167 -0.405702 3 6 0 -0.954645 1.086571 0.459960 4 6 0 -0.617080 -0.266299 0.975198 5 6 0 -1.471573 -1.383359 0.539119 6 6 0 -2.534474 -1.198134 -0.267605 7 1 0 -0.438195 3.158576 0.349820 8 1 0 -3.751901 0.218441 -1.399527 9 1 0 -2.383278 2.203817 -0.761380 10 6 0 -0.212912 2.173684 0.734067 11 6 0 0.427732 -0.494146 1.793555 12 1 0 -1.199472 -2.374079 0.903611 13 1 0 -3.166100 -2.026552 -0.586578 14 1 0 1.058397 0.286806 2.193472 15 1 0 0.686571 2.155475 1.335019 16 1 0 0.676568 -1.473977 2.173622 17 16 0 2.176230 -0.342624 -0.416258 18 8 0 2.143567 1.063480 -0.529760 19 8 0 1.833148 -1.453866 -1.211245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875429 2.526161 1.486498 0.000000 5 C 2.439514 2.832658 2.524685 1.472462 0.000000 6 C 1.457737 2.436473 2.871426 2.467647 1.347172 7 H 4.042266 2.700610 2.138237 3.486096 4.661853 8 H 1.088548 2.134190 3.469292 3.962499 3.394703 9 H 2.130474 1.090488 2.186527 3.498089 3.923051 10 C 3.673526 2.440334 1.344291 2.484958 3.778199 11 C 4.221489 3.782281 2.487591 1.346571 2.443699 12 H 3.442560 3.922724 3.497551 2.187931 1.090147 13 H 2.183901 3.392779 3.959459 3.469170 2.133616 14 H 4.921347 4.221502 2.774351 2.144140 3.453561 15 H 4.601858 3.453464 2.145197 2.773799 4.220708 16 H 4.878201 4.663232 3.486244 2.137342 2.700800 17 S 5.090467 4.584025 3.551441 3.121627 3.911820 18 O 5.114854 4.287254 3.252536 3.413851 4.494303 19 O 4.994850 4.846289 4.125353 3.492057 3.740311 6 7 8 9 10 6 C 0.000000 7 H 4.874067 0.000000 8 H 2.184046 4.762905 0.000000 9 H 3.440922 2.435093 2.494410 0.000000 10 C 4.214518 1.080931 4.571614 2.635860 0.000000 11 C 3.676771 4.022012 5.307814 4.659235 2.941132 12 H 2.129983 5.612174 4.305868 5.013055 4.656629 13 H 1.089482 5.933285 2.458463 4.305739 5.301642 14 H 4.601160 3.726380 6.004439 4.924551 2.703035 15 H 4.918356 1.800535 5.561464 3.717687 1.081917 16 H 4.043078 5.101911 5.936583 5.612759 4.021060 17 S 4.790066 4.436271 6.035259 5.233792 3.655551 18 O 5.202662 3.439270 6.018898 4.674006 2.895307 19 O 4.475710 5.373132 5.833082 5.599935 4.596708 11 12 13 14 15 11 C 0.000000 12 H 2.640822 0.000000 13 H 4.574815 2.491800 0.000000 14 H 1.080536 3.720487 5.561176 0.000000 15 H 2.701434 4.925457 6.002079 2.089765 0.000000 16 H 1.080018 2.437753 4.763418 1.801817 3.725087 17 S 2.821964 4.155024 5.604027 2.907994 3.395078 18 O 3.281476 5.004725 6.143622 3.032624 2.606279 19 O 3.453271 3.810012 5.070569 3.901574 4.563490 16 17 18 19 16 H 0.000000 17 S 3.199442 0.000000 18 O 3.987361 1.411056 0.000000 19 O 3.577067 1.408747 2.626369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044396 0.7150277 0.6199872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1551907971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121934238618E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213240 -0.000046638 0.000112450 2 6 -0.000395430 0.000027407 0.000200536 3 6 -0.000312735 0.000118122 0.000101908 4 6 -0.000152140 0.000132217 0.000037113 5 6 0.000060322 0.000044853 -0.000101908 6 6 0.000022684 -0.000035634 -0.000090274 7 1 -0.000044088 0.000009509 0.000018065 8 1 -0.000020519 -0.000010834 0.000016045 9 1 -0.000046778 -0.000009135 0.000033546 10 6 -0.000390225 0.000186440 0.000091028 11 6 -0.000205308 0.000244846 0.000131255 12 1 0.000018680 0.000013934 -0.000021940 13 1 0.000019881 -0.000000500 -0.000015437 14 1 -0.000028509 0.000024440 0.000015472 15 1 -0.000031892 0.000021904 0.000000487 16 1 -0.000009801 0.000024516 0.000011097 17 16 0.000692687 -0.000415039 -0.000294867 18 8 0.000905457 -0.000262286 -0.000006706 19 8 0.000130953 -0.000068119 -0.000237870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905457 RMS 0.000208615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010659024 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.11201 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887703 0.131011 -0.749079 2 6 0 -2.151282 1.203277 -0.399637 3 6 0 -0.963641 1.090234 0.462881 4 6 0 -0.621280 -0.262268 0.976234 5 6 0 -1.469883 -1.382209 0.535870 6 6 0 -2.533792 -1.199568 -0.270061 7 1 0 -0.454053 3.164024 0.355082 8 1 0 -3.760382 0.215252 -1.394293 9 1 0 -2.400713 2.205066 -0.750841 10 6 0 -0.224435 2.179074 0.736506 11 6 0 0.421817 -0.486944 1.797377 12 1 0 -1.192418 -2.372870 0.896480 13 1 0 -3.160851 -2.030112 -0.592464 14 1 0 1.049577 0.295967 2.198003 15 1 0 0.677037 2.162345 1.334507 16 1 0 0.673457 -1.466047 2.177354 17 16 0 2.183931 -0.347632 -0.419309 18 8 0 2.163548 1.058633 -0.529677 19 8 0 1.836036 -1.455472 -1.216615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875421 2.526212 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 4.042399 2.700874 2.138202 3.486155 4.661849 8 H 1.088561 2.134182 3.469358 3.962497 3.394672 9 H 2.130461 1.090478 2.186584 3.498129 3.923087 10 C 3.673489 2.440439 1.344198 2.484976 3.778112 11 C 4.221283 3.782136 2.487542 1.346405 2.443650 12 H 3.442569 3.922775 3.497633 2.187967 1.090154 13 H 2.183939 3.392817 3.959550 3.469222 2.133609 14 H 4.920841 4.220953 2.773906 2.143854 3.453497 15 H 4.601632 3.453470 2.144989 2.773578 4.220302 16 H 4.878162 4.663188 3.486270 2.137315 2.701000 17 S 5.104834 4.604322 3.571124 3.134332 3.915747 18 O 5.140404 4.319212 3.281079 3.430425 4.504989 19 O 5.004921 4.861595 4.139990 3.502960 3.742415 6 7 8 9 10 6 C 0.000000 7 H 4.874121 0.000000 8 H 2.184065 4.763127 0.000000 9 H 3.440987 2.435601 2.494411 0.000000 10 C 4.214442 1.080896 4.571632 2.636108 0.000000 11 C 3.676649 4.022056 5.307600 4.659078 2.941214 12 H 2.129962 5.612085 4.305863 5.013097 4.656477 13 H 1.089472 5.933266 2.458460 4.305766 5.301504 14 H 4.600923 3.725992 6.003899 4.923905 2.702808 15 H 4.917979 1.800556 5.561313 3.717936 1.081913 16 H 4.043178 5.101913 5.936527 5.612657 4.021089 17 S 4.796351 4.459862 6.049983 5.257865 3.677006 18 O 5.218417 3.473802 6.045808 4.711231 2.925930 19 O 4.478487 5.390221 5.843182 5.618410 4.611956 11 12 13 14 15 11 C 0.000000 12 H 2.640849 0.000000 13 H 4.574736 2.491820 0.000000 14 H 1.080525 3.720644 5.561029 0.000000 15 H 2.701503 4.924927 6.001607 2.089923 0.000000 16 H 1.079976 2.438125 4.763609 1.801828 3.725001 17 S 2.835163 4.151220 5.606016 2.924261 3.412709 18 O 3.292054 5.007160 6.155770 3.043490 2.627370 19 O 3.467306 3.805040 5.068397 3.917356 4.576035 16 17 18 19 16 H 0.000000 17 S 3.205471 0.000000 18 O 3.990288 1.410737 0.000000 19 O 3.587580 1.408559 2.626761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022153 0.7108311 0.6163729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8274977424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122944671930E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206981 -0.000043494 0.000116919 2 6 -0.000369661 0.000024419 0.000189588 3 6 -0.000285587 0.000107056 0.000084740 4 6 -0.000134937 0.000119988 0.000023286 5 6 0.000059448 0.000042155 -0.000102104 6 6 0.000015390 -0.000028270 -0.000078698 7 1 -0.000039331 0.000007941 0.000014657 8 1 -0.000019892 -0.000010318 0.000017314 9 1 -0.000043153 -0.000010185 0.000032273 10 6 -0.000348657 0.000167375 0.000062789 11 6 -0.000180806 0.000223092 0.000104756 12 1 0.000017547 0.000014796 -0.000022113 13 1 0.000017656 0.000000673 -0.000013469 14 1 -0.000026275 0.000021768 0.000013146 15 1 -0.000028692 0.000019800 -0.000002547 16 1 -0.000008010 0.000022624 0.000008298 17 16 0.000635966 -0.000379094 -0.000246512 18 8 0.000823218 -0.000248944 0.000015929 19 8 0.000122757 -0.000051381 -0.000218253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823218 RMS 0.000190078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012022754 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.37775 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894962 0.129771 -0.745363 2 6 0 -2.163223 1.204375 -0.393345 3 6 0 -0.972623 1.093861 0.465544 4 6 0 -0.625362 -0.258242 0.976929 5 6 0 -1.468058 -1.381034 0.532326 6 6 0 -2.533283 -1.200937 -0.272388 7 1 0 -0.469630 3.169319 0.359552 8 1 0 -3.769569 0.212117 -1.388224 9 1 0 -2.418601 2.206277 -0.739890 10 6 0 -0.235689 2.184368 0.738249 11 6 0 0.416115 -0.479766 1.800732 12 1 0 -1.185002 -2.371626 0.888773 13 1 0 -3.155826 -2.033565 -0.598119 14 1 0 1.040793 0.305114 2.202298 15 1 0 0.667936 2.169143 1.333031 16 1 0 0.670674 -1.458166 2.180462 17 16 0 2.191691 -0.352676 -0.422079 18 8 0 2.183455 1.053685 -0.529048 19 8 0 1.838999 -1.456862 -1.222041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524880 1.472572 0.000000 6 C 1.457841 2.436617 2.871638 2.467718 1.347110 7 H 4.042514 2.701132 2.138168 3.486199 4.661804 8 H 1.088573 2.134177 3.469414 3.962477 3.394643 9 H 2.130453 1.090467 2.186640 3.498147 3.923120 10 C 3.673446 2.440548 1.344115 2.484987 3.777993 11 C 4.221062 3.781969 2.487493 1.346254 2.443613 12 H 3.442579 3.922822 3.497689 2.188003 1.090160 13 H 2.183976 3.392853 3.959615 3.469264 2.133604 14 H 4.920327 4.220398 2.773497 2.143589 3.453438 15 H 4.601413 3.453492 2.144807 2.773378 4.219876 16 H 4.878089 4.663108 3.486289 2.137292 2.701199 17 S 5.119697 4.624987 3.590714 3.146733 3.919460 18 O 5.166307 4.351406 3.309329 3.446531 4.515298 19 O 5.015477 4.877161 4.154438 3.513579 3.744353 6 7 8 9 10 6 C 0.000000 7 H 4.874131 0.000000 8 H 2.184082 4.763335 0.000000 9 H 3.441049 2.436126 2.494419 0.000000 10 C 4.214335 1.080864 4.571648 2.636376 0.000000 11 C 3.676529 4.022110 5.307363 4.658885 2.941315 12 H 2.129946 5.611943 4.305861 5.013134 4.656280 13 H 1.089463 5.933194 2.458462 4.305794 5.301325 14 H 4.600684 3.725690 6.003340 4.923242 2.702674 15 H 4.917582 1.800576 5.561172 3.718211 1.081913 16 H 4.043264 5.101924 5.936424 5.612506 4.021136 17 S 4.802847 4.483082 6.065398 5.282427 3.697990 18 O 5.234197 3.507760 6.073296 4.748878 2.955799 19 O 4.481539 5.406733 5.853986 5.637218 4.626622 11 12 13 14 15 11 C 0.000000 12 H 2.640905 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.080517 3.720813 5.560879 0.000000 15 H 2.701643 4.924360 6.001104 2.090275 0.000000 16 H 1.079936 2.438525 4.763790 1.801839 3.724985 17 S 2.847755 4.146872 5.608236 2.940171 3.429549 18 O 3.301945 5.008940 6.167966 3.053897 2.647335 19 O 3.480872 3.799594 5.066571 3.932912 4.587777 16 17 18 19 16 H 0.000000 17 S 3.210735 0.000000 18 O 3.992412 1.410448 0.000000 19 O 3.597501 1.408388 2.627116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004413 0.7066655 0.6127409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5083387217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123866094420E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200300 -0.000040822 0.000120298 2 6 -0.000345156 0.000021808 0.000179879 3 6 -0.000260374 0.000096739 0.000069265 4 6 -0.000119755 0.000108429 0.000011620 5 6 0.000057441 0.000039515 -0.000101664 6 6 0.000008827 -0.000021489 -0.000068481 7 1 -0.000034857 0.000006497 0.000011612 8 1 -0.000019046 -0.000009897 0.000018454 9 1 -0.000039645 -0.000011251 0.000031216 10 6 -0.000309539 0.000149338 0.000036932 11 6 -0.000159615 0.000202663 0.000082420 12 1 0.000016265 0.000015692 -0.000022201 13 1 0.000015610 0.000001744 -0.000011770 14 1 -0.000024247 0.000019237 0.000011067 15 1 -0.000025779 0.000017750 -0.000005551 16 1 -0.000006573 0.000020870 0.000005992 17 16 0.000584399 -0.000345014 -0.000205165 18 8 0.000746587 -0.000235373 0.000035722 19 8 0.000115757 -0.000036436 -0.000199645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746587 RMS 0.000173196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013644663 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.64349 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902664 0.128571 -0.741182 2 6 0 -2.175468 1.205463 -0.386802 3 6 0 -0.981567 1.097438 0.467933 4 6 0 -0.629330 -0.254238 0.977283 5 6 0 -1.466119 -1.379836 0.528485 6 6 0 -2.532968 -1.202238 -0.274590 7 1 0 -0.484849 3.174435 0.363164 8 1 0 -3.779480 0.209048 -1.381286 9 1 0 -2.436940 2.207454 -0.728476 10 6 0 -0.246606 2.189537 0.739221 11 6 0 0.410605 -0.472637 1.803639 12 1 0 -1.177257 -2.370349 0.880481 13 1 0 -3.151052 -2.036901 -0.603556 14 1 0 1.032048 0.314214 2.206353 15 1 0 0.659385 2.175809 1.330437 16 1 0 0.668174 -1.450356 2.182985 17 16 0 2.199515 -0.357738 -0.424574 18 8 0 2.203238 1.048656 -0.527840 19 8 0 1.842058 -1.458026 -1.227511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875364 2.526262 1.486787 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871706 2.467737 1.347084 7 H 4.042610 2.701387 2.138135 3.486232 4.661717 8 H 1.088584 2.134173 3.469461 3.962439 3.394615 9 H 2.130449 1.090456 2.186696 3.498142 3.923148 10 C 3.673393 2.440664 1.344041 2.484992 3.777836 11 C 4.220820 3.781775 2.487446 1.346115 2.443588 12 H 3.442590 3.922864 3.497719 2.188041 1.090165 13 H 2.184012 3.392885 3.959651 3.469297 2.133600 14 H 4.919795 4.219826 2.773119 2.143345 3.453387 15 H 4.601193 3.453530 2.144649 2.773198 4.219419 16 H 4.877976 4.662990 3.486302 2.137272 2.701398 17 S 5.135073 4.646020 3.610178 3.158841 3.922994 18 O 5.192524 4.383782 3.337203 3.462133 4.525216 19 O 5.026549 4.893003 4.168667 3.523915 3.746155 6 7 8 9 10 6 C 0.000000 7 H 4.874093 0.000000 8 H 2.184101 4.763530 0.000000 9 H 3.441110 2.436675 2.494434 0.000000 10 C 4.214190 1.080834 4.571661 2.636668 0.000000 11 C 3.676408 4.022181 5.307094 4.658649 2.941442 12 H 2.129935 5.611745 4.305861 5.013165 4.656032 13 H 1.089454 5.933060 2.458469 4.305823 5.301098 14 H 4.600439 3.725478 6.002750 4.922546 2.702641 15 H 4.917156 1.800595 5.561034 3.718514 1.081916 16 H 4.043334 5.101951 5.936268 5.612300 4.021206 17 S 4.809581 4.505840 6.081523 5.307474 3.718405 18 O 5.249982 3.540993 6.101329 4.786890 2.984758 19 O 4.484901 5.422586 5.865532 5.656377 4.640610 11 12 13 14 15 11 C 0.000000 12 H 2.640992 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.080511 3.721001 5.560724 0.000000 15 H 2.701865 4.923745 6.000556 2.090847 0.000000 16 H 1.079898 2.438959 4.763962 1.801848 3.725048 17 S 2.859778 4.142024 5.610721 2.955719 3.445421 18 O 3.311141 5.010061 6.180195 3.063805 2.665923 19 O 3.493983 3.793709 5.065132 3.948212 4.598540 16 17 18 19 16 H 0.000000 17 S 3.215304 0.000000 18 O 3.993752 1.410186 0.000000 19 O 3.606875 1.408232 2.627441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991305 0.7025312 0.6090965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1980822690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124706466969E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193431 -0.000038599 0.000122882 2 6 -0.000321848 0.000019579 0.000171353 3 6 -0.000236958 0.000087240 0.000055219 4 6 -0.000106333 0.000097489 0.000001755 5 6 0.000054516 0.000036895 -0.000100830 6 6 0.000002882 -0.000015213 -0.000059401 7 1 -0.000030644 0.000005176 0.000008868 8 1 -0.000018007 -0.000009570 0.000019527 9 1 -0.000036235 -0.000012346 0.000030362 10 6 -0.000272764 0.000132192 0.000013107 11 6 -0.000141369 0.000183503 0.000063681 12 1 0.000014866 0.000016626 -0.000022246 13 1 0.000013708 0.000002727 -0.000010290 14 1 -0.000022416 0.000016855 0.000009223 15 1 -0.000023208 0.000015753 -0.000008545 16 1 -0.000005434 0.000019233 0.000004106 17 16 0.000537499 -0.000312915 -0.000169656 18 8 0.000675332 -0.000221634 0.000053020 19 8 0.000109846 -0.000022991 -0.000182135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675332 RMS 0.000157838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015574368 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.90923 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910823 0.127421 -0.736512 2 6 0 -2.188015 1.206539 -0.379979 3 6 0 -0.990444 1.100947 0.470026 4 6 0 -0.633184 -0.250275 0.977291 5 6 0 -1.464089 -1.378622 0.524341 6 6 0 -2.532867 -1.203466 -0.276663 7 1 0 -0.499618 3.179340 0.365837 8 1 0 -3.790134 0.206058 -1.373429 9 1 0 -2.455723 2.208600 -0.716545 10 6 0 -0.257104 2.194541 0.739335 11 6 0 0.405265 -0.465585 1.806115 12 1 0 -1.169217 -2.369045 0.871589 13 1 0 -3.146561 -2.040106 -0.608780 14 1 0 1.023337 0.323227 2.210167 15 1 0 0.651509 2.182277 1.326558 16 1 0 0.665911 -1.442643 2.184961 17 16 0 2.207409 -0.362797 -0.426796 18 8 0 2.222838 1.043571 -0.526017 19 8 0 1.845232 -1.458948 -1.233017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875311 2.526260 1.486860 0.000000 5 C 2.439458 2.832829 2.524985 1.472662 0.000000 6 C 1.457934 2.436744 2.871747 2.467745 1.347061 7 H 4.042683 2.701642 2.138102 3.486255 4.661581 8 H 1.088594 2.134172 3.469499 3.962381 3.394588 9 H 2.130451 1.090445 2.186753 3.498113 3.923174 10 C 3.673328 2.440785 1.343973 2.484992 3.777635 11 C 4.220551 3.781549 2.487400 1.345988 2.443576 12 H 3.442604 3.922904 3.497722 2.188079 1.090169 13 H 2.184047 3.392914 3.959657 3.469320 2.133598 14 H 4.919235 4.219228 2.772770 2.143117 3.453344 15 H 4.600967 3.453582 2.144511 2.773037 4.218922 16 H 4.877820 4.662829 3.486310 2.137254 2.701602 17 S 5.150974 4.667414 3.629476 3.170661 3.926379 18 O 5.219015 4.416278 3.364607 3.477188 4.534722 19 O 5.038168 4.909131 4.182640 3.533964 3.747848 6 7 8 9 10 6 C 0.000000 7 H 4.874002 0.000000 8 H 2.184119 4.763711 0.000000 9 H 3.441169 2.437259 2.494459 0.000000 10 C 4.214001 1.080806 4.571667 2.636989 0.000000 11 C 3.676282 4.022275 5.306787 4.658361 2.941603 12 H 2.129929 5.611481 4.305865 5.013192 4.655724 13 H 1.089445 5.932858 2.458481 4.305854 5.300813 14 H 4.600185 3.725363 6.002116 4.921802 2.702720 15 H 4.916688 1.800614 5.560896 3.718851 1.081923 16 H 4.043386 5.101999 5.936050 5.612032 4.021305 17 S 4.816584 4.528023 6.098380 5.332995 3.738137 18 O 5.265746 3.573329 6.129876 4.825197 3.012634 19 O 4.488612 5.437680 5.877866 5.675902 4.653813 11 12 13 14 15 11 C 0.000000 12 H 2.641116 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.080507 3.721212 5.560563 0.000000 15 H 2.702182 4.923065 5.999949 2.091671 0.000000 16 H 1.079862 2.439439 4.764126 1.801856 3.725199 17 S 2.871268 4.136718 5.613509 2.970897 3.460127 18 O 3.319633 5.010518 6.192444 3.073175 2.682865 19 O 3.506650 3.787420 5.064131 3.963228 4.608136 16 17 18 19 16 H 0.000000 17 S 3.219248 0.000000 18 O 3.994332 1.409948 0.000000 19 O 3.615749 1.408087 2.627743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982998 0.6984292 0.6054457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8972029507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473272259E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186606 -0.000036804 0.000124949 2 6 -0.000299647 0.000017727 0.000163939 3 6 -0.000215202 0.000078650 0.000042390 4 6 -0.000094480 0.000087153 -0.000006592 5 6 0.000050847 0.000034293 -0.000099798 6 6 -0.000002540 -0.000009382 -0.000051261 7 1 -0.000026680 0.000003973 0.000006376 8 1 -0.000016788 -0.000009329 0.000020588 9 1 -0.000032912 -0.000013475 0.000029707 10 6 -0.000238276 0.000115784 -0.000008986 11 6 -0.000125725 0.000165567 0.000048019 12 1 0.000013375 0.000017599 -0.000022285 13 1 0.000011934 0.000003616 -0.000009009 14 1 -0.000020769 0.000014623 0.000007594 15 1 -0.000021051 0.000013803 -0.000011548 16 1 -0.000004551 0.000017694 0.000002580 17 16 0.000494876 -0.000282870 -0.000139013 18 8 0.000609279 -0.000207787 0.000068139 19 8 0.000104914 -0.000010834 -0.000165790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609279 RMS 0.000143911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017873615 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.17496 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919452 0.126329 -0.731319 2 6 0 -2.200856 1.207602 -0.372851 3 6 0 -0.999219 1.104367 0.471798 4 6 0 -0.636927 -0.246376 0.976948 5 6 0 -1.461990 -1.377400 0.519887 6 6 0 -2.533007 -1.204616 -0.278602 7 1 0 -0.513829 3.183996 0.367472 8 1 0 -3.801559 0.203169 -1.364595 9 1 0 -2.474936 2.209718 -0.704043 10 6 0 -0.267095 2.199340 0.738495 11 6 0 0.400073 -0.458646 1.808177 12 1 0 -1.160918 -2.367722 0.862077 13 1 0 -3.142397 -2.043164 -0.613791 14 1 0 1.014659 0.332108 2.213743 15 1 0 0.644442 2.188475 1.321217 16 1 0 0.663833 -1.435059 2.186426 17 16 0 2.215374 -0.367828 -0.428743 18 8 0 2.242190 1.038457 -0.523544 19 8 0 1.848543 -1.459608 -1.238548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875240 2.526239 1.486923 0.000000 5 C 2.439449 2.832868 2.525003 1.472701 0.000000 6 C 1.457980 2.436802 2.871761 2.467742 1.347040 7 H 4.042734 2.701901 2.138070 3.486269 4.661392 8 H 1.088603 2.134173 3.469526 3.962299 3.394563 9 H 2.130458 1.090433 2.186811 3.498057 3.923197 10 C 3.673245 2.440914 1.343911 2.484987 3.777384 11 C 4.220247 3.781282 2.487355 1.345871 2.443579 12 H 3.442621 3.922940 3.497695 2.188120 1.090172 13 H 2.184082 3.392938 3.959630 3.469333 2.133597 14 H 4.918635 4.218589 2.772447 2.142905 3.453310 15 H 4.600728 3.453650 2.144393 2.772892 4.218371 16 H 4.877613 4.662617 3.486313 2.137237 2.701814 17 S 5.167416 4.689157 3.648553 3.182191 3.929649 18 O 5.245732 4.448817 3.391428 3.491646 4.543794 19 O 5.050371 4.925553 4.196308 3.543715 3.749463 6 7 8 9 10 6 C 0.000000 7 H 4.873849 0.000000 8 H 2.184139 4.763881 0.000000 9 H 3.441227 2.437889 2.494493 0.000000 10 C 4.213758 1.080779 4.571665 2.637344 0.000000 11 C 3.676150 4.022398 5.306429 4.658013 2.941805 12 H 2.129928 5.611144 4.305872 5.013215 4.655346 13 H 1.089436 5.932575 2.458498 4.305886 5.300459 14 H 4.599917 3.725353 6.001424 4.920992 2.702926 15 H 4.916164 1.800634 5.560751 3.719226 1.081935 16 H 4.043421 5.102074 5.935762 5.611691 4.021441 17 S 4.823887 4.549502 6.115991 5.358968 3.757053 18 O 5.281466 3.604565 6.158895 4.863714 3.039228 19 O 4.492716 5.451895 5.891041 5.695798 4.666103 11 12 13 14 15 11 C 0.000000 12 H 2.641282 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.080505 3.721454 5.560393 0.000000 15 H 2.702609 4.922303 5.999264 2.092789 0.000000 16 H 1.079827 2.439975 4.764283 1.801861 3.725449 17 S 2.882252 4.130998 5.616645 2.985692 3.473453 18 O 3.327407 5.010305 6.204701 3.081964 2.697866 19 O 3.518881 3.780761 5.063629 3.977928 4.616358 16 17 18 19 16 H 0.000000 17 S 3.222634 0.000000 18 O 3.994175 1.409733 0.000000 19 O 3.624167 1.407953 2.628026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979700 0.6943623 0.6017961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6063200964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126173671295E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179988 -0.000035432 0.000126688 2 6 -0.000278498 0.000016290 0.000157628 3 6 -0.000194988 0.000071106 0.000030600 4 6 -0.000083988 0.000077417 -0.000013666 5 6 0.000046555 0.000031674 -0.000098763 6 6 -0.000007503 -0.000003941 -0.000043884 7 1 -0.000022958 0.000002888 0.000004096 8 1 -0.000015385 -0.000009184 0.000021689 9 1 -0.000029655 -0.000014637 0.000029237 10 6 -0.000206074 0.000099940 -0.000029586 11 6 -0.000112381 0.000148826 0.000034970 12 1 0.000011804 0.000018615 -0.000022339 13 1 0.000010262 0.000004411 -0.000007889 14 1 -0.000019298 0.000012545 0.000006164 15 1 -0.000019386 0.000011884 -0.000014593 16 1 -0.000003881 0.000016234 0.000001362 17 16 0.000456174 -0.000254950 -0.000112473 18 8 0.000548296 -0.000193929 0.000081375 19 8 0.000100890 0.000000244 -0.000150615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548296 RMS 0.000131348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020622859 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.44067 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928564 0.125305 -0.725570 2 6 0 -2.213973 1.208653 -0.365392 3 6 0 -1.007850 1.107675 0.473217 4 6 0 -0.640557 -0.242569 0.976246 5 6 0 -1.459848 -1.376181 0.515115 6 6 0 -2.533420 -1.205680 -0.280399 7 1 0 -0.527359 3.188361 0.367960 8 1 0 -3.813779 0.200404 -1.354719 9 1 0 -2.494549 2.210812 -0.690921 10 6 0 -0.276479 2.203883 0.736592 11 6 0 0.395007 -0.451859 1.809839 12 1 0 -1.152402 -2.366391 0.851926 13 1 0 -3.138609 -2.046053 -0.618583 14 1 0 1.006012 0.340804 2.217081 15 1 0 0.638325 2.194323 1.314228 16 1 0 0.661888 -1.427647 2.187417 17 16 0 2.223408 -0.372804 -0.430407 18 8 0 2.261217 1.033350 -0.520381 19 8 0 1.852012 -1.459984 -1.244093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875149 2.526198 1.486978 0.000000 5 C 2.439444 2.832907 2.524996 1.472737 0.000000 6 C 1.458025 2.436857 2.871744 2.467725 1.347022 7 H 4.042760 2.702170 2.138038 3.486275 4.661142 8 H 1.088611 2.134176 3.469543 3.962191 3.394538 9 H 2.130471 1.090420 2.186870 3.497972 3.923219 10 C 3.673141 2.441053 1.343853 2.484978 3.777073 11 C 4.219898 3.780966 2.487310 1.345761 2.443598 12 H 3.442643 3.922975 3.497635 2.188163 1.090174 13 H 2.184116 3.392958 3.959566 3.469336 2.133597 14 H 4.917980 4.217895 2.772146 2.142706 3.453288 15 H 4.600468 3.453733 2.144293 2.772763 4.217750 16 H 4.877346 4.662348 3.486311 2.137220 2.702038 17 S 5.184405 4.711219 3.667340 3.193420 3.932830 18 O 5.272615 4.481303 3.417537 3.505446 4.552408 19 O 5.063193 4.942264 4.209613 3.553154 3.751034 6 7 8 9 10 6 C 0.000000 7 H 4.873628 0.000000 8 H 2.184160 4.764039 0.000000 9 H 3.441286 2.438579 2.494540 0.000000 10 C 4.213451 1.080753 4.571652 2.637741 0.000000 11 C 3.676006 4.022558 5.306011 4.657590 2.942060 12 H 2.129934 5.610720 4.305885 5.013234 4.654884 13 H 1.089427 5.932199 2.458521 4.305920 5.300024 14 H 4.599630 3.725461 6.000654 4.920095 2.703275 15 H 4.915569 1.800654 5.560595 3.719650 1.081952 16 H 4.043437 5.102182 5.935392 5.611266 4.021621 17 S 4.831521 4.570121 6.134374 5.385356 3.775002 18 O 5.297111 3.634471 6.188335 4.902327 3.064315 19 O 4.497265 5.465093 5.905110 5.716060 4.677340 11 12 13 14 15 11 C 0.000000 12 H 2.641497 0.000000 13 H 4.574399 2.491993 0.000000 14 H 1.080503 3.721734 5.560212 0.000000 15 H 2.703167 4.921437 5.998481 2.094247 0.000000 16 H 1.079793 2.440580 4.764435 1.801865 3.725813 17 S 2.892749 4.124907 5.620177 3.000081 3.485166 18 O 3.334442 5.009417 6.216951 3.090123 2.710613 19 O 3.530677 3.773775 5.063698 3.992278 4.622986 16 17 18 19 16 H 0.000000 17 S 3.225530 0.000000 18 O 3.993310 1.409537 0.000000 19 O 3.632176 1.407828 2.628293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981648 0.6903350 0.5981572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3262256765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126814616268E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173723 -0.000034452 0.000128263 2 6 -0.000258320 0.000015276 0.000152399 3 6 -0.000176207 0.000064774 0.000019711 4 6 -0.000074698 0.000068296 -0.000019688 5 6 0.000041709 0.000029045 -0.000097855 6 6 -0.000012046 0.000001130 -0.000037117 7 1 -0.000019481 0.000001915 0.000001999 8 1 -0.000013791 -0.000009126 0.000022871 9 1 -0.000026448 -0.000015822 0.000028943 10 6 -0.000176198 0.000084468 -0.000048886 11 6 -0.000101058 0.000133248 0.000024118 12 1 0.000010173 0.000019662 -0.000022428 13 1 0.000008680 0.000005103 -0.000006917 14 1 -0.000017986 0.000010626 0.000004907 15 1 -0.000018290 0.000009974 -0.000017714 16 1 -0.000003384 0.000014840 0.000000404 17 16 0.000421136 -0.000229168 -0.000089401 18 8 0.000492243 -0.000180167 0.000093015 19 8 0.000097690 0.000010380 -0.000136626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492243 RMS 0.000120104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023914477 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.70638 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938165 0.124364 -0.719228 2 6 0 -2.227340 1.209688 -0.357583 3 6 0 -1.016286 1.110843 0.474247 4 6 0 -0.644070 -0.238886 0.975174 5 6 0 -1.457693 -1.374979 0.510020 6 6 0 -2.534137 -1.206651 -0.282041 7 1 0 -0.540073 3.192387 0.367182 8 1 0 -3.826812 0.197792 -1.343731 9 1 0 -2.514515 2.211885 -0.677138 10 6 0 -0.285147 2.208118 0.733517 11 6 0 0.390051 -0.445273 1.811113 12 1 0 -1.143719 -2.365066 0.841118 13 1 0 -3.135255 -2.048753 -0.623144 14 1 0 0.997400 0.349255 2.220183 15 1 0 0.633298 2.199732 1.305407 16 1 0 0.660025 -1.420453 2.187969 17 16 0 2.231502 -0.377692 -0.431780 18 8 0 2.279826 1.028289 -0.516491 19 8 0 1.855662 -1.460052 -1.249638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468024 1.472536 0.000000 4 C 2.875034 2.526134 1.487025 0.000000 5 C 2.439442 2.832948 2.524962 1.472772 0.000000 6 C 1.458071 2.436909 2.871693 2.467693 1.347006 7 H 4.042759 2.702452 2.138005 3.486274 4.660822 8 H 1.088618 2.134182 3.469548 3.962052 3.394514 9 H 2.130492 1.090405 2.186932 3.497854 3.923240 10 C 3.673011 2.441203 1.343799 2.484965 3.776691 11 C 4.219494 3.780591 2.487266 1.345658 2.443635 12 H 3.442670 3.923007 3.497539 2.188209 1.090174 13 H 2.184150 3.392974 3.959463 3.469328 2.133599 14 H 4.917254 4.217128 2.771866 2.142518 3.453277 15 H 4.600180 3.453835 2.144210 2.772650 4.217042 16 H 4.877010 4.662011 3.486305 2.137202 2.702279 17 S 5.201937 4.733556 3.685750 3.204325 3.935953 18 O 5.299586 4.513613 3.442780 3.518518 4.560534 19 O 5.076661 4.959252 4.222484 3.562260 3.752593 6 7 8 9 10 6 C 0.000000 7 H 4.873327 0.000000 8 H 2.184183 4.764186 0.000000 9 H 3.441347 2.439347 2.494601 0.000000 10 C 4.213070 1.080729 4.571626 2.638190 0.000000 11 C 3.675848 4.022764 5.305516 4.657079 2.942377 12 H 2.129947 5.610195 4.305903 5.013249 4.654324 13 H 1.089417 5.931716 2.458549 4.305957 5.299490 14 H 4.599317 3.725699 5.999787 4.919086 2.703788 15 H 4.914884 1.800675 5.560421 3.720130 1.081975 16 H 4.043430 5.102332 5.934924 5.610742 4.021853 17 S 4.839515 4.589709 6.153535 5.412096 3.791813 18 O 5.312642 3.662789 6.218124 4.940892 3.087653 19 O 4.502309 5.477119 5.920119 5.736665 4.687369 11 12 13 14 15 11 C 0.000000 12 H 2.641770 0.000000 13 H 4.574334 2.492054 0.000000 14 H 1.080503 3.722063 5.560017 0.000000 15 H 2.703879 4.920441 5.997577 2.096104 0.000000 16 H 1.079761 2.441269 4.764585 1.801867 3.726308 17 S 2.902770 4.118500 5.624157 3.014029 3.495024 18 O 3.340715 5.007856 6.229178 3.097594 2.720780 19 O 3.542031 3.766510 5.064417 4.006228 4.627791 16 17 18 19 16 H 0.000000 17 S 3.227999 0.000000 18 O 3.991767 1.409360 0.000000 19 O 3.639816 1.407710 2.628547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989097 0.6863548 0.5945410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0579069523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127402920569E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167894 -0.000033822 0.000129770 2 6 -0.000239049 0.000014692 0.000148246 3 6 -0.000158717 0.000059837 0.000009642 4 6 -0.000066504 0.000059791 -0.000024842 5 6 0.000036398 0.000026424 -0.000097174 6 6 -0.000016215 0.000005849 -0.000030819 7 1 -0.000016255 0.000001040 0.000000051 8 1 -0.000011998 -0.000009147 0.000024162 9 1 -0.000023299 -0.000017001 0.000028815 10 6 -0.000148734 0.000069146 -0.000067066 11 6 -0.000091471 0.000118810 0.000015091 12 1 0.000008490 0.000020726 -0.000022561 13 1 0.000007173 0.000005682 -0.000006067 14 1 -0.000016812 0.000008872 0.000003801 15 1 -0.000017839 0.000008053 -0.000020942 16 1 -0.000003033 0.000013497 -0.000000334 17 16 0.000389562 -0.000205559 -0.000069241 18 8 0.000440967 -0.000166549 0.000103319 19 8 0.000095230 0.000019659 -0.000123849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440967 RMS 0.000110146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027843883 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.97207 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948253 0.123519 -0.712262 2 6 0 -2.240911 1.210708 -0.349411 3 6 0 -1.024471 1.113841 0.474854 4 6 0 -0.647460 -0.235363 0.973725 5 6 0 -1.455558 -1.373807 0.504604 6 6 0 -2.535194 -1.207520 -0.283511 7 1 0 -0.551825 3.196019 0.365020 8 1 0 -3.840660 0.195364 -1.331575 9 1 0 -2.534761 2.212941 -0.662669 10 6 0 -0.292986 2.211984 0.729162 11 6 0 0.385191 -0.438941 1.812010 12 1 0 -1.134930 -2.363765 0.829648 13 1 0 -3.132402 -2.051236 -0.627452 14 1 0 0.988835 0.357394 2.223044 15 1 0 0.629499 2.204609 1.294584 16 1 0 0.658191 -1.413533 2.188116 17 16 0 2.239640 -0.382456 -0.432850 18 8 0 2.297912 1.023321 -0.511842 19 8 0 1.859510 -1.459785 -1.255165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467979 1.472590 0.000000 4 C 2.874891 2.526044 1.487065 0.000000 5 C 2.439444 2.832991 2.524899 1.472804 0.000000 6 C 1.458119 2.436959 2.871605 2.467645 1.346993 7 H 4.042729 2.702754 2.137972 3.486267 4.660421 8 H 1.088624 2.134190 3.469541 3.961877 3.394490 9 H 2.130521 1.090389 2.186997 3.497697 3.923259 10 C 3.672850 2.441369 1.343748 2.484948 3.776227 11 C 4.219023 3.780145 2.487220 1.345560 2.443694 12 H 3.442704 3.923039 3.497403 2.188259 1.090171 13 H 2.184184 3.392984 3.959313 3.469308 2.133603 14 H 4.916439 4.216269 2.771602 2.142339 3.453281 15 H 4.599856 3.453956 2.144142 2.772550 4.216229 16 H 4.876594 4.661596 3.486293 2.137184 2.702541 17 S 5.219991 4.756098 3.703680 3.214877 3.939046 18 O 5.326543 4.545593 3.466985 3.530780 4.568142 19 O 5.090794 4.976482 4.234839 3.571002 3.754178 6 7 8 9 10 6 C 0.000000 7 H 4.872935 0.000000 8 H 2.184208 4.764326 0.000000 9 H 3.441411 2.440209 2.494679 0.000000 10 C 4.212600 1.080705 4.571584 2.638702 0.000000 11 C 3.675672 4.023024 5.304931 4.656461 2.942769 12 H 2.129968 5.609553 4.305927 5.013260 4.653648 13 H 1.089408 5.931109 2.458583 4.305998 5.298841 14 H 4.598972 3.726081 5.998799 4.917938 2.704488 15 H 4.914090 1.800698 5.560225 3.720678 1.082006 16 H 4.043401 5.102528 5.934345 5.610101 4.022146 17 S 4.847893 4.608076 6.173462 5.439100 3.807307 18 O 5.328011 3.689242 6.248164 4.979224 3.108981 19 O 4.507901 5.487809 5.936101 5.757568 4.696028 11 12 13 14 15 11 C 0.000000 12 H 2.642110 0.000000 13 H 4.574267 2.492129 0.000000 14 H 1.080502 3.722450 5.559803 0.000000 15 H 2.704769 4.919290 5.996526 2.098419 0.000000 16 H 1.079729 2.442060 4.764733 1.801868 3.726952 17 S 2.912313 4.111837 5.628634 3.027485 3.502783 18 O 3.346192 5.005632 6.241360 3.104311 2.728043 19 O 3.552928 3.759028 5.065868 4.019720 4.630543 16 17 18 19 16 H 0.000000 17 S 3.230103 0.000000 18 O 3.989576 1.409200 0.000000 19 O 3.647121 1.407600 2.628791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002292 0.6824321 0.5909623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025408173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127945287466E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162583 -0.000033462 0.000131310 2 6 -0.000220622 0.000014535 0.000145124 3 6 -0.000142393 0.000056472 0.000000327 4 6 -0.000059272 0.000051947 -0.000029285 5 6 0.000030652 0.000023817 -0.000096788 6 6 -0.000020013 0.000010205 -0.000024884 7 1 -0.000013283 0.000000254 -0.000001773 8 1 -0.000010002 -0.000009231 0.000025581 9 1 -0.000020201 -0.000018138 0.000028827 10 6 -0.000123779 0.000053760 -0.000084269 11 6 -0.000083377 0.000105485 0.000007543 12 1 0.000006775 0.000021768 -0.000022732 13 1 0.000005734 0.000006132 -0.000005319 14 1 -0.000015755 0.000007293 0.000002826 15 1 -0.000018089 0.000006085 -0.000024297 16 1 -0.000002791 0.000012194 -0.000000896 17 16 0.000361279 -0.000184100 -0.000051572 18 8 0.000394276 -0.000153193 0.000112545 19 8 0.000093445 0.000028176 -0.000112270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394276 RMS 0.000101451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032502755 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.23775 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958808 0.122787 -0.704652 2 6 0 -2.254625 1.211711 -0.340876 3 6 0 -1.032339 1.116637 0.475001 4 6 0 -0.650716 -0.232039 0.971893 5 6 0 -1.453480 -1.372682 0.498874 6 6 0 -2.536623 -1.208277 -0.284790 7 1 0 -0.562471 3.199205 0.361365 8 1 0 -3.855307 0.193153 -1.318207 9 1 0 -2.555185 2.213984 -0.647507 10 6 0 -0.299889 2.215420 0.723431 11 6 0 0.380421 -0.432924 1.812536 12 1 0 -1.126110 -2.362505 0.817529 13 1 0 -3.130117 -2.053474 -0.631480 14 1 0 0.980339 0.365146 2.225653 15 1 0 0.627046 2.208854 1.281614 16 1 0 0.656342 -1.406950 2.187889 17 16 0 2.247798 -0.387058 -0.433607 18 8 0 2.315356 1.018496 -0.506410 19 8 0 1.863570 -1.459161 -1.260653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467914 1.472643 0.000000 4 C 2.874716 2.525926 1.487099 0.000000 5 C 2.439450 2.833037 2.524805 1.472835 0.000000 6 C 1.458169 2.437008 2.871477 2.467578 1.346981 7 H 4.042669 2.703084 2.137937 3.486253 4.659930 8 H 1.088629 2.134202 3.469520 3.961660 3.394466 9 H 2.130559 1.090371 2.187065 3.497497 3.923278 10 C 3.672653 2.441552 1.343698 2.484928 3.775668 11 C 4.218471 3.779613 2.487173 1.345466 2.443777 12 H 3.442745 3.923069 3.497220 2.188313 1.090166 13 H 2.184219 3.392988 3.959113 3.469274 2.133610 14 H 4.915517 4.215298 2.771352 2.142168 3.453301 15 H 4.599487 3.454099 2.144090 2.772464 4.215290 16 H 4.876085 4.661091 3.486276 2.137163 2.702831 17 S 5.238526 4.778753 3.721017 3.225034 3.942136 18 O 5.353354 4.577058 3.489966 3.542146 4.575199 19 O 5.105588 4.993904 4.246589 3.579347 3.755826 6 7 8 9 10 6 C 0.000000 7 H 4.872442 0.000000 8 H 2.184236 4.764460 0.000000 9 H 3.441479 2.441186 2.494777 0.000000 10 C 4.212029 1.080682 4.571525 2.639286 0.000000 11 C 3.675472 4.023345 5.304236 4.655719 2.943246 12 H 2.129999 5.608778 4.305958 5.013266 4.652837 13 H 1.089397 5.930361 2.458624 4.306042 5.298059 14 H 4.598588 3.726623 5.997666 4.916622 2.705396 15 H 4.913167 1.800723 5.560001 3.721307 1.082044 16 H 4.043346 5.102779 5.933635 5.609326 4.022509 17 S 4.856670 4.625026 6.194115 5.466243 3.821300 18 O 5.343158 3.713545 6.278319 5.017097 3.128042 19 O 4.514084 5.496998 5.953067 5.778697 4.703158 11 12 13 14 15 11 C 0.000000 12 H 2.642528 0.000000 13 H 4.574197 2.492222 0.000000 14 H 1.080502 3.722905 5.559567 0.000000 15 H 2.705863 4.917952 5.995302 2.101257 0.000000 16 H 1.079698 2.442971 4.764883 1.801867 3.727765 17 S 2.921363 4.104996 5.633656 3.040382 3.508216 18 O 3.350837 5.002766 6.253465 3.110194 2.732101 19 O 3.563339 3.751407 5.068134 4.032682 4.631031 16 17 18 19 16 H 0.000000 17 S 3.231896 0.000000 18 O 3.986773 1.409058 0.000000 19 O 3.654116 1.407496 2.629026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021439 0.6785804 0.5874390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5614543906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128448294257E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157828 -0.000033242 0.000132921 2 6 -0.000202995 0.000014777 0.000142982 3 6 -0.000127081 0.000054797 -0.000008299 4 6 -0.000052904 0.000044800 -0.000033165 5 6 0.000024519 0.000021247 -0.000096734 6 6 -0.000023466 0.000014152 -0.000019182 7 1 -0.000010582 -0.000000464 -0.000003491 8 1 -0.000007810 -0.000009351 0.000027124 9 1 -0.000017179 -0.000019177 0.000028945 10 6 -0.000101430 0.000038130 -0.000100602 11 6 -0.000076521 0.000093230 0.000001164 12 1 0.000005048 0.000022733 -0.000022925 13 1 0.000004360 0.000006443 -0.000004656 14 1 -0.000014791 0.000005899 0.000001964 15 1 -0.000019062 0.000004052 -0.000027767 16 1 -0.000002636 0.000010927 -0.000001312 17 16 0.000336146 -0.000164738 -0.000036014 18 8 0.000351945 -0.000140211 0.000120934 19 8 0.000092266 0.000035993 -0.000101886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351945 RMS 0.000093994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037937437 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.50341 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969795 0.122183 -0.696389 2 6 0 -2.268403 1.212695 -0.331993 3 6 0 -1.039825 1.119200 0.474658 4 6 0 -0.653828 -0.228952 0.969677 5 6 0 -1.451500 -1.371620 0.492851 6 6 0 -2.538455 -1.208913 -0.285857 7 1 0 -0.571876 3.201891 0.356135 8 1 0 -3.870704 0.191195 -1.303613 9 1 0 -2.575655 2.215018 -0.631677 10 6 0 -0.305760 2.218367 0.716257 11 6 0 0.375743 -0.427282 1.812697 12 1 0 -1.117348 -2.361306 0.804795 13 1 0 -3.128472 -2.055440 -0.635193 14 1 0 0.971950 0.372438 2.227990 15 1 0 0.626027 2.212373 1.266404 16 1 0 0.654440 -1.400767 2.187316 17 16 0 2.255948 -0.391456 -0.434041 18 8 0 2.332030 1.013865 -0.500185 19 8 0 1.867849 -1.458160 -1.266078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467829 1.472695 0.000000 4 C 2.874504 2.525775 1.487128 0.000000 5 C 2.439460 2.833087 2.524676 1.472866 0.000000 6 C 1.458221 2.437056 2.871304 2.467490 1.346972 7 H 4.042576 2.703446 2.137902 3.486235 4.659338 8 H 1.088632 2.134216 3.469484 3.961396 3.394440 9 H 2.130608 1.090351 2.187137 3.497247 3.923297 10 C 3.672416 2.441756 1.343648 2.484903 3.775002 11 C 4.217826 3.778985 2.487124 1.345375 2.443887 12 H 3.442794 3.923098 3.496987 2.188372 1.090158 13 H 2.184255 3.392987 3.958858 3.469226 2.133619 14 H 4.914466 4.214194 2.771112 2.142002 3.453339 15 H 4.599064 3.454266 2.144051 2.772390 4.214203 16 H 4.875471 4.660484 3.486254 2.137139 2.703155 17 S 5.257475 4.801402 3.737638 3.234753 3.945253 18 O 5.379864 4.607798 3.511527 3.552525 4.581676 19 O 5.121019 5.011443 4.257643 3.587257 3.757579 6 7 8 9 10 6 C 0.000000 7 H 4.871835 0.000000 8 H 2.184266 4.764590 0.000000 9 H 3.441552 2.442298 2.494897 0.000000 10 C 4.211343 1.080660 4.571447 2.639955 0.000000 11 C 3.675245 4.023736 5.303415 4.654832 2.943822 12 H 2.130041 5.607851 4.305997 5.013267 4.651873 13 H 1.089387 5.929455 2.458671 4.306092 5.297127 14 H 4.598156 3.727337 5.996362 4.915109 2.706535 15 H 4.912094 1.800752 5.559743 3.722027 1.082093 16 H 4.043263 5.103091 5.932778 5.608399 4.022951 17 S 4.865850 4.640378 6.215424 5.493373 3.833628 18 O 5.358013 3.735427 6.308422 5.054248 3.144597 19 O 4.520894 5.504536 5.970994 5.799951 4.708618 11 12 13 14 15 11 C 0.000000 12 H 2.643036 0.000000 13 H 4.574121 2.492335 0.000000 14 H 1.080501 3.723440 5.559304 0.000000 15 H 2.707187 4.916400 5.993877 2.104679 0.000000 16 H 1.079669 2.444020 4.765037 1.801866 3.728763 17 S 2.929896 4.098067 5.639263 3.052637 3.511136 18 O 3.354607 4.999296 6.265456 3.115154 2.732710 19 O 3.573227 3.743740 5.071290 4.045027 4.629083 16 17 18 19 16 H 0.000000 17 S 3.233427 0.000000 18 O 3.983393 1.408932 0.000000 19 O 3.660818 1.407397 2.629252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046668 0.6748158 0.5839909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3360313604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918328849E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153620 -0.000033009 0.000134618 2 6 -0.000186184 0.000015359 0.000141688 3 6 -0.000112631 0.000054839 -0.000016263 4 6 -0.000047302 0.000038377 -0.000036612 5 6 0.000018048 0.000018733 -0.000096980 6 6 -0.000026599 0.000017651 -0.000013641 7 1 -0.000008163 -0.000001137 -0.000005117 8 1 -0.000005460 -0.000009471 0.000028764 9 1 -0.000014268 -0.000020049 0.000029125 10 6 -0.000081771 0.000022155 -0.000116119 11 6 -0.000070665 0.000082004 -0.000004334 12 1 0.000003347 0.000023545 -0.000023115 13 1 0.000003052 0.000006601 -0.000004048 14 1 -0.000013887 0.000004702 0.000001200 15 1 -0.000020716 0.000001945 -0.000031306 16 1 -0.000002544 0.000009695 -0.000001623 17 16 0.000314017 -0.000147360 -0.000022250 18 8 0.000313711 -0.000127735 0.000128697 19 8 0.000091635 0.000043157 -0.000092683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314017 RMS 0.000087743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044301824 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.76906 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981158 0.121723 -0.687488 2 6 0 -2.282146 1.213660 -0.322794 3 6 0 -1.046867 1.121501 0.473806 4 6 0 -0.656784 -0.226139 0.967083 5 6 0 -1.449661 -1.370636 0.486571 6 6 0 -2.540712 -1.209420 -0.286687 7 1 0 -0.579937 3.204034 0.349286 8 1 0 -3.886771 0.189519 -1.287815 9 1 0 -2.596015 2.216047 -0.615235 10 6 0 -0.310529 2.220774 0.707611 11 6 0 0.371169 -0.422071 1.812493 12 1 0 -1.108745 -2.360186 0.791510 13 1 0 -3.127528 -2.057109 -0.638550 14 1 0 0.963717 0.379199 2.230025 15 1 0 0.626486 2.215084 1.248925 16 1 0 0.652460 -1.395044 2.186421 17 16 0 2.264052 -0.395612 -0.434149 18 8 0 2.347806 1.009478 -0.493174 19 8 0 1.872349 -1.456772 -1.271414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467720 1.472745 0.000000 4 C 2.874252 2.525590 1.487152 0.000000 5 C 2.439474 2.833142 2.524511 1.472895 0.000000 6 C 1.458278 2.437104 2.871083 2.467380 1.346964 7 H 4.042450 2.703848 2.137866 3.486210 4.658635 8 H 1.088634 2.134233 3.469431 3.961079 3.394412 9 H 2.130668 1.090328 2.187213 3.496944 3.923315 10 C 3.672134 2.441984 1.343599 2.484874 3.774216 11 C 4.217074 3.778247 2.487072 1.345287 2.444027 12 H 3.442853 3.923126 3.496700 2.188436 1.090146 13 H 2.184291 3.392979 3.958541 3.469162 2.133631 14 H 4.913269 4.212937 2.770878 2.141841 3.453397 15 H 4.598581 3.454459 2.144025 2.772325 4.212952 16 H 4.874743 4.659765 3.486225 2.137112 2.703516 17 S 5.276746 4.823907 3.753426 3.243988 3.948425 18 O 5.405897 4.637583 3.531488 3.561834 4.587549 19 O 5.137036 5.029007 4.267916 3.594696 3.759478 6 7 8 9 10 6 C 0.000000 7 H 4.871106 0.000000 8 H 2.184298 4.764719 0.000000 9 H 3.441631 2.443561 2.495041 0.000000 10 C 4.210531 1.080638 4.571348 2.640718 0.000000 11 C 3.674987 4.024204 5.302452 4.653785 2.944504 12 H 2.130094 5.606758 4.306044 5.013263 4.650739 13 H 1.089375 5.928378 2.458725 4.306148 5.296028 14 H 4.597671 3.728235 5.994865 4.913371 2.707923 15 H 4.910853 1.800786 5.559447 3.722850 1.082151 16 H 4.043151 5.103468 5.931760 5.607304 4.023477 17 S 4.875427 4.653977 6.237287 5.520309 3.844159 18 O 5.372500 3.754663 6.338275 5.090391 3.158460 19 O 4.528352 5.510307 5.989825 5.821206 4.712307 11 12 13 14 15 11 C 0.000000 12 H 2.643641 0.000000 13 H 4.574040 2.492471 0.000000 14 H 1.080500 3.724064 5.559012 0.000000 15 H 2.708760 4.914605 5.992230 2.108733 0.000000 16 H 1.079640 2.445224 4.765197 1.801866 3.729960 17 S 2.937875 4.091155 5.645484 3.064152 3.511424 18 O 3.357459 4.995277 6.277290 3.119098 2.729714 19 O 3.582545 3.736138 5.075400 4.056658 4.624587 16 17 18 19 16 H 0.000000 17 S 3.234730 0.000000 18 O 3.979467 1.408822 0.000000 19 O 3.667228 1.407304 2.629469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077998 0.6711560 0.5806387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1275665527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129361477546E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149956 -0.000032568 0.000136416 2 6 -0.000170222 0.000016182 0.000141064 3 6 -0.000098953 0.000056441 -0.000023590 4 6 -0.000042404 0.000032684 -0.000039747 5 6 0.000011337 0.000016317 -0.000097463 6 6 -0.000029460 0.000020634 -0.000008183 7 1 -0.000006027 -0.000001792 -0.000006668 8 1 -0.000003012 -0.000009551 0.000030440 9 1 -0.000011506 -0.000020680 0.000029296 10 6 -0.000064813 0.000005893 -0.000130822 11 6 -0.000065560 0.000071736 -0.000009220 12 1 0.000001702 0.000024124 -0.000023261 13 1 0.000001815 0.000006607 -0.000003478 14 1 -0.000013011 0.000003705 0.000000513 15 1 -0.000022939 -0.000000222 -0.000034816 16 1 -0.000002496 0.000008504 -0.000001859 17 16 0.000294740 -0.000131786 -0.000010022 18 8 0.000279276 -0.000115957 0.000136007 19 8 0.000091488 0.000049731 -0.000084608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294740 RMS 0.000082654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051115627 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.03470 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992823 0.121419 -0.677980 2 6 0 -2.295749 1.214607 -0.313327 3 6 0 -1.053412 1.123521 0.472436 4 6 0 -0.659573 -0.223629 0.964124 5 6 0 -1.448008 -1.369744 0.480080 6 6 0 -2.543407 -1.209789 -0.287260 7 1 0 -0.586591 3.205603 0.340825 8 1 0 -3.903399 0.188152 -1.270873 9 1 0 -2.616094 2.217076 -0.598272 10 6 0 -0.314165 2.222600 0.697509 11 6 0 0.366721 -0.417340 1.811920 12 1 0 -1.100407 -2.359159 0.777765 13 1 0 -3.127339 -2.058459 -0.641509 14 1 0 0.955706 0.385372 2.231716 15 1 0 0.628407 2.216922 1.229231 16 1 0 0.650394 -1.389832 2.185219 17 16 0 2.272075 -0.399497 -0.433933 18 8 0 2.362572 1.005380 -0.485404 19 8 0 1.877061 -1.454992 -1.276636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467586 1.472794 0.000000 4 C 2.873955 2.525366 1.487171 0.000000 5 C 2.439493 2.833201 2.524309 1.472924 0.000000 6 C 1.458338 2.437152 2.870811 2.467245 1.346958 7 H 4.042290 2.704293 2.137828 3.486181 4.657813 8 H 1.088634 2.134254 3.469361 3.960704 3.394381 9 H 2.130741 1.090302 2.187293 3.496583 3.923333 10 C 3.671804 2.442236 1.343547 2.484840 3.773302 11 C 4.216207 3.777390 2.487015 1.345200 2.444199 12 H 3.442920 3.923153 3.496354 2.188504 1.090131 13 H 2.184329 3.392964 3.958162 3.469081 2.133646 14 H 4.911913 4.211513 2.770647 2.141682 3.453477 15 H 4.598032 3.454679 2.144010 2.772267 4.211520 16 H 4.873892 4.658927 3.486190 2.137082 2.703921 17 S 5.296232 4.846122 3.768283 3.252700 3.951686 18 O 5.431273 4.666191 3.549699 3.570008 4.592808 19 O 5.153565 5.046491 4.277342 3.601635 3.761569 6 7 8 9 10 6 C 0.000000 7 H 4.870246 0.000000 8 H 2.184333 4.764850 0.000000 9 H 3.441717 2.444989 2.495212 0.000000 10 C 4.209583 1.080617 4.571227 2.641582 0.000000 11 C 3.674694 4.024753 5.301335 4.652564 2.945301 12 H 2.130160 5.605488 4.306097 5.013254 4.649423 13 H 1.089362 5.927118 2.458786 4.306210 5.294751 14 H 4.597126 3.729323 5.993157 4.911387 2.709570 15 H 4.909429 1.800825 5.559109 3.723781 1.082220 16 H 4.043010 5.103914 5.930568 5.606028 4.024093 17 S 4.885382 4.665722 6.259575 5.546860 3.852816 18 O 5.386544 3.771100 6.367669 5.125237 3.169515 19 O 4.536466 5.514246 6.009465 5.842320 4.714171 11 12 13 14 15 11 C 0.000000 12 H 2.644352 0.000000 13 H 4.573952 2.492632 0.000000 14 H 1.080500 3.724785 5.558686 0.000000 15 H 2.710598 4.912549 5.990340 2.113452 0.000000 16 H 1.079613 2.446594 4.765366 1.801868 3.731364 17 S 2.945259 4.084376 5.652337 3.074823 3.509047 18 O 3.359352 4.990785 6.288926 3.121926 2.723075 19 O 3.591242 3.728725 5.080509 4.067477 4.617517 16 17 18 19 16 H 0.000000 17 S 3.235827 0.000000 18 O 3.975025 1.408728 0.000000 19 O 3.673336 1.407216 2.629677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115315 0.6676175 0.5774020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370926334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129783375095E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146763 -0.000031734 0.000138263 2 6 -0.000155191 0.000017118 0.000140848 3 6 -0.000085999 0.000059274 -0.000030309 4 6 -0.000038141 0.000027718 -0.000042679 5 6 0.000004459 0.000014027 -0.000098050 6 6 -0.000032111 0.000023044 -0.000002748 7 1 -0.000004182 -0.000002444 -0.000008134 8 1 -0.000000560 -0.000009547 0.000032078 9 1 -0.000008961 -0.000021006 0.000029399 10 6 -0.000050487 -0.000010431 -0.000144638 11 6 -0.000060975 0.000062342 -0.000013731 12 1 0.000000161 0.000024396 -0.000023325 13 1 0.000000656 0.000006467 -0.000002920 14 1 -0.000012133 0.000002909 -0.000000105 15 1 -0.000025538 -0.000002407 -0.000038157 16 1 -0.000002472 0.000007365 -0.000002055 17 16 0.000278139 -0.000117794 0.000000948 18 8 0.000248342 -0.000105007 0.000142954 19 8 0.000091756 0.000055709 -0.000077639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278139 RMS 0.000078647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058142087 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.30034 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004707 0.121279 -0.667920 2 6 0 -2.309107 1.215536 -0.303657 3 6 0 -1.059423 1.125246 0.470554 4 6 0 -0.662187 -0.221443 0.960819 5 6 0 -1.446583 -1.368951 0.473438 6 6 0 -2.546546 -1.210016 -0.287551 7 1 0 -0.591830 3.206583 0.330815 8 1 0 -3.920457 0.187111 -1.252887 9 1 0 -2.635717 2.218110 -0.580905 10 6 0 -0.316679 2.223827 0.686022 11 6 0 0.362428 -0.413121 1.810967 12 1 0 -1.092441 -2.358237 0.763676 13 1 0 -3.127943 -2.059479 -0.644023 14 1 0 0.947990 0.390917 2.233009 15 1 0 0.631711 2.217854 1.207457 16 1 0 0.648248 -1.385167 2.183716 17 16 0 2.279984 -0.403085 -0.433403 18 8 0 2.376242 1.001599 -0.476921 19 8 0 1.881974 -1.452832 -1.281721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467428 1.472842 0.000000 4 C 2.873612 2.525105 1.487187 0.000000 5 C 2.439515 2.833267 2.524068 1.472953 0.000000 6 C 1.458403 2.437200 2.870489 2.467086 1.346953 7 H 4.042097 2.704785 2.137787 3.486146 4.656872 8 H 1.088632 2.134279 3.469273 3.960269 3.394345 9 H 2.130827 1.090273 2.187377 3.496162 3.923351 10 C 3.671424 2.442515 1.343494 2.484800 3.772257 11 C 4.215218 3.776409 2.486955 1.345114 2.444405 12 H 3.442997 3.923179 3.495950 2.188578 1.090111 13 H 2.184368 3.392944 3.957717 3.468983 2.133664 14 H 4.910387 4.209911 2.770414 2.141523 3.453578 15 H 4.597412 3.454926 2.144004 2.772214 4.209900 16 H 4.872913 4.657964 3.486149 2.137047 2.704372 17 S 5.315817 4.867908 3.782139 3.260862 3.955067 18 O 5.455828 4.693430 3.566062 3.577008 4.597465 19 O 5.170515 5.063789 4.285880 3.608055 3.763896 6 7 8 9 10 6 C 0.000000 7 H 4.869254 0.000000 8 H 2.184369 4.764985 0.000000 9 H 3.441810 2.446587 2.495410 0.000000 10 C 4.208495 1.080596 4.571082 2.642550 0.000000 11 C 3.674364 4.025384 5.300056 4.651162 2.946216 12 H 2.130237 5.604035 4.306158 5.013238 4.647919 13 H 1.089349 5.925672 2.458853 4.306279 5.293291 14 H 4.596519 3.730598 5.991225 4.909145 2.711479 15 H 4.907816 1.800872 5.558727 3.724826 1.082301 16 H 4.042839 5.104430 5.929196 5.604566 4.024799 17 S 4.895692 4.675580 6.282146 5.572839 3.859591 18 O 5.400088 3.784685 6.396401 5.158532 3.177751 19 O 4.545230 5.516350 6.029797 5.863147 4.714224 11 12 13 14 15 11 C 0.000000 12 H 2.645173 0.000000 13 H 4.573857 2.492818 0.000000 14 H 1.080499 3.725607 5.558325 0.000000 15 H 2.712705 4.910219 5.988201 2.118841 0.000000 16 H 1.079587 2.448137 4.765545 1.801874 3.732976 17 S 2.952002 4.077850 5.659830 3.084543 3.504075 18 O 3.360255 4.985914 6.300332 3.123549 2.712893 19 O 3.599269 3.721633 5.086644 4.077385 4.607938 16 17 18 19 16 H 0.000000 17 S 3.236720 0.000000 18 O 3.970089 1.408651 0.000000 19 O 3.679119 1.407133 2.629874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158376 0.6642137 0.5742961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651884041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130189032669E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143950 -0.000030371 0.000140088 2 6 -0.000141196 0.000018025 0.000140744 3 6 -0.000073803 0.000062844 -0.000036459 4 6 -0.000034474 0.000023427 -0.000045497 5 6 -0.000002480 0.000011900 -0.000098579 6 6 -0.000034634 0.000024859 0.000002678 7 1 -0.000002615 -0.000003104 -0.000009504 8 1 0.000001791 -0.000009421 0.000033597 9 1 -0.000006687 -0.000020986 0.000029377 10 6 -0.000038646 -0.000026411 -0.000157402 11 6 -0.000056682 0.000053734 -0.000018076 12 1 -0.000001245 0.000024312 -0.000023269 13 1 -0.000000418 0.000006204 -0.000002349 14 1 -0.000011224 0.000002310 -0.000000671 15 1 -0.000028278 -0.000004537 -0.000041158 16 1 -0.000002452 0.000006289 -0.000002246 17 16 0.000263975 -0.000105128 0.000010813 18 8 0.000220616 -0.000095103 0.000149560 19 8 0.000092399 0.000061158 -0.000071648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263975 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064856131 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.56598 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016723 0.121308 -0.657373 2 6 0 -2.322124 1.216451 -0.293855 3 6 0 -1.064888 1.126674 0.468180 4 6 0 -0.664624 -0.219588 0.957194 5 6 0 -1.445425 -1.368262 0.466710 6 6 0 -2.550125 -1.210102 -0.287543 7 1 0 -0.595706 3.206981 0.319370 8 1 0 -3.937806 0.186405 -1.233983 9 1 0 -2.654730 2.219153 -0.563272 10 6 0 -0.318134 2.224454 0.673264 11 6 0 0.358327 -0.409431 1.809621 12 1 0 -1.084947 -2.357428 0.749371 13 1 0 -3.129365 -2.060165 -0.646048 14 1 0 0.940646 0.395814 2.233842 15 1 0 0.636261 2.217876 1.183815 16 1 0 0.646049 -1.381066 2.181905 17 16 0 2.287752 -0.406369 -0.432574 18 8 0 2.388775 0.998153 -0.467786 19 8 0 1.887074 -1.450308 -1.286655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524804 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.041872 2.705323 2.137744 3.486107 4.655811 8 H 1.088627 2.134306 3.469168 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771082 11 C 4.214108 3.775304 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.908691 4.208131 2.770177 2.141364 3.453701 15 H 4.596723 3.455199 2.144006 2.772163 4.208092 16 H 4.871809 4.656880 3.486103 2.137009 2.704869 17 S 5.335395 4.889146 3.794967 3.268465 3.958606 18 O 5.479435 4.719160 3.580549 3.582834 4.601553 19 O 5.187793 5.080807 4.293525 3.613958 3.766506 6 7 8 9 10 6 C 0.000000 7 H 4.868132 0.000000 8 H 2.184408 4.765125 0.000000 9 H 3.441911 2.448355 2.495636 0.000000 10 C 4.207269 1.080576 4.570915 2.643621 0.000000 11 C 3.673998 4.026097 5.298613 4.649579 2.947246 12 H 2.130327 5.602401 4.306226 5.013216 4.646228 13 H 1.089335 5.924042 2.458927 4.306354 5.291650 14 H 4.595849 3.732055 5.989069 4.906642 2.713642 15 H 4.906015 1.800926 5.558301 3.725981 1.082393 16 H 4.042638 5.105013 5.927645 5.602919 4.025595 17 S 4.906331 4.683593 6.304856 5.598087 3.864551 18 O 5.413096 3.795479 6.424298 5.190077 3.183263 19 O 4.554631 5.516688 6.050688 5.883554 4.712547 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.080499 3.726529 5.557930 0.000000 15 H 2.715073 4.907616 5.985814 2.124880 0.000000 16 H 1.079561 2.449853 4.765735 1.801884 3.734790 17 S 2.958062 4.071698 5.667960 3.093213 3.496684 18 O 3.360148 4.980776 6.311493 3.123889 2.699410 19 O 3.606580 3.714993 5.093816 4.086293 4.596012 16 17 18 19 16 H 0.000000 17 S 3.237395 0.000000 18 O 3.964673 1.408590 0.000000 19 O 3.684541 1.407056 2.630059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206821 0.6609524 0.5713305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118446003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_IRC_6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130582665281E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141417 -0.000028397 0.000141822 2 6 -0.000128332 0.000018766 0.000140444 3 6 -0.000062494 0.000066548 -0.000042073 4 6 -0.000031373 0.000019733 -0.000048266 5 6 -0.000009390 0.000009974 -0.000098869 6 6 -0.000037100 0.000026084 0.000008112 7 1 -0.000001319 -0.000003759 -0.000010759 8 1 0.000003956 -0.000009156 0.000034905 9 1 -0.000004713 -0.000020613 0.000029169 10 6 -0.000029078 -0.000041512 -0.000168877 11 6 -0.000052475 0.000045822 -0.000022431 12 1 -0.000002491 0.000023859 -0.000023069 13 1 -0.000001399 0.000005847 -0.000001750 14 1 -0.000010267 0.000001874 -0.000001202 15 1 -0.000030892 -0.000006528 -0.000043644 16 1 -0.000002423 0.000005298 -0.000002451 17 16 0.000251999 -0.000093543 0.000019729 18 8 0.000195851 -0.000086376 0.000155741 19 8 0.000093355 0.000066079 -0.000066531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251999 RMS 0.000073386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070779825 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.83163 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83163 2 -0.00761 -9.56598 3 -0.00757 -9.30034 4 -0.00753 -9.03470 5 -0.00748 -8.76906 6 -0.00744 -8.50341 7 -0.00739 -8.23775 8 -0.00733 -7.97207 9 -0.00727 -7.70638 10 -0.00721 -7.44067 11 -0.00714 -7.17496 12 -0.00706 -6.90923 13 -0.00698 -6.64349 14 -0.00689 -6.37775 15 -0.00679 -6.11201 16 -0.00667 -5.84627 17 -0.00655 -5.58052 18 -0.00642 -5.31478 19 -0.00627 -5.04903 20 -0.00611 -4.78329 21 -0.00594 -4.51754 22 -0.00574 -4.25180 23 -0.00553 -3.98605 24 -0.00529 -3.72031 25 -0.00503 -3.45456 26 -0.00474 -3.18881 27 -0.00442 -2.92307 28 -0.00407 -2.65732 29 -0.00369 -2.39158 30 -0.00327 -2.12583 31 -0.00282 -1.86009 32 -0.00235 -1.59434 33 -0.00185 -1.32860 34 -0.00135 -1.06286 35 -0.00087 -0.79713 36 -0.00044 -0.53141 37 -0.00013 -0.26572 38 0.00000 0.00000 39 -0.00017 0.26572 40 -0.00080 0.53137 41 -0.00206 0.79706 42 -0.00415 1.06279 43 -0.00720 1.32852 44 -0.01125 1.59427 45 -0.01620 1.86002 46 -0.02184 2.12578 47 -0.02791 2.39154 48 -0.03411 2.65729 49 -0.04014 2.92303 50 -0.04570 3.18872 51 -0.05053 3.45428 52 -0.05443 3.71948 53 -0.05740 3.98403 54 -0.05962 4.24838 55 -0.06131 4.51290 56 -0.06262 4.77746 57 -0.06369 5.04240 58 -0.06461 5.30773 59 -0.06542 5.57321 60 -0.06613 5.83876 61 -0.06676 6.10434 62 -0.06732 6.36993 63 -0.06783 6.63554 64 -0.06828 6.90117 65 -0.06870 7.16682 66 -0.06907 7.43250 67 -0.06941 7.69820 68 -0.06971 7.96392 69 -0.06999 8.22965 70 -0.07024 8.49540 71 -0.07047 8.76115 72 -0.07067 9.02691 73 -0.07085 9.29267 74 -0.07101 9.55844 75 -0.07115 9.82421 76 -0.07127 10.08999 77 -0.07138 10.35575 78 -0.07147 10.62152 79 -0.07155 10.88727 80 -0.07161 11.15303 81 -0.07167 11.41878 82 -0.07172 11.68453 83 -0.07176 11.95028 84 -0.07180 12.21604 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016723 0.121308 -0.657373 2 6 0 -2.322124 1.216451 -0.293855 3 6 0 -1.064888 1.126674 0.468180 4 6 0 -0.664624 -0.219588 0.957194 5 6 0 -1.445425 -1.368262 0.466710 6 6 0 -2.550125 -1.210102 -0.287543 7 1 0 -0.595706 3.206981 0.319370 8 1 0 -3.937806 0.186405 -1.233983 9 1 0 -2.654730 2.219153 -0.563272 10 6 0 -0.318134 2.224454 0.673264 11 6 0 0.358327 -0.409431 1.809621 12 1 0 -1.084947 -2.357428 0.749371 13 1 0 -3.129365 -2.060165 -0.646048 14 1 0 0.940646 0.395814 2.233842 15 1 0 0.636261 2.217876 1.183815 16 1 0 0.646049 -1.381066 2.181905 17 16 0 2.287752 -0.406369 -0.432574 18 8 0 2.388775 0.998153 -0.467786 19 8 0 1.887074 -1.450308 -1.286655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467244 1.472889 0.000000 4 C 2.873223 2.524804 1.487201 0.000000 5 C 2.439541 2.833337 2.523790 1.472982 0.000000 6 C 1.458472 2.437249 2.870116 2.466901 1.346950 7 H 4.041872 2.705323 2.137744 3.486107 4.655811 8 H 1.088627 2.134306 3.469168 3.959773 3.394305 9 H 2.130926 1.090240 2.187465 3.495682 3.923369 10 C 3.670995 2.442820 1.343437 2.484756 3.771082 11 C 4.214108 3.775304 2.486890 1.345028 2.444644 12 H 3.443083 3.923205 3.495488 2.188657 1.090087 13 H 2.184408 3.392917 3.957210 3.468869 2.133685 14 H 4.908691 4.208131 2.770177 2.141364 3.453701 15 H 4.596723 3.455199 2.144006 2.772163 4.208092 16 H 4.871809 4.656880 3.486103 2.137009 2.704869 17 S 5.335395 4.889146 3.794967 3.268465 3.958606 18 O 5.479435 4.719160 3.580549 3.582834 4.601553 19 O 5.187793 5.080807 4.293525 3.613958 3.766506 6 7 8 9 10 6 C 0.000000 7 H 4.868132 0.000000 8 H 2.184408 4.765125 0.000000 9 H 3.441911 2.448355 2.495636 0.000000 10 C 4.207269 1.080576 4.570915 2.643621 0.000000 11 C 3.673998 4.026097 5.298613 4.649579 2.947246 12 H 2.130327 5.602401 4.306226 5.013216 4.646228 13 H 1.089335 5.924042 2.458927 4.306354 5.291650 14 H 4.595849 3.732055 5.989069 4.906642 2.713642 15 H 4.906015 1.800926 5.558301 3.725981 1.082393 16 H 4.042638 5.105013 5.927645 5.602919 4.025595 17 S 4.906331 4.683593 6.304856 5.598087 3.864551 18 O 5.413096 3.795479 6.424298 5.190077 3.183263 19 O 4.554631 5.516688 6.050688 5.883554 4.712547 11 12 13 14 15 11 C 0.000000 12 H 2.646103 0.000000 13 H 4.573754 2.493031 0.000000 14 H 1.080499 3.726529 5.557930 0.000000 15 H 2.715073 4.907616 5.985814 2.124880 0.000000 16 H 1.079561 2.449853 4.765735 1.801884 3.734790 17 S 2.958062 4.071698 5.667960 3.093213 3.496684 18 O 3.360148 4.980776 6.311493 3.123889 2.699410 19 O 3.606580 3.714993 5.093816 4.086293 4.596012 16 17 18 19 16 H 0.000000 17 S 3.237395 0.000000 18 O 3.964673 1.408590 0.000000 19 O 3.684541 1.407056 2.630059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206821 0.6609524 0.5713305 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155991 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984097 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317295 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843952 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834479 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834799 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839113 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855094 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582264 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.571773 Mulliken charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.156076 8 H 0.149115 9 H 0.150431 10 C -0.317295 11 C -0.428339 12 H 0.156048 13 H 0.146371 14 H 0.165521 15 H 0.165201 16 H 0.160887 17 S 1.144906 18 O -0.582264 19 O -0.571773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101931 17 S 1.144906 18 O -0.582264 19 O -0.571773 APT charges: 1 1 C -0.155991 2 C -0.148146 3 C 0.015903 4 C 0.098515 5 C -0.194932 6 C -0.110235 7 H 0.156076 8 H 0.149115 9 H 0.150431 10 C -0.317295 11 C -0.428339 12 H 0.156048 13 H 0.146371 14 H 0.165521 15 H 0.165201 16 H 0.160887 17 S 1.144906 18 O -0.582264 19 O -0.571773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006876 2 C 0.002285 3 C 0.015903 4 C 0.098515 5 C -0.038884 6 C 0.036136 10 C 0.003982 11 C -0.101931 17 S 1.144906 18 O -0.582264 19 O -0.571773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286118446003D+02 E-N=-5.858639848822D+02 KE=-3.419243358035D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.858 120.048 34.990 10.027 44.920 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:43:55 2017.