Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9180. 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 02-Nov-2017 ****************************************** %chk=H:\ChelatropicTSOptIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,maxcycle=50) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/6=50,10=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; 1/6=50,10=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; 1/6=50,10=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 -1.8015 1.4136 -0.0592 C -0.65601 0.72965 -0.64549 C -0.65614 -0.7301 -0.64512 C -1.80179 -1.41355 -0.05857 C -2.85295 -0.72374 0.44646 C -2.85279 0.72423 0.44615 H -1.78364 2.50334 -0.05962 H -1.78417 -2.5033 -0.05853 H -3.71978 -1.2314 0.86833 H -3.7195 1.23227 0.86782 C 0.48561 1.41256 -0.99074 H 1.17764 1.09176 -1.76363 H 0.60238 2.46481 -0.75791 C 0.48537 -1.41339 -0.98995 H 1.1776 -1.09311 -1.76285 S 1.81064 0.00003 0.37007 H 0.60193 -2.46554 -0.75655 O 1.42117 0.00076 1.73976 O 3.12614 -0.00013 -0.17969 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 = 50 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 -1.801497 1.413600 -0.059202 2 6 0 -0.656012 0.729654 -0.645489 3 6 0 -0.656139 -0.730104 -0.645119 4 6 0 -1.801794 -1.413549 -0.058569 5 6 0 -2.852949 -0.723736 0.446462 6 6 0 -2.852792 0.724232 0.446150 7 1 0 -1.783637 2.503343 -0.059622 8 1 0 -1.784173 -2.503296 -0.058528 9 1 0 -3.719777 -1.231399 0.868330 10 1 0 -3.719499 1.232265 0.867820 11 6 0 0.485613 1.412555 -0.990739 12 1 0 1.177641 1.091764 -1.763633 13 1 0 0.602376 2.464811 -0.757914 14 6 0 0.485367 -1.413388 -0.989946 15 1 0 1.177599 -1.093108 -1.762853 16 16 0 1.810643 0.000032 0.370068 17 1 0 0.601934 -2.465536 -0.756549 18 8 0 1.421167 0.000762 1.739759 19 8 0 3.126143 -0.000130 -0.179689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457275 0.000000 3 C 2.500122 1.459758 0.000000 4 C 2.827149 2.500122 1.457279 0.000000 5 C 2.435047 2.851531 2.453072 1.354926 0.000000 6 C 1.354928 2.453069 2.851534 2.435045 1.447968 7 H 1.089889 2.181915 3.474081 3.916934 3.437090 8 H 3.916934 3.474081 2.181916 1.089889 2.136383 9 H 3.396488 3.940055 3.453651 2.137985 1.089534 10 H 2.137986 3.453647 3.940057 3.396487 2.180457 11 C 2.469541 1.374358 2.452354 3.753403 4.216074 12 H 3.447307 2.177993 2.816563 4.249808 4.942289 13 H 2.715115 2.146381 3.435704 4.616361 4.853517 14 C 3.753384 2.452351 1.374343 2.469528 3.699087 15 H 4.249826 2.816575 2.178003 3.447325 4.611163 16 S 3.902564 2.765518 2.765631 3.902774 4.720039 17 H 4.616326 3.435695 2.146366 2.715099 4.051829 18 O 3.951953 3.245823 3.246076 3.952434 4.523890 19 O 5.127844 3.879981 3.880096 5.128059 6.055181 6 7 8 9 10 6 C 0.000000 7 H 2.136383 0.000000 8 H 3.437089 5.006639 0.000000 9 H 2.180457 4.307903 2.494664 0.000000 10 H 1.089534 2.494664 4.307902 2.463664 0.000000 11 C 3.699106 2.684454 4.621129 5.303955 4.601056 12 H 4.611140 3.696671 4.960260 6.025697 5.561139 13 H 4.051860 2.486394 5.555794 5.915035 4.779203 14 C 4.216052 4.621111 2.684446 4.601037 5.303930 15 H 4.942314 4.960280 3.696681 5.561164 6.025726 16 S 4.719945 4.401142 4.401482 5.687726 5.687585 17 H 4.853477 5.555755 2.486396 4.779175 5.914989 18 O 4.523667 4.446510 4.447285 5.357883 5.357548 19 O 6.055084 5.512507 5.512869 7.034272 7.034123 11 12 13 14 15 11 C 0.000000 12 H 1.085898 0.000000 13 H 1.084013 1.796569 0.000000 14 C 2.825943 2.711756 3.886896 0.000000 15 H 2.711706 2.184872 3.741600 1.085887 0.000000 16 S 2.367007 2.478962 2.967724 2.367224 2.478921 17 H 3.886897 3.741663 4.930347 1.084010 1.796551 18 O 3.213104 3.677410 3.602822 3.213539 3.677522 19 O 3.102560 2.738206 3.574868 3.102823 2.738217 16 17 18 19 16 S 0.000000 17 H 2.968041 0.000000 18 O 1.423989 3.603515 0.000000 19 O 1.425753 3.575280 2.567338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0060134 0.7011799 0.6546469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7231212559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400158297276E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=2.92D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=5.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.69D-05 Max=8.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.85D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.02D-06 Max=7.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.37D-07 Max=3.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17912 -1.10953 -1.09175 -1.03169 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85901 -0.78218 -0.73674 -0.73127 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55501 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53716 -0.53273 -0.52195 -0.51227 Alpha occ. eigenvalues -- -0.48190 -0.46680 -0.44362 -0.43517 -0.43168 Alpha occ. eigenvalues -- -0.41524 -0.39886 -0.32945 -0.32944 Alpha virt. eigenvalues -- -0.05486 -0.01560 0.01623 0.02780 0.04683 Alpha virt. eigenvalues -- 0.08206 0.10199 0.13079 0.13408 0.14859 Alpha virt. eigenvalues -- 0.15967 0.16992 0.17579 0.18357 0.19659 Alpha virt. eigenvalues -- 0.19752 0.20189 0.20425 0.20816 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21533 0.22059 0.28944 0.29282 Alpha virt. eigenvalues -- 0.30115 0.30197 0.33732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125542 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125518 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 H 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.844519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849778 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 0.834090 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412842 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824317 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.658392 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834100 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.644228 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 S 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.673166 Mulliken charges: 1 1 C -0.172145 2 C 0.051176 3 C 0.051112 4 C -0.172125 5 C -0.125542 6 C -0.125518 7 H 0.155481 8 H 0.155476 9 H 0.150224 10 H 0.150222 11 C -0.412921 12 H 0.175693 13 H 0.165910 14 C -0.412842 15 H 0.175683 16 S 1.341608 17 H 0.165900 18 O -0.644228 19 O -0.673166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016664 2 C 0.051176 3 C 0.051112 4 C -0.016648 5 C 0.024681 6 C 0.024705 11 C -0.071318 14 C -0.071259 16 S 1.341608 18 O -0.644228 19 O -0.673166 APT charges: 1 1 C -0.172145 2 C 0.051176 3 C 0.051112 4 C -0.172125 5 C -0.125542 6 C -0.125518 7 H 0.155481 8 H 0.155476 9 H 0.150224 10 H 0.150222 11 C -0.412921 12 H 0.175693 13 H 0.165910 14 C -0.412842 15 H 0.175683 16 S 1.341608 17 H 0.165900 18 O -0.644228 19 O -0.673166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016664 2 C 0.051176 3 C 0.051112 4 C -0.016648 5 C 0.024681 6 C 0.024705 11 C -0.071318 14 C -0.071259 16 S 1.341608 18 O -0.644228 19 O -0.673166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2191 Y= -0.0016 Z= -1.9547 Tot= 3.7661 N-N= 3.377231212559D+02 E-N=-6.035445520432D+02 KE=-3.434153440297D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.181 -0.010 83.382 -27.197 0.003 56.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036031 -0.000002584 -0.000033122 2 6 -0.000097986 -0.000073533 0.000044146 3 6 -0.000102028 0.000076805 0.000046067 4 6 0.000036849 0.000002027 -0.000032454 5 6 -0.000020237 0.000040570 0.000006857 6 6 -0.000019021 -0.000040490 0.000006978 7 1 0.000000486 -0.000000499 0.000001087 8 1 0.000000554 0.000000686 0.000001432 9 1 0.000001368 0.000000388 0.000000765 10 1 0.000001152 -0.000000196 0.000000799 11 6 0.000164117 -0.000002237 0.000053546 12 1 -0.000018430 0.000007981 -0.000026588 13 1 -0.000006849 0.000004585 -0.000006352 14 6 0.000169390 -0.000000407 0.000056450 15 1 -0.000018459 -0.000007023 -0.000031055 16 16 -0.000114782 0.000005026 -0.000066110 17 1 -0.000006837 -0.000005876 -0.000006020 18 8 0.000011671 -0.000003125 -0.000011255 19 8 -0.000016990 -0.000002099 -0.000005171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169390 RMS 0.000047185 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 0.2445 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 -1.843817 1.412911 -0.080678 2 6 0 -0.701702 0.726837 -0.663694 3 6 0 -0.701827 -0.727299 -0.663325 4 6 0 -1.844112 -1.412874 -0.080044 5 6 0 -2.896885 -0.722549 0.426060 6 6 0 -2.896728 0.723032 0.425749 7 1 0 -1.826236 2.502521 -0.080938 8 1 0 -1.826770 -2.502488 -0.079843 9 1 0 -3.762858 -1.231814 0.847678 10 1 0 -3.762580 1.232666 0.847168 11 6 0 0.454413 1.403847 -0.998225 12 1 0 1.125802 1.094771 -1.794789 13 1 0 0.573007 2.454476 -0.758168 14 6 0 0.454166 -1.404688 -0.997439 15 1 0 1.125761 -1.096130 -1.794014 16 16 0 1.758858 0.000025 0.341065 17 1 0 0.572570 -2.455202 -0.756803 18 8 0 1.378689 0.000751 1.715598 19 8 0 3.080588 -0.000138 -0.198100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454314 0.000000 3 C 2.494818 1.454136 0.000000 4 C 2.825785 2.494817 1.454319 0.000000 5 C 2.434322 2.847299 2.450522 1.356842 0.000000 6 C 1.356844 2.450518 2.847302 2.434321 1.445581 7 H 1.089752 2.181108 3.469180 3.915436 3.435755 8 H 3.915436 3.469179 2.181111 1.089752 2.137584 9 H 3.396930 3.935891 3.450735 2.138933 1.089505 10 H 2.138934 3.450731 3.935894 3.396928 2.179364 11 C 2.474638 1.380889 2.447617 3.749692 4.216793 12 H 3.443548 2.180487 2.817868 4.248415 4.941340 13 H 2.717515 2.149079 3.428978 4.610717 4.851395 14 C 3.749672 2.447614 1.380873 2.474624 3.704214 15 H 4.248434 2.817881 2.180498 3.443569 4.609769 16 S 3.892734 2.755385 2.755499 3.892944 4.712247 17 H 4.610680 3.428967 2.149064 2.717500 4.054426 18 O 3.950360 3.242877 3.243128 3.950837 4.524002 19 O 5.124476 3.879560 3.879673 5.124689 6.053233 6 7 8 9 10 6 C 0.000000 7 H 2.137584 0.000000 8 H 3.435754 5.005009 0.000000 9 H 2.179364 4.307910 2.494662 0.000000 10 H 1.089505 2.494662 4.307909 2.464481 0.000000 11 C 3.704235 2.692557 4.615915 5.304662 4.606279 12 H 4.609743 3.692367 4.959738 6.024503 5.558348 13 H 4.054457 2.493455 5.548923 5.913307 4.781970 14 C 4.216770 4.615895 2.692549 4.606260 5.304636 15 H 4.941368 4.959758 3.692380 5.558375 6.024534 16 S 4.712153 4.392433 4.392774 5.680091 5.679949 17 H 4.851354 5.548882 2.493461 4.781942 5.913258 18 O 4.523780 4.444990 4.445760 5.357985 5.357651 19 O 6.053137 5.509443 5.509801 7.031602 7.031454 11 12 13 14 15 11 C 0.000000 12 H 1.086649 0.000000 13 H 1.084211 1.796931 0.000000 14 C 2.808534 2.708165 3.868400 0.000000 15 H 2.708112 2.190901 3.739694 1.086637 0.000000 16 S 2.337945 2.482157 2.939198 2.338168 2.482122 17 H 3.868398 3.739759 4.909678 1.084208 1.796915 18 O 3.191833 3.685600 3.576228 3.192267 3.685714 19 O 3.083532 2.751260 3.553417 3.083796 2.751270 16 17 18 19 16 S 0.000000 17 H 2.939513 0.000000 18 O 1.426138 3.576912 0.000000 19 O 1.427470 3.553821 2.560996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0214721 0.7030321 0.6561021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0138946825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.082124 -0.000013 -0.037843 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.367916476023E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=5.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.45D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.63D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.65D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.59D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564210 -0.000144040 -0.000531826 2 6 -0.001155260 -0.001053099 0.000689040 3 6 -0.001159019 0.001056997 0.000690425 4 6 0.000565285 0.000143182 -0.000530933 5 6 -0.000253349 0.000573200 0.000003943 6 6 -0.000252319 -0.000573090 0.000004276 7 1 0.000018951 -0.000017347 -0.000014559 8 1 0.000019055 0.000017527 -0.000014183 9 1 0.000016564 -0.000004342 -0.000003645 10 1 0.000016346 0.000004522 -0.000003611 11 6 0.003752039 -0.002026960 0.002852112 12 1 -0.000385306 0.000222301 -0.000156413 13 1 0.000216072 -0.000199446 0.000290168 14 6 0.003757274 0.002025324 0.002853554 15 1 -0.000385390 -0.000221317 -0.000160917 16 16 -0.005189798 0.000005066 -0.005505459 17 1 0.000216215 0.000198417 0.000290506 18 8 0.000331932 -0.000004450 -0.001257340 19 8 -0.000693504 -0.000002445 0.000504864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505459 RMS 0.001457151 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004937 at pt 44 Maximum DWI gradient std dev = 0.053943997 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.24433 # 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 -1.842325 1.412138 -0.082421 2 6 0 -0.704712 0.723473 -0.661393 3 6 0 -0.704836 -0.723931 -0.661020 4 6 0 -1.842617 -1.412101 -0.081780 5 6 0 -2.897514 -0.720895 0.425898 6 6 0 -2.897357 0.721378 0.425587 7 1 0 -1.825248 2.501580 -0.081873 8 1 0 -1.825774 -2.501547 -0.080764 9 1 0 -3.762176 -1.232269 0.847533 10 1 0 -3.761897 1.233122 0.847025 11 6 0 0.467623 1.395021 -0.986076 12 1 0 1.114676 1.100323 -1.808241 13 1 0 0.584685 2.445025 -0.741886 14 6 0 0.467385 -1.395854 -0.985291 15 1 0 1.114606 -1.101681 -1.807505 16 16 0 1.750902 0.000032 0.332591 17 1 0 0.584273 -2.445736 -0.740507 18 8 0 1.379748 0.000736 1.711920 19 8 0 3.078543 -0.000146 -0.196535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450389 0.000000 3 C 2.488262 1.447405 0.000000 4 C 2.824239 2.488264 1.450394 0.000000 5 C 2.433442 2.841968 2.447293 1.359527 0.000000 6 C 1.359528 2.447289 2.841969 2.433440 1.442273 7 H 1.089577 2.180162 3.463331 3.913720 3.433939 8 H 3.913720 3.463332 2.180165 1.089576 2.139171 9 H 3.397577 3.930632 3.446951 2.140250 1.089458 10 H 2.140251 3.446947 3.930633 3.397576 2.177771 11 C 2.480473 1.389520 2.443416 3.746318 4.218403 12 H 3.437955 2.183449 2.820397 4.247178 4.940231 13 H 2.718847 2.152386 3.422234 4.604884 4.848967 14 C 3.746299 2.443414 1.389508 2.480464 3.710738 15 H 4.247192 2.820404 2.183458 3.437972 4.607624 16 S 3.882983 2.746163 2.746276 3.883195 4.704914 17 H 4.604850 3.422226 2.152378 2.718844 4.056898 18 O 3.948857 3.240361 3.240598 3.949317 4.524331 19 O 5.120792 3.879786 3.879893 5.120996 6.051460 6 7 8 9 10 6 C 0.000000 7 H 2.139172 0.000000 8 H 3.433937 5.003127 0.000000 9 H 2.177771 4.307797 2.494484 0.000000 10 H 1.089458 2.494483 4.307796 2.465391 0.000000 11 C 3.710752 2.701724 4.611128 5.306221 4.612516 12 H 4.607602 3.686057 4.960231 6.023106 5.554190 13 H 4.056917 2.499318 5.542199 5.911340 4.783944 14 C 4.218381 4.611109 2.701723 4.612504 5.306196 15 H 4.940252 4.960246 3.686068 5.554213 6.023131 16 S 4.704817 4.383876 4.384218 5.672544 5.672398 17 H 4.848931 5.542159 2.499340 4.783930 5.911298 18 O 4.524114 4.443413 4.444154 5.357877 5.357549 19 O 6.051365 5.506265 5.506608 7.028773 7.028626 11 12 13 14 15 11 C 0.000000 12 H 1.086959 0.000000 13 H 1.084362 1.796169 0.000000 14 C 2.790876 2.706868 3.850371 0.000000 15 H 2.706816 2.202004 3.741054 1.086954 0.000000 16 S 2.309043 2.489696 2.914199 2.309269 2.489709 17 H 3.850368 3.741113 4.890762 1.084359 1.796169 18 O 3.170991 3.697417 3.553568 3.171406 3.697564 19 O 3.063783 2.768646 3.534911 3.064030 2.768691 16 17 18 19 16 S 0.000000 17 H 2.914506 0.000000 18 O 1.428393 3.554209 0.000000 19 O 1.429198 3.535280 2.555017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0366760 0.7047307 0.6575181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2860333608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000046 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258527650681E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.73D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.79D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=5.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.47D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082773 -0.000395907 -0.001148126 2 6 -0.002154796 -0.002016553 0.001485989 3 6 -0.002153944 0.002018151 0.001485799 4 6 0.001083980 0.000395334 -0.001146549 5 6 -0.000495637 0.001157288 -0.000036903 6 6 -0.000496091 -0.001157149 -0.000036580 7 1 0.000047034 -0.000043834 -0.000040089 8 1 0.000047214 0.000043825 -0.000039836 9 1 0.000037060 -0.000018123 -0.000003932 10 1 0.000037065 0.000018106 -0.000003923 11 6 0.008178299 -0.005071484 0.006830778 12 1 -0.000732013 0.000401328 -0.000457808 13 1 0.000546892 -0.000461758 0.000737739 14 6 0.008179893 0.005075364 0.006827435 15 1 -0.000732587 -0.000401503 -0.000457376 16 16 -0.012177442 0.000002428 -0.013015840 17 1 0.000547437 0.000462470 0.000737879 18 8 0.000775273 -0.000005665 -0.002909850 19 8 -0.001620409 -0.000002319 0.001191194 ------------------------------------------------------------------- Cartesian Forces: Max 0.013015840 RMS 0.003360268 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005707 at pt 69 Maximum DWI gradient std dev = 0.024244117 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.48865 # 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 -1.840671 1.411404 -0.084334 2 6 0 -0.708127 0.720113 -0.658884 3 6 0 -0.708249 -0.720569 -0.658513 4 6 0 -1.840961 -1.411368 -0.083691 5 6 0 -2.898279 -0.719006 0.425793 6 6 0 -2.898123 0.719489 0.425483 7 1 0 -1.824301 2.500669 -0.082654 8 1 0 -1.824824 -2.500636 -0.081540 9 1 0 -3.761414 -1.232737 0.847544 10 1 0 -3.761135 1.233589 0.847036 11 6 0 0.481191 1.386253 -0.974124 12 1 0 1.102530 1.107138 -1.821537 13 1 0 0.595554 2.436010 -0.726870 14 6 0 0.480954 -1.387080 -0.973345 15 1 0 1.102458 -1.108498 -1.820803 16 16 0 1.743131 0.000033 0.324276 17 1 0 0.595151 -2.436709 -0.725488 18 8 0 1.380715 0.000729 1.708257 19 8 0 3.076482 -0.000149 -0.195038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445906 0.000000 3 C 2.481404 1.440682 0.000000 4 C 2.822772 2.481405 1.445911 0.000000 5 C 2.432573 2.836257 2.443757 1.362667 0.000000 6 C 1.362668 2.443754 2.836258 2.432571 1.438495 7 H 1.089389 2.179051 3.457392 3.912073 3.431946 8 H 3.912072 3.457392 2.179054 1.089389 2.141003 9 H 3.398402 3.924986 3.442723 2.141787 1.089402 10 H 2.141787 3.442718 3.924987 3.398400 2.175913 11 C 2.486644 1.399141 2.439893 3.743253 4.220509 12 H 3.431163 2.186328 2.823483 4.245835 4.938802 13 H 2.719901 2.156040 3.415928 4.599196 4.846610 14 C 3.743233 2.439890 1.399129 2.486637 3.717946 15 H 4.245849 2.823490 2.186337 3.431181 4.604866 16 S 3.873314 2.737478 2.737591 3.873526 4.697872 17 H 4.599161 3.415919 2.156033 2.719902 4.059557 18 O 3.947241 3.237921 3.238154 3.947695 4.524657 19 O 5.116944 3.880360 3.880464 5.117146 6.049789 6 7 8 9 10 6 C 0.000000 7 H 2.141004 0.000000 8 H 3.431944 5.001304 0.000000 9 H 2.175912 4.307667 2.494222 0.000000 10 H 1.089402 2.494221 4.307666 2.466326 0.000000 11 C 3.717961 2.711446 4.606768 5.308228 4.619227 12 H 4.604844 3.678584 4.961151 6.021375 5.549099 13 H 4.059574 2.504974 5.535807 5.909455 4.785785 14 C 4.220487 4.606747 2.711446 4.619215 5.308202 15 H 4.938824 4.961166 3.678596 5.549123 6.021402 16 S 4.697775 4.375539 4.375881 5.665117 5.664970 17 H 4.846574 5.535764 2.505002 4.785775 5.909412 18 O 4.524442 4.441755 4.442486 5.357589 5.357263 19 O 6.049696 5.503126 5.503464 7.025886 7.025740 11 12 13 14 15 11 C 0.000000 12 H 1.087233 0.000000 13 H 1.084529 1.794776 0.000000 14 C 2.773333 2.706826 3.832740 0.000000 15 H 2.706773 2.215636 3.743952 1.087226 0.000000 16 S 2.280338 2.498113 2.890645 2.280568 2.498133 17 H 3.832734 3.744010 4.872720 1.084526 1.794776 18 O 3.150236 3.709579 3.532268 3.150646 3.709727 19 O 3.043783 2.787126 3.517487 3.044027 2.787170 16 17 18 19 16 S 0.000000 17 H 2.890947 0.000000 18 O 1.430646 3.532892 0.000000 19 O 1.430913 3.517841 2.549148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0517903 0.7063635 0.6588851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5502264549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000009 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.523833111799E-03 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=7.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.80D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.90D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.24D-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 0.001754521 -0.000681987 -0.001996134 2 6 -0.003477439 -0.003059726 0.002582111 3 6 -0.003476281 0.003062235 0.002581074 4 6 0.001756065 0.000680973 -0.001994508 5 6 -0.000854777 0.001985434 -0.000065361 6 6 -0.000855579 -0.001985249 -0.000064748 7 1 0.000078813 -0.000074284 -0.000058231 8 1 0.000079042 0.000074266 -0.000057954 9 1 0.000067782 -0.000036873 0.000007297 10 1 0.000067768 0.000036844 0.000007277 11 6 0.013586829 -0.008652677 0.011495887 12 1 -0.001170294 0.000674201 -0.000872765 13 1 0.000870510 -0.000744853 0.001178126 14 6 0.013588078 0.008658684 0.011490688 15 1 -0.001170455 -0.000674306 -0.000872892 16 16 -0.020139950 0.000001402 -0.021573439 17 1 0.000871217 0.000745837 0.001178334 18 8 0.001205914 -0.000007343 -0.004855626 19 8 -0.002781765 -0.000002580 0.001890862 ------------------------------------------------------------------- Cartesian Forces: Max 0.021573439 RMS 0.005591220 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003224 at pt 70 Maximum DWI gradient std dev = 0.010791029 at pt 23 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.73302 # 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 -1.838920 1.410707 -0.086395 2 6 0 -0.711661 0.717019 -0.656181 3 6 0 -0.711782 -0.717472 -0.655811 4 6 0 -1.839209 -1.410672 -0.085751 5 6 0 -2.899147 -0.716961 0.425713 6 6 0 -2.898992 0.717444 0.425403 7 1 0 -1.823399 2.499794 -0.083299 8 1 0 -1.823919 -2.499761 -0.082182 9 1 0 -3.760572 -1.233236 0.847701 10 1 0 -3.760293 1.234088 0.847192 11 6 0 0.494964 1.377442 -0.962264 12 1 0 1.089692 1.114883 -1.834249 13 1 0 0.605881 2.427269 -0.712796 14 6 0 0.494728 -1.378263 -0.961490 15 1 0 1.089619 -1.116246 -1.833517 16 16 0 1.735469 0.000033 0.316058 17 1 0 0.605486 -2.427957 -0.711411 18 8 0 1.381594 0.000724 1.704538 19 8 0 3.074326 -0.000150 -0.193638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441032 0.000000 3 C 2.474635 1.434490 0.000000 4 C 2.821379 2.474636 1.441037 0.000000 5 C 2.431729 2.830528 2.440135 1.366126 0.000000 6 C 1.366127 2.440131 2.830529 2.431727 1.434404 7 H 1.089203 2.177715 3.451704 3.910500 3.429846 8 H 3.910499 3.451705 2.177718 1.089202 2.143001 9 H 3.399370 3.919313 3.438267 2.143467 1.089343 10 H 2.143467 3.438262 3.919314 3.399368 2.173893 11 C 2.493044 1.409180 2.436968 3.740351 4.222913 12 H 3.423342 2.188838 2.826933 4.244306 4.936994 13 H 2.720815 2.159648 3.410114 4.593631 4.844337 14 C 3.740329 2.436964 1.409167 2.493037 3.725593 15 H 4.244322 2.826940 2.188849 3.423362 4.601500 16 S 3.863707 2.729059 2.729172 3.863919 4.691031 17 H 4.593594 3.410102 2.159640 2.720819 4.062390 18 O 3.945530 3.235396 3.235626 3.945978 4.524954 19 O 5.112925 3.880976 3.881078 5.113124 6.048123 6 7 8 9 10 6 C 0.000000 7 H 2.143001 0.000000 8 H 3.429845 4.999556 0.000000 9 H 2.173892 4.307542 2.493871 0.000000 10 H 1.089343 2.493870 4.307542 2.467325 0.000000 11 C 3.725608 2.721591 4.602659 5.310480 4.626218 12 H 4.601476 3.670136 4.962310 6.019267 5.543166 13 H 4.062405 2.510563 5.529668 5.907653 4.787559 14 C 4.222889 4.602636 2.721592 4.626206 5.310453 15 H 4.937019 4.962326 3.670149 5.543191 6.019296 16 S 4.690934 4.367360 4.367701 5.657744 5.657596 17 H 4.844301 5.529623 2.510596 4.787552 5.907609 18 O 4.524741 4.440010 4.440733 5.357116 5.356793 19 O 6.048031 5.499964 5.500298 7.022871 7.022726 11 12 13 14 15 11 C 0.000000 12 H 1.087656 0.000000 13 H 1.084746 1.792787 0.000000 14 C 2.755705 2.707668 3.815269 0.000000 15 H 2.707614 2.231129 3.747868 1.087648 0.000000 16 S 2.251714 2.506738 2.868097 2.251948 2.506765 17 H 3.815259 3.747924 4.855226 1.084742 1.792789 18 O 3.129425 3.721501 3.511888 3.129831 3.721653 19 O 3.023517 2.806007 3.500730 3.023758 2.806052 16 17 18 19 16 S 0.000000 17 H 2.868395 0.000000 18 O 1.432867 3.512498 0.000000 19 O 1.432594 3.501071 2.543308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0669142 0.7079694 0.6602226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8121353509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000016 0.000000 0.000011 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258688397196E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.63D-04 Max=7.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.92D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.79D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.54D-08 Max=8.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=4.51D-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 0.002431864 -0.000916279 -0.002917443 2 6 -0.004685658 -0.003735748 0.003817399 3 6 -0.004684512 0.003739290 0.003815740 4 6 0.002433731 0.000914804 -0.002915839 5 6 -0.001261354 0.002859111 -0.000108237 6 6 -0.001262458 -0.002858865 -0.000107291 7 1 0.000105238 -0.000099672 -0.000069125 8 1 0.000105519 0.000099647 -0.000068812 9 1 0.000102311 -0.000059158 0.000025231 10 1 0.000102274 0.000059124 0.000025178 11 6 0.019033532 -0.012315348 0.016201545 12 1 -0.001615833 0.000986439 -0.001213129 13 1 0.001186021 -0.001020745 0.001590574 14 6 0.019035411 0.012323920 0.016194272 15 1 -0.001616085 -0.000986657 -0.001213343 16 16 -0.028010912 0.000000098 -0.030145596 17 1 0.001186948 0.001022056 0.001590842 18 8 0.001525368 -0.000009115 -0.006991067 19 8 -0.004111403 -0.000002900 0.002489103 ------------------------------------------------------------------- Cartesian Forces: Max 0.030145596 RMS 0.007826846 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003091 at pt 13 Maximum DWI gradient std dev = 0.007432299 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 0.97739 # 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 -1.837162 1.410064 -0.088549 2 6 0 -0.715031 0.714402 -0.653318 3 6 0 -0.715151 -0.714852 -0.652949 4 6 0 -1.837449 -1.410031 -0.087904 5 6 0 -2.900077 -0.714862 0.425619 6 6 0 -2.899923 0.715345 0.425310 7 1 0 -1.822558 2.498983 -0.083848 8 1 0 -1.823076 -2.498950 -0.082728 9 1 0 -3.759669 -1.233780 0.847964 10 1 0 -3.759390 1.234632 0.847454 11 6 0 0.508765 1.368490 -0.950362 12 1 0 1.076644 1.123207 -1.845757 13 1 0 0.616075 2.418587 -0.699130 14 6 0 0.508531 -1.369305 -0.949593 15 1 0 1.076570 -1.124572 -1.845027 16 16 0 1.727847 0.000033 0.307833 17 1 0 0.615689 -2.419263 -0.697742 18 8 0 1.382375 0.000719 1.700654 19 8 0 3.072021 -0.000152 -0.192328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435997 0.000000 3 C 2.468345 1.429255 0.000000 4 C 2.820095 2.468346 1.436002 0.000000 5 C 2.430940 2.825125 2.436639 1.369724 0.000000 6 C 1.369725 2.436635 2.825126 2.430938 1.430208 7 H 1.089027 2.176153 3.446587 3.909044 3.427741 8 H 3.909044 3.446588 2.176156 1.089026 2.145069 9 H 3.400441 3.913960 3.433819 2.145190 1.089288 10 H 2.145190 3.433814 3.913961 3.400440 2.171840 11 C 2.499565 1.419064 2.434490 3.737478 4.225386 12 H 3.414723 2.190692 2.830509 4.242556 4.934771 13 H 2.721819 2.162912 3.404811 4.588213 4.842199 14 C 3.737454 2.434485 1.419050 2.499559 3.733379 15 H 4.242573 2.830518 2.190704 3.414744 4.597545 16 S 3.854166 2.720622 2.720736 3.854378 4.684297 17 H 4.588174 3.404798 2.162905 2.721826 4.065407 18 O 3.943719 3.232590 3.232817 3.944163 4.525171 19 O 5.108772 3.881348 3.881448 5.108969 6.046373 6 7 8 9 10 6 C 0.000000 7 H 2.145069 0.000000 8 H 3.427740 4.997933 0.000000 9 H 2.171840 4.307458 2.493439 0.000000 10 H 1.089288 2.493437 4.307457 2.468411 0.000000 11 C 3.733394 2.732019 4.598627 5.312751 4.633273 12 H 4.597519 3.660936 4.963534 6.016764 5.536518 13 H 4.065420 2.516340 5.523729 5.905965 4.789402 14 C 4.225362 4.598602 2.732022 4.633262 5.312722 15 H 4.934797 4.963551 3.660950 5.536545 6.016794 16 S 4.684200 4.359305 4.359646 5.650387 5.650239 17 H 4.842163 5.523682 2.516379 4.789398 5.905920 18 O 4.524960 4.438171 4.438886 5.356462 5.356141 19 O 6.046282 5.496757 5.497088 7.019689 7.019546 11 12 13 14 15 11 C 0.000000 12 H 1.088293 0.000000 13 H 1.085051 1.790220 0.000000 14 C 2.737795 2.708962 3.797686 0.000000 15 H 2.708909 2.247779 3.752214 1.088285 0.000000 16 S 2.223036 2.514664 2.845947 2.223272 2.514698 17 H 3.797674 3.752268 4.837850 1.085046 1.790223 18 O 3.108357 3.732356 3.491742 3.108759 3.732513 19 O 3.003011 2.824410 3.484080 3.003250 2.824458 16 17 18 19 16 S 0.000000 17 H 2.846239 0.000000 18 O 1.435027 3.492339 0.000000 19 O 1.434212 3.484410 2.537378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0822002 0.7095903 0.6615474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0784587277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000024 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.666819942813E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.79D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.70D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002940091 -0.001037696 -0.003728581 2 6 -0.005346435 -0.003801096 0.004994707 3 6 -0.005345467 0.003805513 0.004992772 4 6 0.002942243 0.001035846 -0.003727050 5 6 -0.001621962 0.003549264 -0.000196670 6 6 -0.001623328 -0.003548972 -0.000195462 7 1 0.000119520 -0.000113056 -0.000074617 8 1 0.000119850 0.000113038 -0.000074270 9 1 0.000133761 -0.000081944 0.000043666 10 1 0.000133709 0.000081902 0.000043573 11 6 0.023568194 -0.015610948 0.020380232 12 1 -0.001961266 0.001263182 -0.001367611 13 1 0.001480449 -0.001267126 0.001957472 14 6 0.023571176 0.015622339 0.020371500 15 1 -0.001961686 -0.001263491 -0.001367900 16 16 -0.034808735 -0.000001439 -0.037748317 17 1 0.001481596 0.001268766 0.001957794 18 8 0.001669853 -0.000010833 -0.009165701 19 8 -0.005491561 -0.000003249 0.002904464 ------------------------------------------------------------------- Cartesian Forces: Max 0.037748317 RMS 0.009764690 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005157 at pt 27 Maximum DWI gradient std dev = 0.005879271 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.22177 # 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 -1.835466 1.409495 -0.090746 2 6 0 -0.718033 0.712346 -0.650318 3 6 0 -0.718153 -0.712793 -0.649950 4 6 0 -1.835753 -1.409463 -0.090100 5 6 0 -2.901032 -0.712800 0.425479 6 6 0 -2.900879 0.713283 0.425170 7 1 0 -1.821801 2.498259 -0.084335 8 1 0 -1.822317 -2.498227 -0.083213 9 1 0 -3.758729 -1.234371 0.848290 10 1 0 -3.758451 1.235223 0.847779 11 6 0 0.522458 1.359350 -0.938328 12 1 0 1.063836 1.131806 -1.855605 13 1 0 0.626432 2.409820 -0.685471 14 6 0 0.522226 -1.360157 -0.937564 15 1 0 1.063759 -1.133174 -1.854878 16 16 0 1.720221 0.000033 0.299529 17 1 0 0.626053 -2.410484 -0.684081 18 8 0 1.383051 0.000714 1.696520 19 8 0 3.069531 -0.000153 -0.191101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431012 0.000000 3 C 2.462764 1.425139 0.000000 4 C 2.818959 2.462766 1.431017 0.000000 5 C 2.430238 2.820259 2.433415 1.373310 0.000000 6 C 1.373311 2.433411 2.820260 2.430236 1.426083 7 H 1.088869 2.174426 3.442211 3.907752 3.425719 8 H 3.907751 3.442212 2.174429 1.088868 2.147124 9 H 3.401582 3.909139 3.429558 2.146875 1.089243 10 H 2.146875 3.429553 3.909140 3.401581 2.169862 11 C 2.506136 1.428420 2.432294 3.734565 4.227772 12 H 3.405554 2.191740 2.834015 4.240599 4.932150 13 H 2.723103 2.165696 3.399983 4.582984 4.840244 14 C 3.734540 2.432287 1.428405 2.506131 3.741077 15 H 4.240618 2.834024 2.191753 3.405576 4.593072 16 S 3.844712 2.711952 2.712066 3.844924 4.677603 17 H 4.582943 3.399967 2.165689 2.723113 4.068610 18 O 3.941807 3.229339 3.229563 3.942247 4.525265 19 O 5.104526 3.881260 3.881360 5.104720 6.044474 6 7 8 9 10 6 C 0.000000 7 H 2.147125 0.000000 8 H 3.425718 4.996486 0.000000 9 H 2.169861 4.307437 2.492934 0.000000 10 H 1.089243 2.492932 4.307437 2.469595 0.000000 11 C 3.741091 2.742621 4.594571 5.314881 4.640234 12 H 4.593045 3.651232 4.964715 6.013900 5.529326 13 H 4.068621 2.522505 5.517971 5.904421 4.791423 14 C 4.227747 4.594544 2.742627 4.640224 5.314851 15 H 4.932178 4.964735 3.651246 5.529354 6.013932 16 S 4.677507 4.351368 4.351708 5.643030 5.642882 17 H 4.840207 5.517921 2.522549 4.791421 5.904376 18 O 4.525057 4.436244 4.436952 5.355637 5.355317 19 O 6.044384 5.493505 5.493832 7.016322 7.016179 11 12 13 14 15 11 C 0.000000 12 H 1.089157 0.000000 13 H 1.085465 1.787136 0.000000 14 C 2.719506 2.710355 3.779832 0.000000 15 H 2.710303 2.264981 3.756537 1.089148 0.000000 16 S 2.194235 2.521181 2.823769 2.194471 2.521223 17 H 3.779818 3.756587 4.820304 1.085459 1.787141 18 O 3.086898 3.741506 3.471332 3.087295 3.741668 19 O 2.982311 2.841605 3.467147 2.982546 2.841656 16 17 18 19 16 S 0.000000 17 H 2.824055 0.000000 18 O 1.437105 3.471914 0.000000 19 O 1.435742 3.467465 2.531270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0977651 0.7112562 0.6628710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3540318510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000016 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115315848998E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.31D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.86D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.57D-06 Max=9.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=4.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.88D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 0.003201074 -0.001029451 -0.004323891 2 6 -0.005322849 -0.003340187 0.006001404 3 6 -0.005322101 0.003345249 0.005999524 4 6 0.003203443 0.001027364 -0.004322446 5 6 -0.001879545 0.003941235 -0.000344807 6 6 -0.001881128 -0.003940935 -0.000343461 7 1 0.000119940 -0.000112888 -0.000077990 8 1 0.000120313 0.000112888 -0.000077611 9 1 0.000157471 -0.000102409 0.000057486 10 1 0.000157407 0.000102353 0.000057350 11 6 0.026752735 -0.018274436 0.023744839 12 1 -0.002151408 0.001461790 -0.001315565 13 1 0.001741747 -0.001471247 0.002271367 14 6 0.026757140 0.018288748 0.023735404 15 1 -0.002152021 -0.001462138 -0.001315885 16 16 -0.040059884 -0.000003118 -0.043882543 17 1 0.001743088 0.001473196 0.002271721 18 8 0.001628334 -0.000012408 -0.011249429 19 8 -0.006813755 -0.000003606 0.003114531 ------------------------------------------------------------------- Cartesian Forces: Max 0.043882543 RMS 0.011262680 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004666401 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 1.46615 # 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 -1.833877 1.409018 -0.092948 2 6 0 -0.720556 0.710831 -0.647189 3 6 0 -0.720676 -0.711276 -0.646823 4 6 0 -1.834162 -1.408987 -0.092301 5 6 0 -2.901986 -0.710836 0.425267 6 6 0 -2.901833 0.711319 0.424960 7 1 0 -1.821151 2.497643 -0.084795 8 1 0 -1.821664 -2.497610 -0.083670 9 1 0 -3.757776 -1.235007 0.848641 10 1 0 -3.757498 1.235858 0.848130 11 6 0 0.535947 1.350026 -0.926120 12 1 0 1.051637 1.140459 -1.863523 13 1 0 0.637110 2.400901 -0.671569 14 6 0 0.535718 -1.350826 -0.925360 15 1 0 1.051556 -1.141829 -1.862797 16 16 0 1.712572 0.000032 0.291108 17 1 0 0.636740 -2.401554 -0.670177 18 8 0 1.383612 0.000710 1.692083 19 8 0 3.066838 -0.000155 -0.189961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426230 0.000000 3 C 2.457975 1.422107 0.000000 4 C 2.818005 2.457976 1.426235 0.000000 5 C 2.429647 2.816014 2.430533 1.376786 0.000000 6 C 1.376787 2.430530 2.816015 2.429645 1.422155 7 H 1.088730 2.172624 3.438617 3.906659 3.423843 8 H 3.906658 3.438618 2.172627 1.088730 2.149111 9 H 3.402770 3.904932 3.425592 2.148472 1.089209 10 H 2.148471 3.425587 3.904933 3.402769 2.168024 11 C 2.512712 1.437071 2.430242 3.731598 4.229986 12 H 3.396064 2.191966 2.837318 4.238483 4.929197 13 H 2.724778 2.167992 3.395562 4.577989 4.838508 14 C 3.731571 2.430233 1.437056 2.512708 3.748545 15 H 4.238503 2.837329 2.191980 3.396086 4.588190 16 S 3.835367 2.702915 2.703029 3.835578 4.670919 17 H 4.577947 3.395545 2.167985 2.724791 4.071991 18 O 3.939784 3.225522 3.225744 3.940221 4.525204 19 O 5.100214 3.880581 3.880679 5.100406 6.042386 6 7 8 9 10 6 C 0.000000 7 H 2.149111 0.000000 8 H 3.423842 4.995254 0.000000 9 H 2.168024 4.307493 2.492368 0.000000 10 H 1.089209 2.492366 4.307492 2.470865 0.000000 11 C 3.748559 2.753319 4.590464 5.316787 4.647006 12 H 4.588163 3.641254 4.965812 6.010750 5.521770 13 H 4.072000 2.529172 5.512405 5.903041 4.793682 14 C 4.229960 4.590435 2.753327 4.646997 5.316757 15 H 4.929227 4.965833 3.641268 5.521798 6.010784 16 S 4.670823 4.343566 4.343905 5.635679 5.635531 17 H 4.838471 5.512353 2.529223 4.793684 5.902995 18 O 4.524998 4.434239 4.434941 5.354648 5.354331 19 O 6.042297 5.490217 5.490541 7.012767 7.012625 11 12 13 14 15 11 C 0.000000 12 H 1.090220 0.000000 13 H 1.085987 1.783620 0.000000 14 C 2.700852 2.711609 3.761668 0.000000 15 H 2.711560 2.282288 3.760549 1.090210 0.000000 16 S 2.165311 2.525835 2.801346 2.165548 2.525885 17 H 3.761651 3.760595 4.802456 1.085981 1.783627 18 O 3.064991 3.748542 3.450367 3.065384 3.748710 19 O 2.961473 2.857069 3.449723 2.961704 2.857125 16 17 18 19 16 S 0.000000 17 H 2.801624 0.000000 18 O 1.439078 3.450936 0.000000 19 O 1.437171 3.450029 2.524943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1136756 0.7129843 0.6641991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6416046185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000001 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.169581574468E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.01D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.10D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.97D-08 Max=7.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.94D-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 0.003235046 -0.000909178 -0.004685698 2 6 -0.004728988 -0.002595450 0.006818298 3 6 -0.004728418 0.002600986 0.006816701 4 6 0.003237582 0.000907037 -0.004684319 5 6 -0.002022458 0.004040041 -0.000549334 6 6 -0.002024154 -0.004039813 -0.000547986 7 1 0.000108667 -0.000101455 -0.000082184 8 1 0.000109076 0.000101453 -0.000081780 9 1 0.000172019 -0.000118551 0.000063784 10 1 0.000171922 0.000118493 0.000063620 11 6 0.028601320 -0.020206896 0.026246834 12 1 -0.002183282 0.001575381 -0.001101173 13 1 0.001960133 -0.001626465 0.002531105 14 6 0.028607334 0.020224084 0.026237406 15 1 -0.002184049 -0.001575677 -0.001101483 16 16 -0.043710961 -0.000004981 -0.048451586 17 1 0.001961646 0.001628690 0.002531521 18 8 0.001419331 -0.000013767 -0.013152719 19 8 -0.008001769 -0.000003931 0.003128994 ------------------------------------------------------------------- Cartesian Forces: Max 0.048451586 RMS 0.012311788 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004971 at pt 29 Maximum DWI gradient std dev = 0.003772281 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.71052 # 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 -1.832414 1.408644 -0.095128 2 6 0 -0.722548 0.709790 -0.643925 3 6 0 -0.722667 -0.710232 -0.643559 4 6 0 -1.832698 -1.408614 -0.094481 5 6 0 -2.902921 -0.709007 0.424965 6 6 0 -2.902769 0.709490 0.424658 7 1 0 -1.820621 2.497147 -0.085256 8 1 0 -1.821132 -2.497114 -0.084129 9 1 0 -3.756827 -1.235676 0.848982 10 1 0 -3.756550 1.236527 0.848470 11 6 0 0.549170 1.340563 -0.913721 12 1 0 1.040334 1.149018 -1.869392 13 1 0 0.648177 2.391823 -0.657270 14 6 0 0.548943 -1.341354 -0.912965 15 1 0 1.040249 -1.150390 -1.868669 16 16 0 1.704903 0.000031 0.282557 17 1 0 0.647815 -2.392463 -0.655875 18 8 0 1.384041 0.000705 1.687309 19 8 0 3.063935 -0.000156 -0.188917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421751 0.000000 3 C 2.453966 1.420022 0.000000 4 C 2.817258 2.453967 1.421756 0.000000 5 C 2.429183 2.812390 2.428014 1.380092 0.000000 6 C 1.380092 2.428010 2.812391 2.429182 1.418497 7 H 1.088612 2.170834 3.435765 3.905790 3.422151 8 H 3.905790 3.435766 2.170837 1.088611 2.150993 9 H 3.403989 3.901340 3.421972 2.149954 1.089186 10 H 2.149954 3.421968 3.901341 3.403988 2.166366 11 C 2.519259 1.444967 2.428233 3.728595 4.231991 12 H 3.386458 2.191448 2.840361 4.236284 4.926012 13 H 2.726898 2.169862 3.391481 4.573269 4.837011 14 C 3.728566 2.428222 1.444953 2.519256 3.755701 15 H 4.236306 2.840372 2.191462 3.386479 4.583030 16 S 3.826153 2.693445 2.693560 3.826364 4.664232 17 H 4.573225 3.391461 2.169856 2.726915 4.075533 18 O 3.937634 3.221051 3.221272 3.938066 4.524959 19 O 5.095855 3.879240 3.879338 5.096045 6.040090 6 7 8 9 10 6 C 0.000000 7 H 2.150994 0.000000 8 H 3.422151 4.994261 0.000000 9 H 2.166365 4.307628 2.491754 0.000000 10 H 1.089186 2.491752 4.307628 2.472203 0.000000 11 C 3.755715 2.764046 4.586318 5.318434 4.653532 12 H 4.583002 3.631206 4.966833 6.007418 5.514030 13 H 4.075540 2.536386 5.507058 5.901830 4.796204 14 C 4.231964 4.586287 2.764057 4.653524 5.318401 15 H 4.926042 4.966856 3.631218 5.514058 6.007453 16 S 4.664137 4.335919 4.336257 5.628349 5.628201 17 H 4.836973 5.507002 2.536443 4.796209 5.901784 18 O 4.524755 4.432163 4.432858 5.353500 5.353185 19 O 6.040002 5.486907 5.487227 7.009032 7.008892 11 12 13 14 15 11 C 0.000000 12 H 1.091439 0.000000 13 H 1.086608 1.779773 0.000000 14 C 2.681916 2.712594 3.743239 0.000000 15 H 2.712550 2.299408 3.764104 1.091429 0.000000 16 S 2.136311 2.528381 2.778599 2.136546 2.528440 17 H 3.743220 3.764144 4.784286 1.086601 1.779780 18 O 3.042628 3.753249 3.428701 3.043014 3.753423 19 O 2.940563 2.870463 3.431735 2.940789 2.870524 16 17 18 19 16 S 0.000000 17 H 2.778870 0.000000 18 O 1.440930 3.429256 0.000000 19 O 1.438490 3.432028 2.518385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1299624 0.7147840 0.6655335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9424774009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000025 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.227459424406E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.92D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.69D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=6.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.11D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.03D-08 Max=8.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.78D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003105454 -0.000709646 -0.004842966 2 6 -0.003766278 -0.001790318 0.007471562 3 6 -0.003765765 0.001796189 0.007470362 4 6 0.003108122 0.000707571 -0.004841635 5 6 -0.002062723 0.003907721 -0.000799156 6 6 -0.002064494 -0.003907614 -0.000797895 7 1 0.000089480 -0.000082327 -0.000089200 8 1 0.000089919 0.000082334 -0.000088778 9 1 0.000177580 -0.000129404 0.000061503 10 1 0.000177459 0.000129336 0.000061315 11 6 0.029321076 -0.021398883 0.027945576 12 1 -0.002082575 0.001617000 -0.000787317 13 1 0.002128488 -0.001730569 0.002738187 14 6 0.029328756 0.021418829 0.027936828 15 1 -0.002083448 -0.001617199 -0.000787543 16 16 -0.045892835 -0.000006904 -0.051537761 17 1 0.002130139 0.001733044 0.002738657 18 8 0.001069284 -0.000014916 -0.014817276 19 8 -0.009007640 -0.000004243 0.002965536 ------------------------------------------------------------------- Cartesian Forces: Max 0.051537761 RMS 0.012957588 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004338 at pt 67 Maximum DWI gradient std dev = 0.003154298 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.95489 # 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 -1.831080 1.408381 -0.097271 2 6 0 -0.723997 0.709134 -0.640508 3 6 0 -0.724116 -0.709574 -0.640142 4 6 0 -1.831363 -1.408352 -0.096623 5 6 0 -2.903825 -0.707334 0.424554 6 6 0 -2.903674 0.707817 0.424247 7 1 0 -1.820218 2.496777 -0.085750 8 1 0 -1.820727 -2.496744 -0.084622 9 1 0 -3.755900 -1.236367 0.849277 10 1 0 -3.755624 1.237217 0.848764 11 6 0 0.562085 1.331023 -0.901129 12 1 0 1.030135 1.157404 -1.873211 13 1 0 0.659637 2.382610 -0.642472 14 6 0 0.561862 -1.331805 -0.900377 15 1 0 1.030045 -1.158777 -1.872489 16 16 0 1.697225 0.000030 0.273879 17 1 0 0.659284 -2.383237 -0.641074 18 8 0 1.384322 0.000700 1.682179 19 8 0 3.060824 -0.000157 -0.187986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417634 0.000000 3 C 2.450676 1.418709 0.000000 4 C 2.816733 2.450677 1.417638 0.000000 5 C 2.428854 2.809340 2.425843 1.383194 0.000000 6 C 1.383195 2.425839 2.809341 2.428854 1.415151 7 H 1.088511 2.169130 3.433581 3.905160 3.420664 8 H 3.905160 3.433582 2.169132 1.088511 2.152754 9 H 3.405228 3.898316 3.418712 2.151313 1.089173 10 H 2.151313 3.418707 3.898317 3.405227 2.164901 11 C 2.525749 1.452128 2.426204 3.725587 4.233777 12 H 3.376907 2.190316 2.843143 4.234092 4.922704 13 H 2.729476 2.171398 3.387681 4.568854 4.835758 14 C 3.725556 2.426190 1.452113 2.525748 3.762498 15 H 4.234116 2.843156 2.190330 3.376928 4.577722 16 S 3.817085 2.683514 2.683629 3.817295 4.657545 17 H 4.568807 3.387658 2.171392 2.729496 4.079211 18 O 3.935330 3.215861 3.216081 3.935758 4.524504 19 O 5.091457 3.877208 3.877304 5.091645 6.037578 6 7 8 9 10 6 C 0.000000 7 H 2.152754 0.000000 8 H 3.420663 4.993522 0.000000 9 H 2.164900 4.307842 2.491107 0.000000 10 H 1.089173 2.491105 4.307842 2.473584 0.000000 11 C 3.762511 2.774742 4.582170 5.319813 4.659778 12 H 4.577695 3.621249 4.967823 6.004016 5.506269 13 H 4.079216 2.544141 5.501954 5.900786 4.798983 14 C 4.233749 4.582135 2.774756 4.659771 5.319779 15 H 4.922735 4.967848 3.621260 5.506297 6.004051 16 S 4.657450 4.328451 4.328786 5.621061 5.620915 17 H 4.835721 5.501895 2.544205 4.798990 5.900738 18 O 4.524303 4.430017 4.430705 5.352190 5.351878 19 O 6.037491 5.483585 5.483901 7.005131 7.004991 11 12 13 14 15 11 C 0.000000 12 H 1.092775 0.000000 13 H 1.087316 1.775702 0.000000 14 C 2.662828 2.713272 3.724641 0.000000 15 H 2.713233 2.316182 3.767170 1.092765 0.000000 16 S 2.107304 2.528739 2.755535 2.107536 2.528805 17 H 3.724621 3.767205 4.765847 1.087308 1.775710 18 O 3.019821 3.755558 3.406269 3.020200 3.755737 19 O 2.919642 2.881602 3.413186 2.919863 2.881668 16 17 18 19 16 S 0.000000 17 H 2.755797 0.000000 18 O 1.442643 3.406808 0.000000 19 O 1.439695 3.413466 2.511609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1466321 0.7166598 0.6668740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2570387348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000053 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.287229127858E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.38D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=8.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878114 -0.000465260 -0.004837393 2 6 -0.002620487 -0.001064592 0.007995685 3 6 -0.002619886 0.001070732 0.007994938 4 6 0.002880906 0.000463348 -0.004836086 5 6 -0.002019371 0.003616496 -0.001081927 6 6 -0.002021182 -0.003616559 -0.001080807 7 1 0.000066189 -0.000058953 -0.000100155 8 1 0.000066652 0.000058966 -0.000099723 9 1 0.000175321 -0.000134642 0.000050453 10 1 0.000175176 0.000134561 0.000050250 11 6 0.029143010 -0.021879484 0.028925717 12 1 -0.001884614 0.001606552 -0.000430275 13 1 0.002242518 -0.001783978 0.002895162 14 6 0.029152330 0.021901984 0.028918237 15 1 -0.001885525 -0.001606608 -0.000430356 16 16 -0.046774892 -0.000008836 -0.053267135 17 1 0.002244274 0.001786673 0.002895692 18 8 0.000603877 -0.000015855 -0.016203594 19 8 -0.009802410 -0.000004545 0.002641317 ------------------------------------------------------------------- Cartesian Forces: Max 0.053267135 RMS 0.013253345 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003748 at pt 67 Maximum DWI gradient std dev = 0.002657623 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 2.19926 # 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 -1.829870 1.408232 -0.099366 2 6 0 -0.724914 0.708780 -0.636911 3 6 0 -0.725032 -0.709217 -0.636546 4 6 0 -1.830151 -1.408203 -0.098717 5 6 0 -2.904688 -0.705826 0.424017 6 6 0 -2.904538 0.706310 0.423711 7 1 0 -1.819941 2.496535 -0.086310 8 1 0 -1.820447 -2.496502 -0.085179 9 1 0 -3.755009 -1.237065 0.849490 10 1 0 -3.754733 1.237915 0.848976 11 6 0 0.574666 1.321485 -0.888347 12 1 0 1.021176 1.165602 -1.875052 13 1 0 0.671462 2.373309 -0.627091 14 6 0 0.574447 -1.322257 -0.887598 15 1 0 1.021082 -1.166975 -1.874330 16 16 0 1.689553 0.000028 0.265083 17 1 0 0.671118 -2.373921 -0.625691 18 8 0 1.384432 0.000694 1.676681 19 8 0 3.057512 -0.000159 -0.187193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413901 0.000000 3 C 2.448023 1.417998 0.000000 4 C 2.816435 2.448024 1.413906 0.000000 5 C 2.428663 2.806795 2.423985 1.386078 0.000000 6 C 1.386079 2.423981 2.806796 2.428662 1.412136 7 H 1.088427 2.167560 3.431972 3.904772 3.419390 8 H 3.904771 3.431973 2.167562 1.088426 2.154386 9 H 3.406477 3.895791 3.415800 2.152548 1.089169 10 H 2.152547 3.415795 3.895791 3.406477 2.163631 11 C 2.532155 1.458607 2.424123 3.722615 4.235351 12 H 3.367550 2.188723 2.845714 4.232010 4.919387 13 H 2.732495 2.172698 3.384117 4.564765 4.834744 14 C 3.722582 2.424107 1.458593 2.532156 3.768913 15 H 4.232034 2.845727 2.188736 3.367569 4.572387 16 S 3.808175 2.673120 2.673235 3.808383 4.650865 17 H 4.564716 3.384092 2.172692 2.732519 4.082991 18 O 3.932841 3.209896 3.210114 3.933265 4.523813 19 O 5.087020 3.874478 3.874573 5.087206 6.034846 6 7 8 9 10 6 C 0.000000 7 H 2.154386 0.000000 8 H 3.419389 4.993038 0.000000 9 H 2.163630 4.308130 2.490445 0.000000 10 H 1.089169 2.490443 4.308130 2.474981 0.000000 11 C 3.768925 2.785345 4.578065 5.320935 4.665723 12 H 4.572361 3.611499 4.968851 6.000657 5.498624 13 H 4.082994 2.552394 5.497121 5.899893 4.801989 14 C 4.235322 4.578027 2.785364 4.665718 5.320900 15 H 4.919418 4.968876 3.611508 5.498650 6.000692 16 S 4.650770 4.321177 4.321510 5.613839 5.613693 17 H 4.834705 5.497058 2.552465 4.802000 5.899844 18 O 4.523614 4.427794 4.428475 5.350714 5.350404 19 O 6.034760 5.480256 5.480568 7.001078 7.000940 11 12 13 14 15 11 C 0.000000 12 H 1.094192 0.000000 13 H 1.088098 1.771513 0.000000 14 C 2.643742 2.713683 3.706006 0.000000 15 H 2.713648 2.332577 3.769807 1.094182 0.000000 16 S 2.078370 2.526948 2.732205 2.078598 2.527021 17 H 3.705984 3.769836 4.747230 1.088089 1.771522 18 O 2.996595 3.755499 3.383045 2.996965 3.755683 19 O 2.898773 2.890420 3.394126 2.898986 2.890490 16 17 18 19 16 S 0.000000 17 H 2.732457 0.000000 18 O 1.444199 3.383568 0.000000 19 O 1.440786 3.394392 2.504641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1636756 0.7186143 0.6682187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5851239171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000084 0.000000 0.000278 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347442772599E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.98D-04 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=9.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.53D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.37D-08 Max=4.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.63D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002605187 -0.000205565 -0.004707709 2 6 -0.001429671 -0.000481154 0.008418098 3 6 -0.001428852 0.000487534 0.008417836 4 6 0.002608124 0.000203864 -0.004706418 5 6 -0.001910938 0.003228978 -0.001386514 6 6 -0.001912794 -0.003229234 -0.001385558 7 1 0.000041942 -0.000034133 -0.000115465 8 1 0.000042427 0.000034162 -0.000115029 9 1 0.000166569 -0.000134447 0.000030837 10 1 0.000166409 0.000134343 0.000030621 11 6 0.028259805 -0.021691041 0.029264298 12 1 -0.001624509 0.001563892 -0.000072464 13 1 0.002300392 -0.001788551 0.003005010 14 6 0.028270657 0.021715818 0.029258600 15 1 -0.001625384 -0.001563782 -0.000072340 16 16 -0.046509018 -0.000010664 -0.053758571 17 1 0.002302218 0.001791435 0.003005597 18 8 0.000046308 -0.000016599 -0.017282701 19 8 -0.010368872 -0.000004857 0.002171871 ------------------------------------------------------------------- Cartesian Forces: Max 0.053758571 RMS 0.013244020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003270 at pt 67 Maximum DWI gradient std dev = 0.002274530 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 2.44364 # 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 -1.828770 1.408195 -0.101408 2 6 0 -0.725316 0.708652 -0.633100 3 6 0 -0.725435 -0.709086 -0.632734 4 6 0 -1.829050 -1.408167 -0.100759 5 6 0 -2.905503 -0.704484 0.423334 6 6 0 -2.905353 0.704967 0.423028 7 1 0 -1.819784 2.496419 -0.086970 8 1 0 -1.820288 -2.496386 -0.085836 9 1 0 -3.754166 -1.237759 0.849581 10 1 0 -3.753892 1.238609 0.849066 11 6 0 0.586896 1.312038 -0.875377 12 1 0 1.013530 1.173654 -1.875029 13 1 0 0.683602 2.363977 -0.611046 14 6 0 0.586682 -1.312798 -0.874630 15 1 0 1.013432 -1.175026 -1.874306 16 16 0 1.681909 0.000026 0.256181 17 1 0 0.683268 -2.364574 -0.609642 18 8 0 1.384345 0.000689 1.670804 19 8 0 3.054006 -0.000161 -0.186568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410555 0.000000 3 C 2.445921 1.417737 0.000000 4 C 2.816362 2.445922 1.410560 0.000000 5 C 2.428604 2.804678 2.422395 1.388739 0.000000 6 C 1.388739 2.422392 2.804679 2.428604 1.409451 7 H 1.088357 2.166156 3.430848 3.904621 3.418329 8 H 3.904621 3.430849 2.166158 1.088356 2.155889 9 H 3.407727 3.893686 3.413205 2.153662 1.089174 10 H 2.153661 3.413201 3.893687 3.407727 2.162549 11 C 2.538447 1.464470 2.421988 3.719723 4.236727 12 H 3.358483 2.186824 2.848158 4.230141 4.916166 13 H 2.735920 2.173854 3.380765 4.561018 4.833949 14 C 3.719688 2.421970 1.464456 2.538451 3.774932 15 H 4.230166 2.848171 2.186837 3.358500 4.567123 16 S 3.799431 2.662274 2.662389 3.799637 4.644203 17 H 4.560967 3.380736 2.173848 2.735949 4.086834 18 O 3.930129 3.203101 3.203317 3.930549 4.522858 19 O 5.082540 3.871057 3.871151 5.082723 6.031898 6 7 8 9 10 6 C 0.000000 7 H 2.155889 0.000000 8 H 3.418328 4.992805 0.000000 9 H 2.162549 4.308485 2.489786 0.000000 10 H 1.089173 2.489783 4.308486 2.476368 0.000000 11 C 3.774943 2.795791 4.574057 5.321820 4.671352 12 H 4.567098 3.602018 4.970002 5.997445 5.491195 13 H 4.086835 2.561081 5.492580 5.899129 4.805177 14 C 4.236697 4.574016 2.795815 4.671349 5.321784 15 H 4.916197 4.970029 3.602025 5.491219 5.997479 16 S 4.644109 4.314114 4.314445 5.606706 5.606561 17 H 4.833911 5.492514 2.561160 4.805192 5.899079 18 O 4.522661 4.425481 4.426154 5.349062 5.348754 19 O 6.031813 5.476920 5.477228 6.996889 6.996753 11 12 13 14 15 11 C 0.000000 12 H 1.095660 0.000000 13 H 1.088944 1.767307 0.000000 14 C 2.624837 2.713934 3.687485 0.000000 15 H 2.713905 2.348679 3.772155 1.095650 0.000000 16 S 2.049599 2.523130 2.708683 2.049821 2.523209 17 H 3.687462 3.772178 4.728551 1.088935 1.767316 18 O 2.972979 3.753169 3.359020 2.973340 3.753356 19 O 2.878012 2.896943 3.374632 2.878217 2.897017 16 17 18 19 16 S 0.000000 17 H 2.708924 0.000000 18 O 1.445580 3.359525 0.000000 19 O 1.441761 3.374883 2.497518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810723 0.7206495 0.6695651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9262310094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000114 0.000000 0.000328 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.406860592918E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.55D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.46D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.51D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.79D-09 Max=7.17D-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 0.002323089 0.000046692 -0.004484994 2 6 -0.000286093 -0.000052245 0.008755858 3 6 -0.000284937 0.000058888 0.008756095 4 6 0.002326197 -0.000048127 -0.004483704 5 6 -0.001753799 0.002793820 -0.001703265 6 6 -0.001755694 -0.002794303 -0.001702486 7 1 0.000019015 -0.000009959 -0.000134990 8 1 0.000019519 0.000009995 -0.000134558 9 1 0.000152527 -0.000129308 0.000002972 10 1 0.000152345 0.000129181 0.000002761 11 6 0.026816465 -0.020878485 0.029022478 12 1 -0.001333289 0.001506259 0.000257064 13 1 0.002302059 -0.001746942 0.003070641 14 6 0.026828702 0.020905189 0.029018994 15 1 -0.001334057 -0.001505957 0.000257428 16 16 -0.045217268 -0.000012371 -0.053111779 17 1 0.002303923 0.001749976 0.003071293 18 8 -0.000582178 -0.000017135 -0.018031468 19 8 -0.010696525 -0.000005167 0.001571660 ------------------------------------------------------------------- Cartesian Forces: Max 0.053111779 RMS 0.012964256 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= -0.0000555737 Current lowest Hessian eigenvalue = 0.0004053668 Pt 11 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002914 at pt 67 Maximum DWI gradient std dev = 0.001987225 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 2.68801 # 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 -1.827761 1.408268 -0.103399 2 6 0 -0.725226 0.708686 -0.629028 3 6 0 -0.725344 -0.709117 -0.628662 4 6 0 -1.828040 -1.408240 -0.102749 5 6 0 -2.906264 -0.703302 0.422483 6 6 0 -2.906115 0.703785 0.422177 7 1 0 -1.819739 2.496424 -0.087768 8 1 0 -1.820240 -2.496391 -0.086632 9 1 0 -3.753384 -1.238436 0.849501 10 1 0 -3.753111 1.239285 0.848985 11 6 0 0.598758 1.302784 -0.862219 12 1 0 1.007219 1.181658 -1.873273 13 1 0 0.695998 2.354684 -0.594235 14 6 0 0.598550 -1.303532 -0.861473 15 1 0 1.007117 -1.183028 -1.872548 16 16 0 1.674317 0.000024 0.247191 17 1 0 0.695674 -2.355264 -0.592827 18 8 0 1.384030 0.000683 1.664537 19 8 0 3.050314 -0.000162 -0.186148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407581 0.000000 3 C 2.444288 1.417804 0.000000 4 C 2.816508 2.444289 1.407585 0.000000 5 C 2.428671 2.802911 2.421022 1.391177 0.000000 6 C 1.391176 2.421019 2.802912 2.428671 1.407087 7 H 1.088299 2.164931 3.430126 3.904702 3.417475 8 H 3.904702 3.430127 2.164934 1.088298 2.157270 9 H 3.408971 3.891924 3.410890 2.154661 1.089186 10 H 2.154660 3.410886 3.891925 3.408971 2.161642 11 C 2.544588 1.469784 2.419823 3.716961 4.237925 12 H 3.349764 2.184769 2.850590 4.228596 4.913137 13 H 2.739705 2.174947 3.377614 4.557623 4.833350 14 C 3.716923 2.419801 1.469770 2.544595 3.780547 15 H 4.228621 2.850603 2.184780 3.349780 4.562001 16 S 3.790860 2.650994 2.651108 3.791065 4.637576 17 H 4.557569 3.377582 2.174942 2.739738 4.090695 18 O 3.927149 3.195414 3.195628 3.927564 4.521605 19 O 5.078006 3.866951 3.867044 5.078186 6.028735 6 7 8 9 10 6 C 0.000000 7 H 2.157270 0.000000 8 H 3.417475 4.992815 0.000000 9 H 2.161641 4.308902 2.489145 0.000000 10 H 1.089186 2.489143 4.308902 2.477721 0.000000 11 C 3.780556 2.806007 4.570210 5.322492 4.676645 12 H 4.561977 3.592817 4.971384 5.994472 5.484045 13 H 4.090694 2.570123 5.488355 5.898465 4.808489 14 C 4.237895 4.570165 2.806036 4.676644 5.322455 15 H 4.913167 4.971411 3.592821 5.484067 5.994506 16 S 4.637484 4.307278 4.307604 5.599688 5.599544 17 H 4.833311 5.488284 2.570209 4.808507 5.898414 18 O 4.521411 4.423057 4.423722 5.347217 5.346913 19 O 6.028652 5.473576 5.473879 6.992582 6.992447 11 12 13 14 15 11 C 0.000000 12 H 1.097153 0.000000 13 H 1.089846 1.763175 0.000000 14 C 2.606316 2.714207 3.669258 0.000000 15 H 2.714182 2.364686 3.774425 1.097142 0.000000 16 S 2.021089 2.517468 2.685057 2.021303 2.517551 17 H 3.669234 3.774443 4.709948 1.089836 1.763184 18 O 2.949003 3.748706 3.334181 2.949352 3.748894 19 O 2.857424 2.901263 3.354793 2.857618 2.901339 16 17 18 19 16 S 0.000000 17 H 2.685284 0.000000 18 O 1.446768 3.334668 0.000000 19 O 1.442619 3.355029 2.490289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1987913 0.7227677 0.6709095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2796236227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000144 0.000000 0.000376 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464394804789E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.18D-04 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.13D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.58D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.77D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.98D-09 Max=7.31D-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 0.002055220 0.000275293 -0.004192572 2 6 0.000752313 0.000236723 0.009016502 3 6 0.000753890 -0.000229782 0.009017253 4 6 0.002058551 -0.000276414 -0.004191271 5 6 -0.001562520 0.002346996 -0.002023562 6 6 -0.001564454 -0.002347736 -0.002022941 7 1 -0.000001177 0.000012181 -0.000158144 8 1 -0.000000653 -0.000012144 -0.000157722 9 1 0.000134125 -0.000119874 -0.000032814 10 1 0.000133919 0.000119719 -0.000033012 11 6 0.024918897 -0.019486480 0.028247074 12 1 -0.001036831 0.001447481 0.000539903 13 1 0.002248605 -0.001662219 0.003094509 14 6 0.024932330 0.019514692 0.028246137 15 1 -0.001037432 -0.001446975 0.000540529 16 16 -0.042995408 -0.000013877 -0.051410427 17 1 0.002250477 0.001665359 0.003095239 18 8 -0.001261269 -0.000017462 -0.018429597 19 8 -0.010778585 -0.000005481 0.000854915 ------------------------------------------------------------------- Cartesian Forces: Max 0.051410427 RMS 0.012440883 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002655 at pt 67 Maximum DWI gradient std dev = 0.001781607 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 2.93238 # 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 -1.826825 1.408447 -0.105338 2 6 0 -0.724660 0.708836 -0.624638 3 6 0 -0.724777 -0.709264 -0.624271 4 6 0 -1.827102 -1.408420 -0.104687 5 6 0 -2.906966 -0.702272 0.421433 6 6 0 -2.906818 0.702754 0.421128 7 1 0 -1.819797 2.496548 -0.088749 8 1 0 -1.820295 -2.496514 -0.087611 9 1 0 -3.752678 -1.239084 0.849189 10 1 0 -3.752406 1.239931 0.848672 11 6 0 0.610232 1.293845 -0.848870 12 1 0 1.002219 1.189776 -1.869917 13 1 0 0.708580 2.345507 -0.576527 14 6 0 0.610031 -1.294578 -0.848123 15 1 0 1.002114 -1.191142 -1.869188 16 16 0 1.666808 0.000021 0.238127 17 1 0 0.708267 -2.346068 -0.575115 18 8 0 1.383447 0.000677 1.657865 19 8 0 3.046445 -0.000164 -0.185985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404953 0.000000 3 C 2.443052 1.418101 0.000000 4 C 2.816867 2.443052 1.404958 0.000000 5 C 2.428853 2.801419 2.419813 1.393397 0.000000 6 C 1.393396 2.419809 2.801421 2.428853 1.405026 7 H 1.088250 2.163889 3.429735 3.905007 3.416822 8 H 3.905007 3.429736 2.163892 1.088250 2.158538 9 H 3.410198 3.890431 3.408809 2.155551 1.089207 10 H 2.155549 3.408804 3.890432 3.410198 2.160892 11 C 2.550533 1.474602 2.417672 3.714383 4.238966 12 H 3.341414 2.182690 2.853156 4.227495 4.910382 13 H 2.743789 2.176047 3.374673 4.554589 4.832913 14 C 3.714343 2.417647 1.474590 2.550544 3.785746 15 H 4.227520 2.853169 2.182699 3.341427 4.557066 16 S 3.782473 2.639300 2.639412 3.782676 4.631008 17 H 4.554532 3.374637 2.176042 2.743826 4.094519 18 O 3.923843 3.186758 3.186969 3.924254 4.520016 19 O 5.073406 3.862166 3.862257 5.073583 6.025364 6 7 8 9 10 6 C 0.000000 7 H 2.158538 0.000000 8 H 3.416822 4.993063 0.000000 9 H 2.160891 4.309374 2.488540 0.000000 10 H 1.089207 2.488538 4.309374 2.479015 0.000000 11 C 3.785753 2.815905 4.566596 5.322980 4.681577 12 H 4.557044 3.583851 4.973121 5.991823 5.477198 13 H 4.094515 2.579424 5.484470 5.897862 4.811848 14 C 4.238935 4.566547 2.815940 4.681579 5.322942 15 H 4.910412 4.973149 3.583854 5.477219 5.991856 16 S 4.630916 4.300687 4.301010 5.592818 5.592676 17 H 4.832873 5.484395 2.579519 4.811869 5.897810 18 O 4.519824 4.420498 4.421155 5.345161 5.344860 19 O 6.025282 5.470223 5.470520 6.988174 6.988041 11 12 13 14 15 11 C 0.000000 12 H 1.098645 0.000000 13 H 1.090796 1.759204 0.000000 14 C 2.588423 2.714753 3.651533 0.000000 15 H 2.714734 2.380918 3.776907 1.098636 0.000000 16 S 1.992961 2.510188 2.661422 1.993165 2.510272 17 H 3.651509 3.776919 4.691576 1.090787 1.759212 18 O 2.924699 3.742264 3.308501 2.925036 3.742452 19 O 2.837077 2.903523 3.334713 2.837260 2.903599 16 17 18 19 16 S 0.000000 17 H 2.661635 0.000000 18 O 1.447740 3.308969 0.000000 19 O 1.443353 3.334931 2.483011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2167895 0.7249726 0.6722469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6443276047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000171 0.000000 0.000422 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.519073305239E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.87D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.91D-05 Max=6.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.33D-05 Max=1.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.81D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.78D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.48D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=7.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001815163 0.000469625 -0.003847204 2 6 0.001650746 0.000411540 0.009199676 3 6 0.001652811 -0.000404260 0.009200959 4 6 0.001818777 -0.000470403 -0.003845869 5 6 -0.001350570 0.001914313 -0.002339388 6 6 -0.001352553 -0.001915326 -0.002338896 7 1 -0.000017908 0.000031209 -0.000183948 8 1 -0.000017360 -0.000031171 -0.000183539 9 1 0.000111880 -0.000106939 -0.000076117 10 1 0.000111651 0.000106749 -0.000076292 11 6 0.022646421 -0.017561507 0.026975709 12 1 -0.000755997 0.001397934 0.000765442 13 1 0.002141723 -0.001537798 0.003078292 14 6 0.022660794 0.017590713 0.026977545 15 1 -0.000756393 -0.001397228 0.000766339 16 16 -0.039922436 -0.000015076 -0.048730369 17 1 0.002143569 0.001541003 0.003079101 18 8 -0.001970299 -0.000017583 -0.018457851 19 8 -0.010610018 -0.000005795 0.000036408 ------------------------------------------------------------------- Cartesian Forces: Max 0.048730369 RMS 0.011696577 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002473 at pt 29 Maximum DWI gradient std dev = 0.001649901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 3.17675 # 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 -1.825937 1.408730 -0.107228 2 6 0 -0.723625 0.709067 -0.619853 3 6 0 -0.723741 -0.709490 -0.619486 4 6 0 -1.826212 -1.408703 -0.106577 5 6 0 -2.907608 -0.701383 0.420146 6 6 0 -2.907461 0.701866 0.419841 7 1 0 -1.819951 2.496787 -0.089965 8 1 0 -1.820445 -2.496753 -0.088825 9 1 0 -3.752068 -1.239690 0.848565 10 1 0 -3.751797 1.240537 0.848047 11 6 0 0.621288 1.285370 -0.835324 12 1 0 0.998471 1.198237 -1.865078 13 1 0 0.721263 2.336541 -0.557747 14 6 0 0.621095 -1.286088 -0.834576 15 1 0 0.998365 -1.199599 -1.864342 16 16 0 1.659423 0.000018 0.229008 17 1 0 0.720961 -2.337082 -0.556329 18 8 0 1.382544 0.000670 1.650768 19 8 0 3.042407 -0.000167 -0.186145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402642 0.000000 3 C 2.442151 1.418557 0.000000 4 C 2.817433 2.442150 1.402646 0.000000 5 C 2.429138 2.800134 2.418714 1.395405 0.000000 6 C 1.395405 2.418710 2.800136 2.429139 1.403249 7 H 1.088210 2.163020 3.429618 3.905530 3.416358 8 H 3.905530 3.429619 2.163023 1.088210 2.159705 9 H 3.411400 3.889135 3.406913 2.156336 1.089234 10 H 2.156334 3.406907 3.889137 3.411401 2.160280 11 C 2.556218 1.478968 2.415607 3.712056 4.239871 12 H 3.333410 2.180708 2.856035 4.226973 4.907979 13 H 2.748095 2.177207 3.371966 4.551926 4.832594 14 C 3.712013 2.415579 1.478957 2.556233 3.790508 15 H 4.226998 2.856048 2.180716 3.333421 4.552333 16 S 3.774289 2.627211 2.627321 3.774489 4.624529 17 H 4.551867 3.371927 2.177202 2.748137 4.098235 18 O 3.920144 3.177027 3.177234 3.920549 4.518043 19 O 5.068726 3.856697 3.856786 5.068901 6.021791 6 7 8 9 10 6 C 0.000000 7 H 2.159705 0.000000 8 H 3.416358 4.993540 0.000000 9 H 2.160279 4.309893 2.487986 0.000000 10 H 1.089234 2.487984 4.309893 2.480227 0.000000 11 C 3.790513 2.825374 4.563307 5.323313 4.686110 12 H 4.552312 3.575018 4.975371 5.989572 5.470638 13 H 4.098229 2.588873 5.480957 5.897274 4.815158 14 C 4.239839 4.563254 2.825416 4.686115 5.323273 15 H 4.908008 4.975398 3.575019 5.470657 5.989604 16 S 4.624439 4.294373 4.294691 5.586141 5.586000 17 H 4.832553 5.480878 2.588977 4.815184 5.897220 18 O 4.517853 4.417773 4.418421 5.342870 5.342573 19 O 6.021711 5.466859 5.467151 6.983691 6.983560 11 12 13 14 15 11 C 0.000000 12 H 1.100114 0.000000 13 H 1.091790 1.755475 0.000000 14 C 2.571458 2.715919 3.634571 0.000000 15 H 2.715904 2.397837 3.779982 1.100105 0.000000 16 S 1.965364 2.501556 2.637890 1.965555 2.501639 17 H 3.634547 3.779989 4.673623 1.091780 1.755482 18 O 2.900107 3.734013 3.281939 2.900429 3.734199 19 O 2.817065 2.903904 3.314513 2.817234 2.903979 16 17 18 19 16 S 0.000000 17 H 2.638088 0.000000 18 O 1.448470 3.282386 0.000000 19 O 1.443952 3.314713 2.475762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2350056 0.7272689 0.6735699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0190180008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000196 0.000000 0.000466 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570026416936E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.60D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.31D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.53D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.09D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609052 0.000622997 -0.003460472 2 6 0.002388783 0.000500155 0.009298284 3 6 0.002391356 -0.000492502 0.009300122 4 6 0.001613006 -0.000623423 -0.003459096 5 6 -0.001131181 0.001513634 -0.002642683 6 6 -0.001133257 -0.001514928 -0.002642280 7 1 -0.000030965 0.000046550 -0.000211034 8 1 -0.000030390 -0.000046503 -0.000210643 9 1 0.000086049 -0.000091311 -0.000126565 10 1 0.000085802 0.000091076 -0.000126711 11 6 0.020064297 -0.015157709 0.025243672 12 1 -0.000507195 0.001364587 0.000928652 13 1 0.001983523 -0.001377684 0.003022650 14 6 0.020079254 0.015187283 0.025248356 15 1 -0.000507361 -0.001363701 0.000929820 16 16 -0.036072733 -0.000015813 -0.045150698 17 1 0.001985307 0.001380899 0.003023530 18 8 -0.002686592 -0.000017494 -0.018097403 19 8 -0.010186754 -0.000006114 -0.000867500 ------------------------------------------------------------------- Cartesian Forces: Max 0.045150698 RMS 0.010753980 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002318 at pt 29 Maximum DWI gradient std dev = 0.001592941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 3.42111 # 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 -1.825071 1.409115 -0.109071 2 6 0 -0.722117 0.709352 -0.614579 3 6 0 -0.722231 -0.709772 -0.614211 4 6 0 -1.825344 -1.409088 -0.108419 5 6 0 -2.908189 -0.700625 0.418568 6 6 0 -2.908043 0.701106 0.418264 7 1 0 -1.820195 2.497138 -0.091481 8 1 0 -1.820685 -2.497104 -0.090338 9 1 0 -3.751586 -1.240243 0.847517 10 1 0 -3.751316 1.241087 0.846997 11 6 0 0.631875 1.277556 -0.821575 12 1 0 0.995881 1.207364 -1.858853 13 1 0 0.733935 2.327906 -0.537664 14 6 0 0.631690 -1.278258 -0.820824 15 1 0 0.995775 -1.208720 -1.858109 16 16 0 1.652219 0.000015 0.219858 17 1 0 0.733645 -2.328426 -0.536241 18 8 0 1.381251 0.000662 1.643226 19 8 0 3.038215 -0.000169 -0.186720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400611 0.000000 3 C 2.441537 1.419124 0.000000 4 C 2.818203 2.441536 1.400616 0.000000 5 C 2.429516 2.798989 2.417669 1.397207 0.000000 6 C 1.397206 2.417665 2.798992 2.429517 1.401732 7 H 1.088177 2.162310 3.429729 3.906267 3.416076 8 H 3.906266 3.429730 2.162314 1.088176 2.160784 9 H 3.412567 3.887972 3.405148 2.157019 1.089267 10 H 2.157017 3.405142 3.887973 3.412568 2.159783 11 C 2.561553 1.482902 2.413727 3.710064 4.240661 12 H 3.325690 2.178933 2.859450 4.227192 4.905999 13 H 2.752523 2.178467 3.369535 4.549647 4.832333 14 C 3.710019 2.413696 1.482892 2.561572 3.794798 15 H 4.227217 2.859462 2.178940 3.325699 4.547785 16 S 3.766338 2.614750 2.614858 3.766534 4.618192 17 H 4.549584 3.369492 2.178462 2.752569 4.101749 18 O 3.915965 3.166083 3.166287 3.916364 4.515627 19 O 5.063957 3.850530 3.850615 5.064127 6.018033 6 7 8 9 10 6 C 0.000000 7 H 2.160783 0.000000 8 H 3.416076 4.994243 0.000000 9 H 2.159782 4.310453 2.487499 0.000000 10 H 1.089267 2.487496 4.310454 2.481330 0.000000 11 C 3.794801 2.834266 4.560463 5.323524 4.690184 12 H 4.547767 3.566147 4.978331 5.987792 5.464307 13 H 4.101741 2.598326 5.477856 5.896635 4.818292 14 C 4.240629 4.560406 2.834315 4.690193 5.323483 15 H 4.906027 4.978358 3.566146 5.464324 5.987824 16 S 4.618104 4.288382 4.288694 5.579722 5.579584 17 H 4.832291 5.477772 2.598439 4.818321 5.896580 18 O 4.515440 4.414845 4.415482 5.340320 5.340027 19 O 6.017954 5.463493 5.463779 6.979170 6.979042 11 12 13 14 15 11 C 0.000000 12 H 1.101532 0.000000 13 H 1.092820 1.752076 0.000000 14 C 2.555814 2.718171 3.618708 0.000000 15 H 2.718160 2.416084 3.784159 1.101524 0.000000 16 S 1.938504 2.491889 2.614606 1.938680 2.491968 17 H 3.618685 3.784162 4.656332 1.092811 1.752082 18 O 2.875286 3.724137 3.254437 2.875590 3.724318 19 O 2.797516 2.902635 3.294359 2.797670 2.902705 16 17 18 19 16 S 0.000000 17 H 2.614785 0.000000 18 O 1.448930 3.254861 0.000000 19 O 1.444399 3.294539 2.468649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2533471 0.7296624 0.6748674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4017182247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000215 0.000000 0.000509 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616495846771E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.36D-04 Max=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.82D-05 Max=5.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.09D-05 Max=1.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.30D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.50D-07 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.98D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.47D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001437285 0.000731464 -0.003040207 2 6 0.002954038 0.000528094 0.009299077 3 6 0.002957114 -0.000520044 0.009301468 4 6 0.001441635 -0.000731499 -0.003038758 5 6 -0.000918369 0.001156751 -0.002924858 6 6 -0.000920542 -0.001158341 -0.002924512 7 1 -0.000040456 0.000057789 -0.000237572 8 1 -0.000039845 -0.000057745 -0.000237198 9 1 0.000056631 -0.000073801 -0.000183632 10 1 0.000056357 0.000073519 -0.000183736 11 6 0.017236565 -0.012347374 0.023092738 12 1 -0.000302926 0.001350899 0.001028580 13 1 0.001776648 -0.001186970 0.002927042 14 6 0.017251673 0.012376562 0.023100155 15 1 -0.000302863 -0.001349866 0.001029988 16 16 -0.031531950 -0.000015987 -0.040768342 17 1 0.001778333 0.001190133 0.002927994 18 8 -0.003382930 -0.000017172 -0.017331204 19 8 -0.009506398 -0.000006413 -0.001837022 ------------------------------------------------------------------- Cartesian Forces: Max 0.040768342 RMS 0.009640696 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002157 at pt 29 Maximum DWI gradient std dev = 0.001619792 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.66545 # 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 -1.824200 1.409602 -0.110864 2 6 0 -0.720118 0.709679 -0.608692 3 6 0 -0.720230 -0.710093 -0.608322 4 6 0 -1.824469 -1.409575 -0.110211 5 6 0 -2.908712 -0.699985 0.416625 6 6 0 -2.908567 0.700465 0.416321 7 1 0 -1.820529 2.497603 -0.093376 8 1 0 -1.821015 -2.497569 -0.092230 9 1 0 -3.751281 -1.240726 0.845882 10 1 0 -3.751014 1.241569 0.845362 11 6 0 0.641906 1.270670 -0.807622 12 1 0 0.994310 1.217592 -1.851319 13 1 0 0.746424 2.319767 -0.515987 14 6 0 0.641731 -1.271354 -0.806865 15 1 0 0.994205 -1.218940 -1.850564 16 16 0 1.645284 0.000011 0.210711 17 1 0 0.746146 -2.320264 -0.514556 18 8 0 1.379478 0.000654 1.635219 19 8 0 3.033892 -0.000173 -0.187841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398829 0.000000 3 C 2.441171 1.419771 0.000000 4 C 2.819177 2.441170 1.398834 0.000000 5 C 2.429973 2.797922 2.416624 1.398805 0.000000 6 C 1.398804 2.416619 2.797926 2.429974 1.400450 7 H 1.088149 2.161742 3.430035 3.907217 3.415965 8 H 3.907216 3.430036 2.161747 1.088148 2.161788 9 H 3.413685 3.886877 3.403462 2.157597 1.089305 10 H 2.157595 3.403456 3.886879 3.413687 2.159379 11 C 2.566408 1.486402 2.412168 3.708518 4.241361 12 H 3.318139 2.177466 2.863679 4.228355 4.904513 13 H 2.756924 2.179845 3.367439 4.547762 4.832047 14 C 3.708470 2.412134 1.486395 2.566432 3.798556 15 H 4.228380 2.863690 2.177470 3.318146 4.543371 16 S 3.758680 2.601956 2.602060 3.758872 4.612079 17 H 4.547696 3.367394 2.179839 2.756975 4.104922 18 O 3.911200 3.153752 3.153951 3.911592 4.512697 19 O 5.059096 3.843643 3.843725 5.059261 6.014122 6 7 8 9 10 6 C 0.000000 7 H 2.161787 0.000000 8 H 3.415965 4.995173 0.000000 9 H 2.159378 4.311046 2.487094 0.000000 10 H 1.089305 2.487092 4.311047 2.482295 0.000000 11 C 3.798556 2.842375 4.558222 5.323653 4.693713 12 H 4.543353 3.556980 4.982255 5.986556 5.458091 13 H 4.104911 2.607580 5.475220 5.895859 4.821071 14 C 4.241329 4.558160 2.842432 4.693726 5.323611 15 H 4.904540 4.982282 3.556977 5.458107 5.986587 16 S 4.611993 4.282791 4.283096 5.573669 5.573534 17 H 4.832004 5.475131 2.607702 4.821104 5.895801 18 O 4.512514 4.411671 4.412296 5.337487 5.337198 19 O 6.014045 5.460148 5.460426 6.974678 6.974553 11 12 13 14 15 11 C 0.000000 12 H 1.102864 0.000000 13 H 1.093883 1.749099 0.000000 14 C 2.542024 2.722140 3.604403 0.000000 15 H 2.722132 2.436533 3.790111 1.102857 0.000000 16 S 1.912680 2.481580 2.591777 1.912838 2.481653 17 H 3.604381 3.790112 4.640031 1.093874 1.749104 18 O 2.850338 3.712848 3.225946 2.850623 3.713022 19 O 2.778627 2.900001 3.274494 2.778764 2.900063 16 17 18 19 16 S 0.000000 17 H 2.591937 0.000000 18 O 1.449095 3.226345 0.000000 19 O 1.444672 3.274653 2.461836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2716657 0.7321574 0.6761215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7892074944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000226 0.000000 0.000552 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657872208765E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.14D-04 Max=8.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.99D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.05D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001295305 0.000792596 -0.002592059 2 6 0.003337604 0.000516243 0.009182995 3 6 0.003341121 -0.000507805 0.009185924 4 6 0.001300095 -0.000792231 -0.002590506 5 6 -0.000727711 0.000850829 -0.003176219 6 6 -0.000730012 -0.000852711 -0.003175889 7 1 -0.000046658 0.000064586 -0.000261086 8 1 -0.000046004 -0.000064538 -0.000260728 9 1 0.000023374 -0.000055319 -0.000246413 10 1 0.000023076 0.000054980 -0.000246472 11 6 0.014240920 -0.009237038 0.020583202 12 1 -0.000152094 0.001356166 0.001067643 13 1 0.001525141 -0.000973051 0.002789882 14 6 0.014255615 0.009264943 0.020593002 15 1 -0.000151824 -0.001355038 0.001069251 16 16 -0.026419516 -0.000015426 -0.035718977 17 1 0.001526685 0.000976092 0.002790893 18 8 -0.004023794 -0.000016603 -0.016148656 19 8 -0.008571322 -0.000006675 -0.002845788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035718977 RMS 0.008395894 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001962 at pt 33 Maximum DWI gradient std dev = 0.001746418 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.90975 # 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 -1.823292 1.410191 -0.112592 2 6 0 -0.717596 0.710037 -0.602039 3 6 0 -0.717705 -0.710444 -0.601667 4 6 0 -1.823558 -1.410164 -0.111938 5 6 0 -2.909189 -0.699452 0.414215 6 6 0 -2.909047 0.699930 0.413911 7 1 0 -1.820956 2.498181 -0.095741 8 1 0 -1.821436 -2.498146 -0.094592 9 1 0 -3.751239 -1.241122 0.843427 10 1 0 -3.750975 1.241961 0.842907 11 6 0 0.651239 1.265075 -0.793482 12 1 0 0.993554 1.229503 -1.842536 13 1 0 0.758451 2.312356 -0.492375 14 6 0 0.651074 -1.265739 -0.792717 15 1 0 0.993453 -1.230841 -1.841767 16 16 0 1.638758 0.000007 0.201628 17 1 0 0.758186 -2.312827 -0.490935 18 8 0 1.377105 0.000645 1.626754 19 8 0 3.029493 -0.000176 -0.189693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397262 0.000000 3 C 2.441027 1.420481 0.000000 4 C 2.820356 2.441026 1.397267 0.000000 5 C 2.430492 2.796875 2.415521 1.400194 0.000000 6 C 1.400192 2.415515 2.796879 2.430494 1.399382 7 H 1.088123 2.161297 3.430510 3.908380 3.416016 8 H 3.908379 3.430511 2.161302 1.088122 2.162728 9 H 3.414734 3.885793 3.401800 2.158066 1.089347 10 H 2.158063 3.401794 3.885795 3.414737 2.159042 11 C 2.570598 1.489438 2.411115 3.707564 4.241998 12 H 3.310586 2.176399 2.869069 4.230714 4.903590 13 H 2.761075 2.181322 3.365754 4.546280 4.831612 14 C 3.707514 2.411079 1.489432 2.570628 3.801689 15 H 4.230739 2.869079 2.176401 3.310592 4.538991 16 S 3.751419 2.588904 2.589004 3.751605 4.606328 17 H 4.546211 3.365706 2.181317 2.761131 4.107544 18 O 3.905725 3.139829 3.140022 3.906108 4.509180 19 O 5.054167 3.836027 3.836104 5.054326 6.010127 6 7 8 9 10 6 C 0.000000 7 H 2.162728 0.000000 8 H 3.416016 4.996328 0.000000 9 H 2.159040 4.311660 2.486792 0.000000 10 H 1.089347 2.486789 4.311662 2.483083 0.000000 11 C 3.801686 2.849411 4.556797 5.323749 4.696572 12 H 4.538975 3.547155 4.987469 5.985937 5.451818 13 H 4.107531 2.616332 5.473114 5.894818 4.823240 14 C 4.241965 4.556731 2.849476 4.696588 5.323707 15 H 4.903617 4.987495 3.547151 5.451832 5.985968 16 S 4.606244 4.277724 4.278020 5.568157 5.568025 17 H 4.831568 5.473020 2.616463 4.823276 5.894759 18 O 4.509001 4.408205 4.408816 5.334370 5.334087 19 O 6.010053 5.456874 5.457142 6.970337 6.970215 11 12 13 14 15 11 C 0.000000 12 H 1.104065 0.000000 13 H 1.094969 1.746648 0.000000 14 C 2.530814 2.728670 3.592282 0.000000 15 H 2.728664 2.460344 3.798727 1.104059 0.000000 16 S 1.888341 2.471144 2.569734 1.888479 2.471208 17 H 3.592263 3.798726 4.625183 1.094961 1.746651 18 O 2.825456 3.700429 3.196474 2.825719 3.700592 19 O 2.760709 2.896385 3.255311 2.760826 2.896436 16 17 18 19 16 S 0.000000 17 H 2.569873 0.000000 18 O 1.448946 3.196845 0.000000 19 O 1.444741 3.255446 2.455578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2897162 0.7347517 0.6773024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1759353301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000226 0.000000 0.000594 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693766346229E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.95D-04 Max=7.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.19D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.62D-07 Max=7.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.65D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174036 0.000804927 -0.002121782 2 6 0.003531657 0.000479998 0.008926097 3 6 0.003535502 -0.000471228 0.008929497 4 6 0.001179274 -0.000804161 -0.002120083 5 6 -0.000577904 0.000599531 -0.003385186 6 6 -0.000580352 -0.000601697 -0.003384848 7 1 -0.000049856 0.000066641 -0.000278189 8 1 -0.000049151 -0.000066587 -0.000277844 9 1 -0.000013950 -0.000036889 -0.000313233 10 1 -0.000014270 0.000036489 -0.000313242 11 6 0.011186729 -0.005991509 0.017811171 12 1 -0.000059507 0.001374392 0.001051751 13 1 0.001236566 -0.000747121 0.002609182 14 6 0.011200339 0.006017130 0.017822713 15 1 -0.000059082 -0.001373241 0.001053495 16 16 -0.020921277 -0.000014003 -0.030206233 17 1 0.001237925 0.000749962 0.002610231 18 8 -0.004559729 -0.000015767 -0.014558207 19 8 -0.007396949 -0.000006867 -0.003855292 ------------------------------------------------------------------- Cartesian Forces: Max 0.030206233 RMS 0.007078982 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001703 at pt 33 Maximum DWI gradient std dev = 0.001992245 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15399 # 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 -1.822322 1.410879 -0.114220 2 6 0 -0.714524 0.710421 -0.594464 3 6 0 -0.714629 -0.710821 -0.594089 4 6 0 -1.822583 -1.410851 -0.113564 5 6 0 -2.909651 -0.699015 0.411204 6 6 0 -2.909511 0.699491 0.410900 7 1 0 -1.821481 2.498866 -0.098662 8 1 0 -1.821953 -2.498831 -0.097509 9 1 0 -3.751598 -1.241405 0.839822 10 1 0 -3.751337 1.242240 0.839301 11 6 0 0.659654 1.261243 -0.779224 12 1 0 0.993316 1.243803 -1.832579 13 1 0 0.769563 2.305991 -0.466520 14 6 0 0.659500 -1.261886 -0.778449 15 1 0 0.993219 -1.245130 -1.831792 16 16 0 1.632856 0.000003 0.192718 17 1 0 0.769311 -2.306434 -0.465069 18 8 0 1.374001 0.000635 1.617897 19 8 0 3.025122 -0.000181 -0.192528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395884 0.000000 3 C 2.441080 1.421243 0.000000 4 C 2.821731 2.441078 1.395890 0.000000 5 C 2.431050 2.795794 2.414306 1.401360 0.000000 6 C 1.401357 2.414300 2.795798 2.431053 1.398506 7 H 1.088099 2.160951 3.431131 3.909746 3.416214 8 H 3.909745 3.431131 2.160957 1.088098 2.163611 9 H 3.415686 3.884665 3.400117 2.158414 1.089392 10 H 2.158411 3.400110 3.884668 3.415689 2.158743 11 C 2.573874 1.491947 2.410802 3.707384 4.242601 12 H 3.302800 2.175807 2.876020 4.234559 4.903290 13 H 2.764636 2.182825 3.364559 4.545186 4.830846 14 C 3.707333 2.410765 1.491943 2.573908 3.804069 15 H 4.234585 2.876030 2.175808 3.302804 4.534497 16 S 3.744734 2.575760 2.575854 3.744913 4.601166 17 H 4.545115 3.364509 2.182820 2.764695 4.109308 18 O 3.899423 3.124144 3.124329 3.899795 4.505030 19 O 5.049251 3.827722 3.827793 5.049403 6.006196 6 7 8 9 10 6 C 0.000000 7 H 2.163611 0.000000 8 H 3.416215 4.997697 0.000000 9 H 2.158741 4.312276 2.486611 0.000000 10 H 1.089392 2.486610 4.312278 2.483644 0.000000 11 C 3.804063 2.854979 4.556453 5.323880 4.698598 12 H 4.534482 3.536203 4.994348 5.985999 5.445243 13 H 4.109293 2.624125 5.471603 5.893339 4.824445 14 C 4.242569 4.556384 2.855052 4.698617 5.323837 15 H 4.903317 4.994376 3.536198 5.445256 5.986030 16 S 4.601085 4.273367 4.273653 5.563468 5.563340 17 H 4.830801 5.471505 2.624265 4.824483 5.893277 18 O 4.504855 4.404411 4.405006 5.331025 5.330749 19 O 6.006124 5.453770 5.454027 6.966370 6.966252 11 12 13 14 15 11 C 0.000000 12 H 1.105075 0.000000 13 H 1.096066 1.744827 0.000000 14 C 2.523130 2.738814 3.583177 0.000000 15 H 2.738809 2.488934 3.811095 1.105070 0.000000 16 S 1.866151 2.461275 2.549009 1.866266 2.461327 17 H 3.583160 3.811095 4.612424 1.096059 1.744829 18 O 2.801002 3.687298 3.166197 2.801240 3.687448 19 O 2.744238 2.892317 3.237444 2.744334 2.892354 16 17 18 19 16 S 0.000000 17 H 2.549126 0.000000 18 O 1.448496 3.166538 0.000000 19 O 1.444583 3.237555 2.450273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070978 0.7374231 0.6783614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5523213729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000206 0.000000 0.000633 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724114242911E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.55D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.28D-09 Max=7.18D-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 0.001059851 0.000768282 -0.001638790 2 6 0.003530450 0.000429120 0.008503810 3 6 0.003534449 -0.000420149 0.008507537 4 6 0.001065483 -0.000767126 -0.001636901 5 6 -0.000491275 0.000403390 -0.003538243 6 6 -0.000493863 -0.000405819 -0.003537899 7 1 -0.000050206 0.000063754 -0.000284339 8 1 -0.000049445 -0.000063695 -0.000283999 9 1 -0.000055112 -0.000019756 -0.000380920 10 1 -0.000055454 0.000019294 -0.000380883 11 6 0.008234652 -0.002860257 0.014930013 12 1 -0.000024116 0.001392577 0.000991226 13 1 0.000925760 -0.000526256 0.002384632 14 6 0.008246459 0.002882607 0.014942368 15 1 -0.000023608 -0.001391494 0.000993024 16 16 -0.015331629 -0.000011704 -0.024536753 17 1 0.000926887 0.000528821 0.002385689 18 8 -0.004921229 -0.000014655 -0.012612532 19 8 -0.006028054 -0.000006935 -0.004807041 ------------------------------------------------------------------- Cartesian Forces: Max 0.024536753 RMS 0.005778003 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001342 at pt 33 Maximum DWI gradient std dev = 0.002369155 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.39810 # 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 -1.821277 1.411648 -0.115676 2 6 0 -0.710916 0.710825 -0.585866 3 6 0 -0.711017 -0.711216 -0.585486 4 6 0 -1.821533 -1.411619 -0.115019 5 6 0 -2.910163 -0.698664 0.407448 6 6 0 -2.910025 0.699137 0.407144 7 1 0 -1.822104 2.499637 -0.102162 8 1 0 -1.822566 -2.499601 -0.101005 9 1 0 -3.752566 -1.241551 0.834650 10 1 0 -3.752309 1.242380 0.834130 11 6 0 0.666850 1.259691 -0.765011 12 1 0 0.993168 1.261180 -1.821587 13 1 0 0.779091 2.301050 -0.438344 14 6 0 0.666707 -1.260312 -0.764223 15 1 0 0.993078 -1.262494 -1.820779 16 16 0 1.627888 -0.000001 0.184167 17 1 0 0.778851 -2.301463 -0.436879 18 8 0 1.370072 0.000624 1.608842 19 8 0 3.020974 -0.000186 -0.196648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394680 0.000000 3 C 2.441300 1.422041 0.000000 4 C 2.823267 2.441298 1.394686 0.000000 5 C 2.431614 2.794641 2.412948 1.402281 0.000000 6 C 1.402278 2.412942 2.794646 2.431617 1.397801 7 H 1.088074 2.160685 3.431864 3.911277 3.416534 8 H 3.911277 3.431864 2.160691 1.088073 2.164432 9 H 3.416498 3.883461 3.398390 2.158630 1.089436 10 H 2.158626 3.398384 3.883465 3.416502 2.158452 11 C 2.575947 1.493849 2.411477 3.708158 4.243210 12 H 3.294523 2.175730 2.884881 4.240138 4.903629 13 H 2.767141 2.184193 3.363899 4.544414 4.829518 14 C 3.708106 2.411439 1.493847 2.575985 3.805557 15 H 4.240166 2.884891 2.175729 3.294525 4.529701 16 S 3.738904 2.562855 2.562942 3.739075 4.596944 17 H 4.544341 3.363849 2.184189 2.767203 4.109827 18 O 3.892257 3.106709 3.106884 3.892617 4.500307 19 O 5.044525 3.818905 3.818969 5.044668 6.002599 6 7 8 9 10 6 C 0.000000 7 H 2.164432 0.000000 8 H 3.416535 4.999238 0.000000 9 H 2.158450 4.312863 2.486571 0.000000 10 H 1.089436 2.486570 4.312865 2.483931 0.000000 11 C 3.805549 2.858623 4.557452 5.324130 4.699629 12 H 4.529686 3.523629 5.003222 5.986756 5.438083 13 H 4.109812 2.630337 5.470710 5.891218 4.824268 14 C 4.243178 4.557382 2.858702 4.699651 5.324087 15 H 4.903658 5.003252 3.523622 5.438095 5.986789 16 S 4.596866 4.269967 4.270241 5.560023 5.559899 17 H 4.829471 5.470610 2.630484 4.824307 5.891154 18 O 4.500137 4.400295 4.400869 5.327644 5.327375 19 O 6.002531 5.451005 5.451248 6.963146 6.963034 11 12 13 14 15 11 C 0.000000 12 H 1.105821 0.000000 13 H 1.097150 1.743709 0.000000 14 C 2.520003 2.753637 3.578006 0.000000 15 H 2.753632 2.523674 3.828285 1.105818 0.000000 16 S 1.846986 2.452854 2.530378 1.847077 2.452892 17 H 3.577993 3.828285 4.602513 1.097144 1.743710 18 O 2.777580 3.674085 3.135632 2.777790 3.674220 19 O 2.729877 2.888507 3.221823 2.729951 2.888527 16 17 18 19 16 S 0.000000 17 H 2.530472 0.000000 18 O 1.447816 3.135941 0.000000 19 O 1.444198 3.221909 2.446482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232221 0.7401082 0.6792249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9032461262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000159 0.000000 0.000661 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749279135787E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.07D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.95D-09 Max=6.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935770 0.000685957 -0.001161207 2 6 0.003337612 0.000368812 0.007903467 3 6 0.003341518 -0.000359861 0.007907290 4 6 0.000941666 -0.000684470 -0.001159084 5 6 -0.000490970 0.000259708 -0.003622126 6 6 -0.000493661 -0.000262350 -0.003621812 7 1 -0.000047679 0.000056107 -0.000274257 8 1 -0.000046867 -0.000056040 -0.000273910 9 1 -0.000098608 -0.000005380 -0.000444014 10 1 -0.000098966 0.000004861 -0.000443944 11 6 0.005600902 -0.000178071 0.012161115 12 1 -0.000035843 0.001390246 0.000901646 13 1 0.000619225 -0.000333610 0.002121979 14 6 0.005610312 0.000196427 0.012173176 15 1 -0.000035341 -0.001389322 0.000903402 16 16 -0.010077537 -0.000008748 -0.019132185 17 1 0.000620088 0.000335842 0.002123005 18 8 -0.005019361 -0.000013290 -0.010445271 19 8 -0.004562258 -0.000006819 -0.005617270 ------------------------------------------------------------------- Cartesian Forces: Max 0.019132185 RMS 0.004605759 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 33 Maximum DWI gradient std dev = 0.002866539 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 4.64206 # 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 -1.820187 1.412454 -0.116854 2 6 0 -0.706891 0.711231 -0.576313 3 6 0 -0.706988 -0.711610 -0.575929 4 6 0 -1.820435 -1.412423 -0.116193 5 6 0 -2.910850 -0.698389 0.402837 6 6 0 -2.910716 0.698859 0.402534 7 1 0 -1.822804 2.500445 -0.106096 8 1 0 -1.823253 -2.500407 -0.104934 9 1 0 -3.754405 -1.241548 0.827517 10 1 0 -3.754154 1.242368 0.826998 11 6 0 0.672541 1.260731 -0.751097 12 1 0 0.992611 1.281902 -1.809820 13 1 0 0.786300 2.297812 -0.408274 14 6 0 0.672409 -1.261332 -0.750294 15 1 0 0.992528 -1.283205 -1.808987 16 16 0 1.624195 -0.000005 0.176226 17 1 0 0.786071 -2.298194 -0.406794 18 8 0 1.365381 0.000613 1.599948 19 8 0 3.017329 -0.000193 -0.202305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393644 0.000000 3 C 2.441641 1.422841 0.000000 4 C 2.824877 2.441638 1.393649 0.000000 5 C 2.432135 2.793420 2.411465 1.402940 0.000000 6 C 1.402938 2.411459 2.793426 2.432139 1.397248 7 H 1.088047 2.160475 3.432650 3.912882 3.416927 8 H 3.912881 3.432650 2.160481 1.088046 2.165172 9 H 3.417128 3.882193 3.396652 2.158710 1.089477 10 H 2.158706 3.396645 3.882197 3.417133 2.158150 11 C 2.576621 1.495103 2.413279 3.709958 4.243866 12 H 3.285576 2.176124 2.895724 4.247468 4.904529 13 H 2.768133 2.185200 3.363725 4.543812 4.827426 14 C 3.709907 2.413243 1.495103 2.576661 3.806095 15 H 4.247501 2.895736 2.176122 3.285576 4.524437 16 S 3.734261 2.550713 2.550791 3.734422 4.594097 17 H 4.543738 3.363676 2.185196 2.768197 4.108784 18 O 3.884399 3.087945 3.088109 3.884744 4.495312 19 O 5.040281 3.809964 3.810020 5.040414 5.999748 6 7 8 9 10 6 C 0.000000 7 H 2.165172 0.000000 8 H 3.416929 5.000852 0.000000 9 H 2.158148 4.313378 2.486672 0.000000 10 H 1.089477 2.486672 4.313380 2.483916 0.000000 11 C 3.806086 2.860010 4.559899 5.324591 4.699611 12 H 4.524424 3.509143 5.014139 5.988114 5.430115 13 H 4.108769 2.634349 5.470347 5.888315 4.822404 14 C 4.243836 4.559829 2.860092 4.699634 5.324549 15 H 4.904561 5.014174 3.509131 5.430125 5.988149 16 S 4.594022 4.267757 4.268017 5.558323 5.558204 17 H 4.827377 5.470245 2.634499 4.822442 5.888248 18 O 4.495148 4.395938 4.396489 5.324643 5.324383 19 O 5.999685 5.448792 5.449018 6.961169 6.961064 11 12 13 14 15 11 C 0.000000 12 H 1.106250 0.000000 13 H 1.098183 1.743264 0.000000 14 C 2.522064 2.773656 3.577353 0.000000 15 H 2.773650 2.565108 3.850742 1.106248 0.000000 16 S 1.831674 2.446745 2.514691 1.831743 2.446769 17 H 3.577343 3.850744 4.596007 1.098178 1.743265 18 O 2.755964 3.661582 3.105707 2.756148 3.661700 19 O 2.718296 2.885716 3.209477 2.718348 2.885718 16 17 18 19 16 S 0.000000 17 H 2.514764 0.000000 18 O 1.447055 3.105982 0.000000 19 O 1.443644 3.209539 2.444800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3374482 0.7426842 0.6798038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2100149688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.000080 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770037298108E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.09D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.74D-06 Max=9.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786114 0.000568511 -0.000718132 2 6 0.002980775 0.000302704 0.007146120 3 6 0.002984341 -0.000294067 0.007149728 4 6 0.000792034 -0.000566794 -0.000715767 5 6 -0.000590412 0.000161876 -0.003630593 6 6 -0.000593122 -0.000164661 -0.003630400 7 1 -0.000042354 0.000044884 -0.000244159 8 1 -0.000041511 -0.000044811 -0.000243794 9 1 -0.000140910 0.000004926 -0.000495074 10 1 -0.000141275 -0.000005482 -0.000494992 11 6 0.003504261 0.001724660 0.009750968 12 1 -0.000073833 0.001344849 0.000801905 13 1 0.000353761 -0.000191676 0.001837916 14 6 0.003511050 -0.001710436 0.009761723 15 1 -0.000073419 -0.001344144 0.000803527 16 16 -0.005642362 -0.000005690 -0.014444249 17 1 0.000354350 0.000193560 0.001838866 18 8 -0.004769987 -0.000011750 -0.008282902 19 8 -0.003157502 -0.000006459 -0.006190692 ------------------------------------------------------------------- Cartesian Forces: Max 0.014444249 RMS 0.003660720 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000425 at pt 33 Maximum DWI gradient std dev = 0.003479097 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.88593 # 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 -1.819133 1.413231 -0.117640 2 6 0 -0.702692 0.711613 -0.566089 3 6 0 -0.702784 -0.711980 -0.565699 4 6 0 -1.819372 -1.413197 -0.116976 5 6 0 -2.911898 -0.698177 0.397347 6 6 0 -2.911768 0.698643 0.397044 7 1 0 -1.823530 2.501215 -0.110087 8 1 0 -1.823964 -2.501176 -0.108918 9 1 0 -3.757358 -1.241415 0.818215 10 1 0 -3.757114 1.242225 0.817698 11 6 0 0.676654 1.264153 -0.737695 12 1 0 0.991253 1.305443 -1.797586 13 1 0 0.790812 2.296197 -0.377239 14 6 0 0.676531 -1.264734 -0.736877 15 1 0 0.991177 -1.306737 -1.796726 16 16 0 1.621983 -0.000007 0.169103 17 1 0 0.790591 -2.296548 -0.375742 18 8 0 1.360262 0.000600 1.591624 19 8 0 3.014442 -0.000200 -0.209574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392772 0.000000 3 C 2.442031 1.423593 0.000000 4 C 2.826428 2.442027 1.392777 0.000000 5 C 2.432568 2.792187 2.409945 1.403351 0.000000 6 C 1.403349 2.409940 2.792194 2.432574 1.396820 7 H 1.088019 2.160298 3.433406 3.914420 3.417330 8 H 3.914419 3.433405 2.160305 1.088018 2.165805 9 H 3.417555 3.880928 3.394988 2.158675 1.089513 10 H 2.158673 3.394982 3.880932 3.417561 2.157833 11 C 2.575975 1.495776 2.416099 3.712633 4.244616 12 H 3.275989 2.176848 2.908144 4.256180 4.905794 13 H 2.767460 2.185663 3.363848 4.543171 4.824554 14 C 3.712585 2.416066 1.495777 2.576014 3.805821 15 H 4.256218 2.908160 2.176847 3.275985 4.518661 16 S 3.731051 2.539886 2.539956 3.731202 4.592996 17 H 4.543097 3.363801 2.185660 2.767522 4.106201 18 O 3.876295 3.068720 3.068871 3.876623 4.490650 19 O 5.036833 3.801429 3.801476 5.036953 5.998086 6 7 8 9 10 6 C 0.000000 7 H 2.165805 0.000000 8 H 3.417332 5.002391 0.000000 9 H 2.157830 4.313782 2.486882 0.000000 10 H 1.089513 2.486883 4.313784 2.483640 0.000000 11 C 3.805813 2.859220 4.563568 5.325335 4.698726 12 H 4.518648 3.492925 5.026668 5.989842 5.421318 13 H 4.106190 2.635941 5.470268 5.884697 4.818958 14 C 4.244587 4.563501 2.859300 4.698747 5.325293 15 H 4.905829 5.026711 3.492907 5.421325 5.989881 16 S 4.592926 4.266804 4.267047 5.558754 5.558641 17 H 4.824503 5.470167 2.636089 4.818992 5.884626 18 O 4.490493 4.391517 4.392041 5.322668 5.322417 19 O 5.998028 5.447288 5.447494 6.960908 6.960809 11 12 13 14 15 11 C 0.000000 12 H 1.106366 0.000000 13 H 1.099125 1.743318 0.000000 14 C 2.528887 2.798207 3.580870 0.000000 15 H 2.798203 2.612180 3.877656 1.106366 0.000000 16 S 1.820448 2.443335 2.502377 1.820499 2.443346 17 H 3.580863 3.877660 4.592745 1.099121 1.743318 18 O 2.736716 3.650415 3.077411 2.736873 3.650516 19 O 2.709751 2.884403 3.200950 2.709783 2.884388 16 17 18 19 16 S 0.000000 17 H 2.502432 0.000000 18 O 1.446397 3.077652 0.000000 19 O 1.443031 3.200990 2.445532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3494708 0.7449942 0.6800269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4588055438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000019 0.000000 0.000654 Rot= 1.000000 0.000000 0.000112 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787334171440E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604848 0.000434453 -0.000341474 2 6 0.002518530 0.000236539 0.006298027 3 6 0.002521557 -0.000228512 0.006301128 4 6 0.000610508 -0.000432657 -0.000338887 5 6 -0.000778453 0.000099698 -0.003572283 6 6 -0.000781075 -0.000102525 -0.003572308 7 1 -0.000035075 0.000032479 -0.000195438 8 1 -0.000034237 -0.000032400 -0.000195050 9 1 -0.000177306 0.000010708 -0.000527676 10 1 -0.000177667 -0.000011277 -0.000527617 11 6 0.002046829 0.002710864 0.007852337 12 1 -0.000112950 0.001244961 0.000707562 13 1 0.000160521 -0.000108695 0.001557578 14 6 0.002051242 -0.002700230 0.007861183 15 1 -0.000112667 -0.001244475 0.000708991 16 16 -0.002341867 -0.000003178 -0.010745899 17 1 0.000160869 0.000110261 0.001558406 18 8 -0.004143961 -0.000010160 -0.006363034 19 8 -0.001979647 -0.000005852 -0.006465547 ------------------------------------------------------------------- Cartesian Forces: Max 0.010745899 RMS 0.002964345 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 32 Maximum DWI gradient std dev = 0.004232375 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 5.12987 # 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 -1.818236 1.413912 -0.117971 2 6 0 -0.698597 0.711950 -0.555538 3 6 0 -0.698684 -0.712303 -0.555144 4 6 0 -1.818465 -1.413875 -0.117302 5 6 0 -2.913532 -0.698013 0.391004 6 6 0 -2.913407 0.698474 0.390701 7 1 0 -1.824229 2.501880 -0.113623 8 1 0 -1.824646 -2.501839 -0.112446 9 1 0 -3.761584 -1.241202 0.806763 10 1 0 -3.761347 1.242000 0.806247 11 6 0 0.679420 1.269221 -0.724809 12 1 0 0.988991 1.330629 -1.785080 13 1 0 0.792912 2.295708 -0.346186 14 6 0 0.679302 -1.269786 -0.723977 15 1 0 0.988920 -1.331916 -1.784193 16 16 0 1.621207 -0.000009 0.162843 17 1 0 0.792696 -2.296029 -0.344671 18 8 0 1.355287 0.000587 1.584127 19 8 0 3.012405 -0.000207 -0.218338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392052 0.000000 3 C 2.442399 1.424254 0.000000 4 C 2.827788 2.442395 1.392056 0.000000 5 C 2.432890 2.791035 2.408517 1.403569 0.000000 6 C 1.403566 2.408513 2.791041 2.432896 1.396486 7 H 1.087992 2.160135 3.434059 3.915761 3.417680 8 H 3.915760 3.434058 2.160141 1.087991 2.166316 9 H 3.417802 3.879763 3.393506 2.158570 1.089542 10 H 2.158567 3.393501 3.879767 3.417807 2.157514 11 C 2.574388 1.496039 2.419585 3.715845 4.245509 12 H 3.265994 2.177726 2.921398 4.265631 4.907180 13 H 2.765454 2.185570 3.364023 4.542322 4.821155 14 C 3.715801 2.419557 1.496040 2.574424 3.805071 15 H 4.265676 2.921420 2.177726 3.265985 4.512477 16 S 3.729316 2.530700 2.530763 3.729457 4.593814 17 H 4.542249 3.363979 2.185566 2.765512 4.102561 18 O 3.868575 3.050023 3.050162 3.868885 4.487137 19 O 5.034372 3.793732 3.793771 5.034479 5.997913 6 7 8 9 10 6 C 0.000000 7 H 2.166315 0.000000 8 H 3.417683 5.003718 0.000000 9 H 2.157511 4.314060 2.487143 0.000000 10 H 1.089542 2.487144 4.314063 2.483202 0.000000 11 C 3.805064 2.856790 4.567956 5.326392 4.697370 12 H 4.512467 3.475601 5.040047 5.991656 5.411889 13 H 4.102555 2.635530 5.470164 5.880685 4.814527 14 C 4.245481 4.567895 2.856865 4.697388 5.326351 15 H 4.907219 5.040099 3.475574 5.411892 5.991700 16 S 4.593748 4.266955 4.267182 5.561442 5.561335 17 H 4.821101 5.470065 2.635672 4.814554 5.880610 18 O 4.486988 4.387271 4.387764 5.322472 5.322231 19 O 5.997860 5.446507 5.446691 6.962602 6.962512 11 12 13 14 15 11 C 0.000000 12 H 1.106246 0.000000 13 H 1.099960 1.743629 0.000000 14 C 2.539007 2.825599 3.587253 0.000000 15 H 2.825597 2.662545 3.907165 1.106247 0.000000 16 S 1.812687 2.442273 2.493090 1.812724 2.442276 17 H 3.587247 3.907168 4.591737 1.099957 1.743629 18 O 2.719819 3.640706 3.051222 2.719954 3.640793 19 O 2.703846 2.884443 3.195892 2.703862 2.884413 16 17 18 19 16 S 0.000000 17 H 2.493133 0.000000 18 O 1.445947 3.051429 0.000000 19 O 1.442474 3.195914 2.448453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3595900 0.7469066 0.6798674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6481676854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000116 0.000000 0.000626 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801957335335E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399708 0.000303533 -0.000050531 2 6 0.002021195 0.000177968 0.005446082 3 6 0.002023606 -0.000170764 0.005448534 4 6 0.000404860 -0.000301794 -0.000047800 5 6 -0.001017842 0.000062003 -0.003468559 6 6 -0.001020276 -0.000064773 -0.003468898 7 1 -0.000027739 0.000021348 -0.000135901 8 1 -0.000026947 -0.000021266 -0.000135490 9 1 -0.000204398 0.000012730 -0.000540259 10 1 -0.000204742 -0.000013281 -0.000540251 11 6 0.001150643 0.002929231 0.006443241 12 1 -0.000137092 0.001099228 0.000625003 13 1 0.000045350 -0.000073587 0.001301497 14 6 0.001153251 -0.002921286 0.006450054 15 1 -0.000136939 -0.001098908 0.000626212 16 16 -0.000158413 -0.000001571 -0.008002750 17 1 0.000045518 0.000074888 0.001302175 18 8 -0.003194896 -0.000008635 -0.004800530 19 8 -0.001114846 -0.000005064 -0.006451831 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002750 RMS 0.002459046 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 73 Maximum DWI gradient std dev = 0.005054510 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.37396 # 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 -1.817625 1.414457 -0.117843 2 6 0 -0.694829 0.712234 -0.544902 3 6 0 -0.694911 -0.712573 -0.544503 4 6 0 -1.817844 -1.414416 -0.117168 5 6 0 -2.915967 -0.697880 0.383812 6 6 0 -2.915847 0.698336 0.383508 7 1 0 -1.824884 2.502401 -0.116251 8 1 0 -1.825282 -2.502358 -0.115063 9 1 0 -3.767167 -1.240969 0.793279 10 1 0 -3.766939 1.241754 0.792762 11 6 0 0.681209 1.275062 -0.712270 12 1 0 0.985967 1.356175 -1.772349 13 1 0 0.793320 2.295705 -0.315723 14 6 0 0.681096 -1.275612 -0.711426 15 1 0 0.985899 -1.357456 -1.771436 16 16 0 1.621660 -0.000009 0.157365 17 1 0 0.793107 -2.295996 -0.314192 18 8 0 1.351148 0.000575 1.577536 19 8 0 3.011140 -0.000214 -0.228404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391462 0.000000 3 C 2.442699 1.424807 0.000000 4 C 2.828873 2.442696 1.391466 0.000000 5 C 2.433101 2.790052 2.407296 1.403667 0.000000 6 C 1.403664 2.407293 2.790057 2.433107 1.396216 7 H 1.087970 2.159969 3.434574 3.916824 3.417942 8 H 3.916823 3.434573 2.159974 1.087969 2.166705 9 H 3.417916 3.878788 3.392288 2.158440 1.089564 10 H 2.158438 3.392285 3.878792 3.417921 2.157214 11 C 2.572342 1.496084 2.423334 3.719235 4.246596 12 H 3.255904 2.178614 2.934736 4.275179 4.908489 13 H 2.762750 2.185060 3.364061 4.541211 4.817646 14 C 3.719196 2.423310 1.496086 2.572374 3.804232 15 H 4.275233 2.934766 2.178615 3.255890 4.506073 16 S 3.728959 2.523210 2.523265 3.729088 4.596560 17 H 4.541138 3.364020 2.185056 2.762800 4.098587 18 O 3.861929 3.032692 3.032818 3.862218 4.485654 19 O 5.032940 3.787077 3.787108 5.033033 5.999345 6 7 8 9 10 6 C 0.000000 7 H 2.166705 0.000000 8 H 3.417944 5.004760 0.000000 9 H 2.157212 4.314224 2.487389 0.000000 10 H 1.089564 2.487391 4.314227 2.482723 0.000000 11 C 3.804228 2.853437 4.572533 5.327771 4.695982 12 H 4.506065 3.457944 5.053513 5.993320 5.402129 13 H 4.098589 2.633915 5.469803 5.876733 4.809939 14 C 4.246569 4.572478 2.853504 4.695996 5.327732 15 H 4.908531 5.053577 3.457906 5.402127 5.993369 16 S 4.596498 4.267973 4.268182 5.566312 5.566211 17 H 4.817587 5.469706 2.634047 4.809956 5.876652 18 O 4.485512 4.383519 4.383979 5.324814 5.324585 19 O 5.999298 5.446356 5.446517 6.966258 6.966176 11 12 13 14 15 11 C 0.000000 12 H 1.105994 0.000000 13 H 1.100695 1.744015 0.000000 14 C 2.550675 2.853911 3.594924 0.000000 15 H 2.853913 2.713631 3.937228 1.105995 0.000000 16 S 1.807352 2.442772 2.486013 1.807379 2.442770 17 H 3.594920 3.937229 4.591701 1.100693 1.744015 18 O 2.704875 3.632181 3.027081 2.704990 3.632254 19 O 2.699821 2.885287 3.193367 2.699825 2.885247 16 17 18 19 16 S 0.000000 17 H 2.486045 0.000000 18 O 1.445705 3.027256 0.000000 19 O 1.442037 3.193374 2.452955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3684666 0.7483389 0.6793298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7854771428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000196 0.000000 0.000595 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814430305841E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186727 0.000189492 0.000152709 2 6 0.001544251 0.000131954 0.004660442 3 6 0.001546079 -0.000125676 0.004662264 4 6 0.000191216 -0.000187910 0.000155490 5 6 -0.001261876 0.000039520 -0.003341603 6 6 -0.001264063 -0.000042143 -0.003342292 7 1 -0.000022574 0.000012684 -0.000076357 8 1 -0.000021861 -0.000012601 -0.000075933 9 1 -0.000221381 0.000012453 -0.000536384 10 1 -0.000221700 -0.000012966 -0.000536443 11 6 0.000638394 0.002678009 0.005393378 12 1 -0.000144297 0.000929584 0.000552714 13 1 -0.000009879 -0.000066331 0.001077449 14 6 0.000639810 -0.002671908 0.005398357 15 1 -0.000144242 -0.000929353 0.000553704 16 16 0.001155501 -0.000000795 -0.005992713 17 1 -0.000009824 0.000067412 0.001077960 18 8 -0.002032012 -0.000007231 -0.003565881 19 8 -0.000548269 -0.000004193 -0.006216862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216862 RMS 0.002076548 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 70 Maximum DWI gradient std dev = 0.005803698 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 5.61811 # 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 -1.817421 1.414847 -0.117299 2 6 0 -0.691544 0.712469 -0.534299 3 6 0 -0.691622 -0.712793 -0.533897 4 6 0 -1.817630 -1.414803 -0.116618 5 6 0 -2.919374 -0.697767 0.375747 6 6 0 -2.919259 0.698216 0.375440 7 1 0 -1.825541 2.502772 -0.117695 8 1 0 -1.825919 -2.502726 -0.116494 9 1 0 -3.774141 -1.240762 0.777883 10 1 0 -3.773921 1.241533 0.777363 11 6 0 0.682335 1.280967 -0.699926 12 1 0 0.982387 1.380976 -1.759420 13 1 0 0.792762 2.295679 -0.286250 14 6 0 0.682225 -1.281504 -0.699072 15 1 0 0.982320 -1.382252 -1.758484 16 16 0 1.623107 -0.000010 0.152581 17 1 0 0.792550 -2.295943 -0.284705 18 8 0 1.348574 0.000563 1.571886 19 8 0 3.010483 -0.000221 -0.239573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390980 0.000000 3 C 2.442914 1.425262 0.000000 4 C 2.829650 2.442911 1.390983 0.000000 5 C 2.433214 2.789297 2.406357 1.403711 0.000000 6 C 1.403709 2.406355 2.789302 2.433219 1.395983 7 H 1.087956 2.159791 3.434946 3.917583 3.418100 8 H 3.917583 3.434945 2.159795 1.087955 2.166985 9 H 3.417947 3.878059 3.391377 2.158323 1.089580 10 H 2.158321 3.391374 3.878061 3.417952 2.156949 11 C 2.570245 1.496050 2.427016 3.722533 4.247914 12 H 3.246018 2.179419 2.947555 4.284305 4.909567 13 H 2.759976 2.184318 3.363871 4.539889 4.814448 14 C 3.722498 2.426997 1.496051 2.570271 3.803616 15 H 4.284367 2.947593 2.179420 3.245998 4.499631 16 S 3.729865 2.517347 2.517396 3.729984 4.601174 17 H 4.539816 3.363833 2.184314 2.760018 4.094966 18 O 3.857081 3.017433 3.017548 3.857350 4.487069 19 O 5.032497 3.781506 3.781530 5.032577 6.002366 6 7 8 9 10 6 C 0.000000 7 H 2.166985 0.000000 8 H 3.418102 5.005499 0.000000 9 H 2.156947 4.314296 2.487575 0.000000 10 H 1.089580 2.487577 4.314298 2.482296 0.000000 11 C 3.803616 2.849780 4.576906 5.329467 4.694908 12 H 4.499625 3.440661 5.066451 5.994662 5.392326 13 H 4.094975 2.631883 5.469095 5.873278 4.805943 14 C 4.247887 4.576858 2.849836 4.694917 5.329429 15 H 4.909613 5.066526 3.440611 5.392318 5.994714 16 S 4.601117 4.269677 4.269868 5.573218 5.573123 17 H 4.814385 5.469000 2.632002 4.805951 5.873192 18 O 4.486936 4.380724 4.381151 5.330435 5.330218 19 O 6.002324 5.446738 5.446876 6.971749 6.971675 11 12 13 14 15 11 C 0.000000 12 H 1.105694 0.000000 13 H 1.101345 1.744382 0.000000 14 C 2.562471 2.881533 3.602620 0.000000 15 H 2.881540 2.763228 3.966179 1.105695 0.000000 16 S 1.803531 2.444052 2.480369 1.803551 2.444047 17 H 3.602616 3.966176 4.591622 1.101344 1.744382 18 O 2.691550 3.624532 3.004855 2.691647 3.624593 19 O 2.696969 2.886315 3.192432 2.696963 2.886268 16 17 18 19 16 S 0.000000 17 H 2.480393 0.000000 18 O 1.445612 3.005000 0.000000 19 O 1.441734 3.192429 2.458318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3766970 0.7492373 0.6784254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8786152660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000258 0.000000 0.000564 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.825121056951E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.000017756 0.000099027 0.000276752 2 6 0.001120453 0.000098424 0.003980649 3 6 0.001121793 -0.000093081 0.003981970 4 6 -0.000013974 -0.000097649 0.000279500 5 6 -0.001471482 0.000025753 -0.003206327 6 6 -0.001473406 -0.000028167 -0.003207336 7 1 -0.000021092 0.000006438 -0.000026151 8 1 -0.000020479 -0.000006355 -0.000025730 9 1 -0.000229232 0.000011298 -0.000521816 10 1 -0.000229520 -0.000011759 -0.000521945 11 6 0.000343607 0.002227487 0.004575515 12 1 -0.000140314 0.000758633 0.000486600 13 1 -0.000029983 -0.000069102 0.000885189 14 6 0.000344317 -0.002222640 0.004578964 15 1 -0.000140323 -0.000758430 0.000487378 16 16 0.001881290 -0.000000550 -0.004487227 17 1 -0.000029984 0.000069989 0.000885535 18 8 -0.000780314 -0.000005977 -0.002575112 19 8 -0.000213601 -0.000003339 -0.005846410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846410 RMS 0.001778976 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006369313 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 5.86224 # 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 -1.817730 1.415086 -0.116422 2 6 0 -0.688850 0.712659 -0.523798 3 6 0 -0.688925 -0.712970 -0.523392 4 6 0 -1.817929 -1.415039 -0.115733 5 6 0 -2.923836 -0.697665 0.366804 6 6 0 -2.923726 0.698107 0.366495 7 1 0 -1.826304 2.503003 -0.117911 8 1 0 -1.826663 -2.502954 -0.116696 9 1 0 -3.782464 -1.240608 0.760727 10 1 0 -3.782253 1.241365 0.760201 11 6 0 0.682977 1.286463 -0.687753 12 1 0 0.978416 1.404136 -1.746424 13 1 0 0.791742 2.295358 -0.258191 14 6 0 0.682868 -1.286987 -0.686890 15 1 0 0.978349 -1.405407 -1.745467 16 16 0 1.625338 -0.000011 0.148459 17 1 0 0.791529 -2.295596 -0.256634 18 8 0 1.348260 0.000551 1.567263 19 8 0 3.010257 -0.000228 -0.251632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390586 0.000000 3 C 2.443041 1.425629 0.000000 4 C 2.830125 2.443038 1.390588 0.000000 5 C 2.433248 2.788790 2.405724 1.403744 0.000000 6 C 1.403742 2.405723 2.788794 2.433252 1.395772 7 H 1.087951 2.159601 3.435189 3.918051 3.418157 8 H 3.918050 3.435188 2.159604 1.087950 2.167171 9 H 3.417935 3.877590 3.390773 2.158241 1.089589 10 H 2.158240 3.390771 3.877591 3.417939 2.156728 11 C 2.568365 1.496008 2.430404 3.725567 4.249465 12 H 3.236581 2.180076 2.959387 4.292603 4.910282 13 H 2.757594 2.183491 3.363442 4.538471 4.811894 14 C 3.725536 2.430389 1.496009 2.568385 3.803404 15 H 4.292672 2.959431 2.180078 3.236556 4.493288 16 S 3.731941 2.513025 2.513068 3.732049 4.607536 17 H 4.538398 3.363406 2.183486 2.757627 4.092187 18 O 3.854764 3.004905 3.005009 3.855013 4.492150 19 O 5.032977 3.776993 3.777010 5.033045 6.006858 6 7 8 9 10 6 C 0.000000 7 H 2.167171 0.000000 8 H 3.418159 5.005956 0.000000 9 H 2.156727 4.314300 2.487678 0.000000 10 H 1.089589 2.487679 4.314302 2.481974 0.000000 11 C 3.803407 2.846257 4.580838 5.331448 4.694346 12 H 4.493285 3.424327 5.078369 5.995536 5.382716 13 H 4.092205 2.630011 5.468076 5.870656 4.803067 14 C 4.249439 4.580797 2.846303 4.694350 5.331411 15 H 4.910330 5.078453 3.424265 5.382704 5.995591 16 S 4.607482 4.271986 4.272159 5.581960 5.581872 17 H 4.811826 5.467983 2.630116 4.803065 5.870565 18 O 4.492025 4.379490 4.379884 5.339972 5.339769 19 O 6.006822 5.447602 5.447719 6.978859 6.978794 11 12 13 14 15 11 C 0.000000 12 H 1.105404 0.000000 13 H 1.101917 1.744695 0.000000 14 C 2.573450 2.907250 3.609547 0.000000 15 H 2.907262 2.809544 3.992803 1.105404 0.000000 16 S 1.800641 2.445551 2.475674 1.800657 2.445545 17 H 3.609542 3.992796 4.590954 1.101916 1.744695 18 O 2.679789 3.617646 2.984650 2.679871 3.617698 19 O 2.694811 2.887044 3.192423 2.694799 2.886993 16 17 18 19 16 S 0.000000 17 H 2.475692 0.000000 18 O 1.445607 2.984768 0.000000 19 O 1.441552 3.192412 2.463862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3846022 0.7495648 0.6771694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9321734413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000307 0.000000 0.000525 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834357717159E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.17D-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 -0.000201302 0.000033642 0.000334174 2 6 0.000764643 0.000074228 0.003420390 3 6 0.000765622 -0.000069766 0.003421348 4 6 -0.000198197 -0.000032471 0.000336842 5 6 -0.001623411 0.000016514 -0.003070284 6 6 -0.001625074 -0.000018686 -0.003071537 7 1 -0.000023494 0.000002051 0.000009495 8 1 -0.000022984 -0.000001972 0.000009903 9 1 -0.000229640 0.000010164 -0.000501686 10 1 -0.000229897 -0.000010573 -0.000501872 11 6 0.000157501 0.001749853 0.003914273 12 1 -0.000131334 0.000602804 0.000424198 13 1 -0.000033952 -0.000070922 0.000723377 14 6 0.000157836 -0.001745894 0.003916498 15 1 -0.000131378 -0.000602596 0.000424779 16 16 0.002238412 -0.000000548 -0.003328828 17 1 -0.000033972 0.000071636 0.000723577 18 8 0.000441246 -0.000004887 -0.001764779 19 8 -0.000040625 -0.000002576 -0.005419869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419869 RMS 0.001552700 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 46 Maximum DWI gradient std dev = 0.006623194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 6.10632 # 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 -1.818619 1.415195 -0.115334 2 6 0 -0.686812 0.712810 -0.513470 3 6 0 -0.686885 -0.713108 -0.513061 4 6 0 -1.818809 -1.415144 -0.114635 5 6 0 -2.929306 -0.697571 0.357066 6 6 0 -2.929201 0.698007 0.356751 7 1 0 -1.827308 2.503115 -0.117091 8 1 0 -1.827649 -2.503063 -0.115861 9 1 0 -3.791970 -1.240514 0.742082 10 1 0 -3.791770 1.241256 0.741549 11 6 0 0.683208 1.291278 -0.675848 12 1 0 0.974164 1.424972 -1.733601 13 1 0 0.790535 2.294677 -0.232022 14 6 0 0.683099 -1.291790 -0.674980 15 1 0 0.974096 -1.426237 -1.732627 16 16 0 1.628160 -0.000011 0.145011 17 1 0 0.790322 -2.294891 -0.230459 18 8 0 1.350730 0.000540 1.563785 19 8 0 3.010291 -0.000233 -0.264321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390268 0.000000 3 C 2.443089 1.425918 0.000000 4 C 2.830340 2.443087 1.390270 0.000000 5 C 2.433222 2.788510 2.405372 1.403787 0.000000 6 C 1.403786 2.405371 2.788512 2.433225 1.395578 7 H 1.087956 2.159407 3.435323 3.918269 3.418130 8 H 3.918268 3.435322 2.159409 1.087955 2.167282 9 H 3.417904 3.877356 3.390442 2.158200 1.089593 10 H 2.158199 3.390441 3.877356 3.417907 2.156553 11 C 2.566841 1.495977 2.433355 3.728239 4.251199 12 H 3.227774 2.180536 2.969880 4.299768 4.910515 13 H 2.755865 2.182675 3.362814 4.537095 4.810176 14 C 3.728212 2.433344 1.495977 2.566855 3.803642 15 H 4.299841 2.969930 2.180539 3.227745 4.487128 16 S 3.735088 2.510141 2.510180 3.735186 4.615415 17 H 4.537022 3.362780 2.182669 2.755890 4.090507 18 O 3.855575 2.995646 2.995740 3.855805 4.501360 19 O 5.034283 3.773470 3.773482 5.034340 6.012588 6 7 8 9 10 6 C 0.000000 7 H 2.167282 0.000000 8 H 3.418132 5.006178 0.000000 9 H 2.156551 4.314259 2.487701 0.000000 10 H 1.089593 2.487702 4.314261 2.481770 0.000000 11 C 3.803647 2.843140 4.584213 5.333640 4.694352 12 H 4.487127 3.409361 5.088879 5.995820 5.373476 13 H 4.090531 2.628642 5.466871 5.869055 4.801568 14 C 4.251173 4.584178 2.843176 4.694352 5.333604 15 H 4.910564 5.088971 3.409290 5.373459 5.995877 16 S 4.615366 4.274880 4.275036 5.592241 5.592159 17 H 4.810104 5.466781 2.628733 4.801557 5.868960 18 O 4.501244 4.380428 4.380791 5.353763 5.353573 19 O 6.012556 5.448925 5.449023 6.987267 6.987209 11 12 13 14 15 11 C 0.000000 12 H 1.105157 0.000000 13 H 1.102411 1.744949 0.000000 14 C 2.583068 2.930220 3.615314 0.000000 15 H 2.930236 2.851209 4.016305 1.105157 0.000000 16 S 1.798380 2.446931 2.471712 1.798393 2.446925 17 H 3.615309 4.016294 4.589568 1.102410 1.744948 18 O 2.669746 3.611587 2.966783 2.669815 3.611630 19 O 2.693078 2.887179 3.192956 2.693061 2.887126 16 17 18 19 16 S 0.000000 17 H 2.471725 0.000000 18 O 1.445644 2.966879 0.000000 19 O 1.441470 3.192940 2.469030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3922377 0.7493143 0.6755934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9486017269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000347 0.000000 0.000472 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842466896298E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356014 -0.000008905 0.000339537 2 6 0.000479945 0.000056094 0.002975487 3 6 0.000480659 -0.000052411 0.002976206 4 6 -0.000353493 0.000009875 0.000342091 5 6 -0.001711668 0.000009577 -0.002936896 6 6 -0.001713102 -0.000011496 -0.002938300 7 1 -0.000028773 -0.000000974 0.000029971 8 1 -0.000028358 0.000001050 0.000030362 9 1 -0.000224584 0.000009390 -0.000479276 10 1 -0.000224804 -0.000009750 -0.000479502 11 6 0.000025857 0.001328857 0.003379208 12 1 -0.000121129 0.000471328 0.000366091 13 1 -0.000032353 -0.000067871 0.000591622 14 6 0.000026007 -0.001325562 0.003380491 15 1 -0.000121187 -0.000471105 0.000366501 16 16 0.002375617 -0.000000596 -0.002427459 17 1 -0.000032370 0.000068431 0.000591700 18 8 0.001533265 -0.000003978 -0.001107941 19 8 0.000026484 -0.000001952 -0.004999892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999892 RMS 0.001391007 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.006455241 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.35037 # 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 -1.820094 1.415206 -0.114180 2 6 0 -0.685439 0.712923 -0.503403 3 6 0 -0.685510 -0.713209 -0.502992 4 6 0 -1.820276 -1.415152 -0.113473 5 6 0 -2.935605 -0.697486 0.346713 6 6 0 -2.935505 0.697915 0.346393 7 1 0 -1.828666 2.503138 -0.115592 8 1 0 -1.828991 -2.503083 -0.114346 9 1 0 -3.802358 -1.240471 0.722373 10 1 0 -3.802167 1.241199 0.721830 11 6 0 0.683063 1.295302 -0.664353 12 1 0 0.969726 1.443099 -1.721209 13 1 0 0.789264 2.293697 -0.208114 14 6 0 0.682954 -1.295803 -0.663481 15 1 0 0.969656 -1.444356 -1.720221 16 16 0 1.631385 -0.000012 0.142249 17 1 0 0.789050 -2.293891 -0.206547 18 8 0 1.356169 0.000530 1.561503 19 8 0 3.010424 -0.000238 -0.277357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390014 0.000000 3 C 2.443073 1.426132 0.000000 4 C 2.830358 2.443073 1.390015 0.000000 5 C 2.433157 2.788404 2.405239 1.403843 0.000000 6 C 1.403843 2.405239 2.788405 2.433160 1.395401 7 H 1.087967 2.159221 3.435371 3.918300 3.418045 8 H 3.918299 3.435371 2.159223 1.087966 2.167338 9 H 3.417866 3.877301 3.390320 2.158195 1.089594 10 H 2.158194 3.390319 3.877299 3.417869 2.156419 11 C 2.565709 1.495950 2.435805 3.730514 4.253024 12 H 3.219693 2.180776 2.978846 4.305639 4.910195 13 H 2.754872 2.181924 3.362052 4.535881 4.809331 14 C 3.730490 2.435797 1.495950 2.565719 3.804268 15 H 4.305714 2.978900 2.180779 3.219660 4.481194 16 S 3.739158 2.508548 2.508582 3.739247 4.624465 17 H 4.535810 3.362019 2.181917 2.754891 4.089947 18 O 3.859776 2.989900 2.989986 3.859987 4.514673 19 O 5.036270 3.770822 3.770831 5.036318 6.019210 6 7 8 9 10 6 C 0.000000 7 H 2.167338 0.000000 8 H 3.418047 5.006221 0.000000 9 H 2.156417 4.314192 2.487663 0.000000 10 H 1.089593 2.487664 4.314193 2.481670 0.000000 11 C 3.804275 2.840561 4.587009 5.335931 4.694861 12 H 4.481195 3.395981 5.097762 5.995451 5.364715 13 H 4.089976 2.627924 5.465634 5.868488 4.801436 14 C 4.253000 4.586979 2.840588 4.694857 5.335896 15 H 4.910245 5.097857 3.395904 5.364696 5.995508 16 S 4.624419 4.278340 4.278481 5.603646 5.603571 17 H 4.809257 5.465547 2.628002 4.801418 5.868392 18 O 4.514565 4.383933 4.384266 5.371650 5.371475 19 O 6.019182 5.450674 5.450756 6.996545 6.996495 11 12 13 14 15 11 C 0.000000 12 H 1.104973 0.000000 13 H 1.102826 1.745148 0.000000 14 C 2.591105 2.950019 3.619831 0.000000 15 H 2.950037 2.887455 4.036341 1.104973 0.000000 16 S 1.796597 2.448027 2.468405 1.796606 2.448021 17 H 3.619825 4.036328 4.587589 1.102826 1.745147 18 O 2.661568 3.606458 2.951532 2.661626 3.606495 19 O 2.691617 2.886586 3.193820 2.691598 2.886533 16 17 18 19 16 S 0.000000 17 H 2.468414 0.000000 18 O 1.445692 2.951609 0.000000 19 O 1.441464 3.193801 2.473452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3995142 0.7485283 0.6737544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309851063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000379 0.000000 0.000407 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849755894430E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.89D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478268 -0.000033432 0.000308879 2 6 0.000262032 0.000041897 0.002630535 3 6 0.000262564 -0.000038867 0.002631110 4 6 -0.000476224 0.000034222 0.000311306 5 6 -0.001743866 0.000004076 -0.002808293 6 6 -0.001745103 -0.000005762 -0.002809762 7 1 -0.000035331 -0.000002930 0.000038061 8 1 -0.000034996 0.000003002 0.000038434 9 1 -0.000216157 0.000008880 -0.000456281 10 1 -0.000216341 -0.000009200 -0.000456527 11 6 -0.000072394 0.000992474 0.002958886 12 1 -0.000111361 0.000367320 0.000314951 13 1 -0.000029782 -0.000060944 0.000488934 14 6 -0.000072320 -0.000989673 0.002959472 15 1 -0.000111423 -0.000367086 0.000315220 16 16 0.002389323 -0.000000610 -0.001731453 17 1 -0.000029786 0.000061375 0.000488923 18 8 0.002430998 -0.000003257 -0.000595433 19 8 0.000028437 -0.000001484 -0.004626962 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626962 RMS 0.001283269 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005902645 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 6.59444 # 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 -1.822099 1.415153 -0.113096 2 6 0 -0.684676 0.713001 -0.493673 3 6 0 -0.684745 -0.713276 -0.493260 4 6 0 -1.822272 -1.415096 -0.112380 5 6 0 -2.942477 -0.697411 0.335980 6 6 0 -2.942380 0.697834 0.335655 7 1 0 -1.830430 2.503102 -0.113807 8 1 0 -1.830741 -2.503044 -0.112543 9 1 0 -3.813259 -1.240465 0.702090 10 1 0 -3.813077 1.241181 0.701535 11 6 0 0.682582 1.298557 -0.653352 12 1 0 0.965197 1.458519 -1.709406 13 1 0 0.787967 2.292522 -0.186539 14 6 0 0.682474 -1.299048 -0.652479 15 1 0 0.965124 -1.459766 -1.708409 16 16 0 1.634842 -0.000013 0.140140 17 1 0 0.787752 -2.292698 -0.184973 18 8 0 1.364374 0.000522 1.560348 19 8 0 3.010528 -0.000241 -0.290494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389815 0.000000 3 C 2.443012 1.426277 0.000000 4 C 2.830249 2.443012 1.389816 0.000000 5 C 2.433073 2.788414 2.405253 1.403908 0.000000 6 C 1.403907 2.405253 2.788413 2.433075 1.395245 7 H 1.087981 2.159054 3.435355 3.918207 3.417928 8 H 3.918206 3.435355 2.159055 1.087980 2.167358 9 H 3.417829 3.877359 3.390338 2.158214 1.089590 10 H 2.158214 3.390338 3.877357 3.417831 2.156319 11 C 2.564935 1.495916 2.437762 3.732407 4.254846 12 H 3.212336 2.180799 2.986304 4.310237 4.909333 13 H 2.754562 2.181259 3.361216 4.534895 4.809255 14 C 3.732385 2.437756 1.495916 2.564942 3.805165 15 H 4.310312 2.986359 2.180803 3.212301 4.475495 16 S 3.743964 2.508041 2.508072 3.744044 4.634281 17 H 4.534826 3.361185 2.181252 2.754575 4.090347 18 O 3.867196 2.987513 2.987591 3.867390 4.531573 19 O 5.038759 3.768889 3.768895 5.038799 6.026340 6 7 8 9 10 6 C 0.000000 7 H 2.167358 0.000000 8 H 3.417930 5.006145 0.000000 9 H 2.156318 4.314115 2.487592 0.000000 10 H 1.089590 2.487592 4.314116 2.481645 0.000000 11 C 3.805174 2.838532 4.589274 5.338206 4.695738 12 H 4.475497 3.384172 5.105019 5.994453 5.356470 13 H 4.090379 2.627858 5.464481 5.868810 4.802457 14 C 4.254822 4.589248 2.838553 4.695733 5.338173 15 H 4.909381 5.105116 3.384091 5.356449 5.994510 16 S 4.634240 4.282311 4.282438 5.615721 5.615652 17 H 4.809181 5.464397 2.627926 4.802435 5.868715 18 O 4.531474 4.390043 4.390349 5.393009 5.392847 19 O 6.026316 5.452781 5.452849 7.006244 7.006200 11 12 13 14 15 11 C 0.000000 12 H 1.104857 0.000000 13 H 1.103171 1.745306 0.000000 14 C 2.597605 2.966682 3.623203 0.000000 15 H 2.966703 2.918286 4.053041 1.104857 0.000000 16 S 1.795192 2.448788 2.465691 1.795200 2.448783 17 H 3.623197 4.053025 4.585220 1.103171 1.745306 18 O 2.655222 3.602276 2.938898 2.655273 3.602306 19 O 2.690330 2.885251 3.194894 2.690310 2.885199 16 17 18 19 16 S 0.000000 17 H 2.465698 0.000000 18 O 1.445732 2.938961 0.000000 19 O 1.441512 3.194875 2.476982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4063297 0.7472965 0.6717268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8844453578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000400 0.000000 0.000339 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856477597261E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568340 -0.000045740 0.000257693 2 6 0.000101687 0.000030706 0.002365206 3 6 0.000102101 -0.000028192 0.002365687 4 6 -0.000566669 0.000046381 0.000259991 5 6 -0.001734293 -0.000000028 -0.002686247 6 6 -0.001735353 -0.000001466 -0.002687715 7 1 -0.000041707 -0.000004028 0.000037902 8 1 -0.000041438 0.000004091 0.000038251 9 1 -0.000206148 0.000008433 -0.000433636 10 1 -0.000206303 -0.000008717 -0.000433889 11 6 -0.000144893 0.000740099 0.002641019 12 1 -0.000102606 0.000289312 0.000273328 13 1 -0.000027813 -0.000052973 0.000412248 14 6 -0.000144837 -0.000737672 0.002641121 15 1 -0.000102667 -0.000289070 0.000273493 16 16 0.002339417 -0.000000598 -0.001202823 17 1 -0.000027804 0.000053309 0.000412175 18 8 0.003113831 -0.000002696 -0.000215848 19 8 -0.000006165 -0.000001150 -0.004317954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317954 RMS 0.001213944 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005190302 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 6.83860 # 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 -1.824535 1.415063 -0.112179 2 6 0 -0.684423 0.713047 -0.484315 3 6 0 -0.684491 -0.713312 -0.483900 4 6 0 -1.824702 -1.415003 -0.111454 5 6 0 -2.949670 -0.697347 0.325077 6 6 0 -2.949577 0.697765 0.324746 7 1 0 -1.832588 2.503029 -0.112047 8 1 0 -1.832886 -2.502968 -0.110767 9 1 0 -3.824344 -1.240483 0.681649 10 1 0 -3.824169 1.241187 0.681082 11 6 0 0.681822 1.301152 -0.642833 12 1 0 0.960662 1.471565 -1.698201 13 1 0 0.786643 2.291234 -0.167055 14 6 0 0.681714 -1.301633 -0.641960 15 1 0 0.960587 -1.472802 -1.697198 16 16 0 1.638404 -0.000014 0.138607 17 1 0 0.786429 -2.291395 -0.165493 18 8 0 1.374886 0.000514 1.560142 19 8 0 3.010509 -0.000245 -0.303583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389664 0.000000 3 C 2.442920 1.426360 0.000000 4 C 2.830066 2.442921 1.389665 0.000000 5 C 2.432981 2.788489 2.405355 1.403973 0.000000 6 C 1.403973 2.405356 2.788488 2.432982 1.395112 7 H 1.087996 2.158912 3.435295 3.918040 3.417800 8 H 3.918040 3.435296 2.158913 1.087995 2.167356 9 H 3.417795 3.877480 3.390441 2.158248 1.089584 10 H 2.158248 3.390441 3.877478 3.417796 2.156247 11 C 2.564449 1.495868 2.439291 3.733970 4.256593 12 H 3.205617 2.180636 2.992448 4.313734 4.908007 13 H 2.754803 2.180680 3.360346 4.534139 4.809766 14 C 3.733951 2.439287 1.495868 2.564452 3.806215 15 H 4.313809 2.992503 2.180641 3.205582 4.470014 16 S 3.749305 2.508389 2.508416 3.749378 4.644509 17 H 4.534072 3.360316 2.180673 2.754812 4.091464 18 O 3.877358 2.988020 2.988092 3.877537 4.551283 19 O 5.041565 3.767489 3.767493 5.041599 6.033647 6 7 8 9 10 6 C 0.000000 7 H 2.167356 0.000000 8 H 3.417801 5.005997 0.000000 9 H 2.156247 4.314038 2.487508 0.000000 10 H 1.089584 2.487508 4.314039 2.481670 0.000000 11 C 3.806225 2.836988 4.591098 5.340383 4.696840 12 H 4.470017 3.373729 5.110848 5.992927 5.348708 13 H 4.091498 2.628356 5.463467 5.869797 4.804324 14 C 4.256571 4.591076 2.837003 4.696833 5.340352 15 H 4.908054 5.110944 3.373646 5.348686 5.992982 16 S 4.644472 4.286705 4.286819 5.628079 5.628017 17 H 4.809694 5.463388 2.628415 4.804299 5.869705 18 O 4.551192 4.398487 4.398768 5.416993 5.416844 19 O 6.033626 5.455149 5.455206 7.015987 7.015949 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 H 1.103456 1.745436 0.000000 14 C 2.602786 2.980618 3.625637 0.000000 15 H 2.980640 2.944367 4.066886 1.104805 0.000000 16 S 1.794082 2.449233 2.463482 1.794088 2.449228 17 H 3.625630 4.066869 4.582630 1.103456 1.745436 18 O 2.650490 3.598941 2.928590 2.650534 3.598967 19 O 2.689146 2.883237 3.196106 2.689125 2.883187 16 17 18 19 16 S 0.000000 17 H 2.463487 0.000000 18 O 1.445754 2.928642 0.000000 19 O 1.441597 3.196087 2.479664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4126418 0.7457297 0.6695834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8154145005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000413 0.000000 0.000278 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862810722033E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.42D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.98D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.65D-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 -0.000629924 -0.000050945 0.000198672 2 6 -0.000012503 0.000021903 0.002159317 3 6 -0.000012170 -0.000019788 0.002159732 4 6 -0.000628543 0.000051466 0.000200839 5 6 -0.001697090 -0.000003036 -0.002572166 6 6 -0.001698009 0.000001692 -0.002573592 7 1 -0.000047023 -0.000004520 0.000033240 8 1 -0.000046804 0.000004575 0.000033571 9 1 -0.000195688 0.000007940 -0.000411991 10 1 -0.000195818 -0.000008198 -0.000412238 11 6 -0.000196313 0.000558832 0.002407752 12 1 -0.000094967 0.000233110 0.000241890 13 1 -0.000026746 -0.000046112 0.000356818 14 6 -0.000196257 -0.000556674 0.002407536 15 1 -0.000095024 -0.000232866 0.000241983 16 16 0.002260687 -0.000000552 -0.000808503 17 1 -0.000026725 0.000046378 0.000356706 18 8 0.003598067 -0.000002277 0.000051465 19 8 -0.000059150 -0.000000928 -0.004071032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004071032 RMS 0.001167676 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004556399 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.08284 # 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 -1.827300 1.414953 -0.111476 2 6 0 -0.684571 0.713067 -0.475320 3 6 0 -0.684637 -0.713323 -0.474903 4 6 0 -1.827461 -1.414891 -0.110741 5 6 0 -2.956993 -0.697294 0.314147 6 6 0 -2.956904 0.697706 0.313810 7 1 0 -1.835084 2.502935 -0.110506 8 1 0 -1.835371 -2.502871 -0.109209 9 1 0 -3.835378 -1.240515 0.661323 10 1 0 -3.835211 1.241208 0.660744 11 6 0 0.680847 1.303230 -0.632711 12 1 0 0.956187 1.482734 -1.687491 13 1 0 0.785279 2.289884 -0.149234 14 6 0 0.680740 -1.303702 -0.631839 15 1 0 0.956109 -1.483958 -1.686484 16 16 0 1.641989 -0.000015 0.137546 17 1 0 0.785066 -2.290031 -0.147678 18 8 0 1.387180 0.000507 1.560670 19 8 0 3.010310 -0.000247 -0.316562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389553 0.000000 3 C 2.442809 1.426390 0.000000 4 C 2.829844 2.442810 1.389553 0.000000 5 C 2.432889 2.788598 2.405506 1.404036 0.000000 6 C 1.404036 2.405507 2.788597 2.432890 1.395000 7 H 1.088010 2.158796 3.435205 3.917833 3.417671 8 H 3.917833 3.435205 2.158797 1.088010 2.167343 9 H 3.417763 3.877631 3.390591 2.158290 1.089578 10 H 2.158290 3.390591 3.877629 3.417764 2.156197 11 C 2.564170 1.495804 2.440479 3.735271 4.258230 12 H 3.199409 2.180329 2.997556 4.316372 4.906328 13 H 2.755449 2.180170 3.359460 4.533569 4.810671 14 C 3.735254 2.440477 1.495804 2.564172 3.807325 15 H 4.316445 2.997610 2.180333 3.199375 4.464721 16 S 3.755011 2.509376 2.509401 3.755077 4.654892 17 H 4.533506 3.359431 2.180163 2.755456 4.093056 18 O 3.889679 2.990843 2.990909 3.889844 4.573028 19 O 5.044534 3.766453 3.766455 5.044563 6.040892 6 7 8 9 10 6 C 0.000000 7 H 2.167343 0.000000 8 H 3.417672 5.005806 0.000000 9 H 2.156197 4.313967 2.487426 0.000000 10 H 1.089578 2.487426 4.313968 2.481723 0.000000 11 C 3.807335 2.835824 4.592583 5.342420 4.698048 12 H 4.464724 3.364356 5.115547 5.991002 5.341352 13 H 4.093089 2.629295 5.462592 5.871217 4.806736 14 C 4.258209 4.592564 2.835836 4.698040 5.342392 15 H 4.906374 5.115641 3.364274 5.341330 5.991056 16 S 4.654858 4.291424 4.291528 5.640455 5.640398 17 H 4.810602 5.462517 2.629349 4.806711 5.871129 18 O 4.572944 4.408850 4.409108 5.442799 5.442662 19 O 6.040874 5.457676 5.457724 7.025522 7.025489 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 H 1.103694 1.745547 0.000000 14 C 2.606932 2.992406 3.627354 0.000000 15 H 2.992428 2.966692 4.078505 1.104805 0.000000 16 S 1.793191 2.449413 2.461672 1.793196 2.449408 17 H 3.627347 4.078487 4.579915 1.103695 1.745546 18 O 2.647057 3.596289 2.920154 2.647096 3.596313 19 O 2.688011 2.880642 3.197415 2.687990 2.880594 16 17 18 19 16 S 0.000000 17 H 2.461675 0.000000 18 O 1.445756 2.920199 0.000000 19 O 1.441706 3.197396 2.481644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4184698 0.7439315 0.6673812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7301480475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000418 0.000000 0.000229 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868865942140E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668220 -0.000052566 0.000140164 2 6 -0.000091846 0.000015102 0.001996298 3 6 -0.000091566 -0.000013280 0.001996667 4 6 -0.000667058 0.000052987 0.000142207 5 6 -0.001643202 -0.000005208 -0.002466641 6 6 -0.001643999 0.000003975 -0.002468004 7 1 -0.000050960 -0.000004659 0.000026714 8 1 -0.000050777 0.000004705 0.000027025 9 1 -0.000185287 0.000007413 -0.000391780 10 1 -0.000185398 -0.000007648 -0.000392018 11 6 -0.000231155 0.000432429 0.002239095 12 1 -0.000088308 0.000193738 0.000219416 13 1 -0.000026431 -0.000041108 0.000317591 14 6 -0.000231091 -0.000430471 0.002238682 15 1 -0.000088362 -0.000193496 0.000219462 16 16 0.002171017 -0.000000497 -0.000518406 17 1 -0.000026402 0.000041328 0.000317456 18 8 0.003919043 -0.000001959 0.000230954 19 8 -0.000119996 -0.000000785 -0.003874883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919043 RMS 0.001133293 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004098536 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32715 # 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 -1.830301 1.414831 -0.110997 2 6 0 -0.685019 0.713064 -0.466651 3 6 0 -0.685084 -0.713314 -0.466233 4 6 0 -1.830457 -1.414768 -0.110253 5 6 0 -2.964321 -0.697251 0.303267 6 6 0 -2.964236 0.697658 0.302923 7 1 0 -1.837850 2.502828 -0.109270 8 1 0 -1.838128 -2.502763 -0.107957 9 1 0 -3.846223 -1.240557 0.641250 10 1 0 -3.846063 1.241238 0.640659 11 6 0 0.679712 1.304928 -0.622873 12 1 0 0.951813 1.492526 -1.677128 13 1 0 0.783860 2.288490 -0.132619 14 6 0 0.679604 -1.305391 -0.622004 15 1 0 0.951732 -1.493738 -1.676119 16 16 0 1.645549 -0.000016 0.136857 17 1 0 0.783648 -2.288626 -0.131070 18 8 0 1.400789 0.000501 1.561728 19 8 0 3.009901 -0.000250 -0.329431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389474 0.000000 3 C 2.442686 1.426378 0.000000 4 C 2.829600 2.442687 1.389475 0.000000 5 C 2.432799 2.788724 2.405683 1.404093 0.000000 6 C 1.404093 2.405683 2.788723 2.432799 1.394909 7 H 1.088024 2.158703 3.435093 3.917603 3.417547 8 H 3.917603 3.435093 2.158704 1.088024 2.167323 9 H 3.417734 3.877795 3.390767 2.158337 1.089571 10 H 2.158337 3.390768 3.877792 3.417734 2.156164 11 C 2.564031 1.495726 2.441414 3.736372 4.259745 12 H 3.193581 2.179916 3.001904 4.318389 4.904406 13 H 2.756371 2.179713 3.358559 4.533131 4.811809 14 C 3.736357 2.441412 1.495726 2.564032 3.808432 15 H 4.318459 3.001956 2.179920 3.193548 4.459577 16 S 3.760951 2.510827 2.510849 3.761011 4.665269 17 H 4.533070 3.358532 2.179706 2.756376 4.094923 18 O 3.903624 2.995440 2.995501 3.903775 4.596169 19 O 5.047546 3.765644 3.765646 5.047570 6.047929 6 7 8 9 10 6 C 0.000000 7 H 2.167322 0.000000 8 H 3.417548 5.005591 0.000000 9 H 2.156164 4.313904 2.487352 0.000000 10 H 1.089571 2.487352 4.313904 2.481795 0.000000 11 C 3.808442 2.834938 4.593818 5.344304 4.699277 12 H 4.459580 3.355758 5.119414 5.988804 5.334313 13 H 4.094956 2.630561 5.461825 5.872879 4.809457 14 C 4.259726 4.593801 2.834946 4.699269 5.344278 15 H 4.904450 5.119505 3.355679 5.334292 5.988856 16 S 4.665237 4.296379 4.296473 5.652691 5.652639 17 H 4.811743 5.461754 2.630609 4.809432 5.872796 18 O 4.596091 4.420708 4.420946 5.469793 5.469666 19 O 6.047913 5.460271 5.460312 7.034701 7.034672 11 12 13 14 15 11 C 0.000000 12 H 1.104846 0.000000 13 H 1.103898 1.745645 0.000000 14 C 2.610320 3.002620 3.628547 0.000000 15 H 3.002641 2.986264 4.088499 1.104846 0.000000 16 S 1.792459 2.449386 2.460159 1.792463 2.449382 17 H 3.628540 4.088482 4.577116 1.103898 1.745644 18 O 2.644611 3.594149 2.913127 2.644645 3.594169 19 O 2.686890 2.877567 3.198801 2.686871 2.877522 16 17 18 19 16 S 0.000000 17 H 2.460161 0.000000 18 O 1.445740 2.913165 0.000000 19 O 1.441833 3.198783 2.483088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4238657 0.7419849 0.6651596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6338147023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000419 0.000000 0.000195 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874705752872E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688503 -0.000052591 0.000086671 2 6 -0.000145885 0.000009929 0.001863909 3 6 -0.000145646 -0.000008326 0.001864245 4 6 -0.000687510 0.000052933 0.000088585 5 6 -0.001580016 -0.000006804 -0.002369498 6 6 -0.001580714 0.000005652 -0.002370784 7 1 -0.000053545 -0.000004629 0.000019869 8 1 -0.000053392 0.000004667 0.000020159 9 1 -0.000175143 0.000006899 -0.000373203 10 1 -0.000175237 -0.000007117 -0.000373427 11 6 -0.000253581 0.000345945 0.002117011 12 1 -0.000082438 0.000166660 0.000203858 13 1 -0.000026612 -0.000037824 0.000290131 14 6 -0.000253514 -0.000344135 0.002116487 15 1 -0.000082487 -0.000166424 0.000203876 16 16 0.002078690 -0.000000436 -0.000306940 17 1 -0.000026578 0.000038014 0.000289986 18 8 0.004115228 -0.000001719 0.000345257 19 8 -0.000183116 -0.000000694 -0.003716190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115228 RMS 0.001104240 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003803351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.57151 # 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 -1.833464 1.414704 -0.110733 2 6 0 -0.685687 0.713044 -0.458264 3 6 0 -0.685752 -0.713287 -0.457844 4 6 0 -1.833616 -1.414639 -0.109980 5 6 0 -2.971577 -0.697217 0.292468 6 6 0 -2.971495 0.697618 0.292118 7 1 0 -1.840821 2.502714 -0.108361 8 1 0 -1.841090 -2.502646 -0.107033 9 1 0 -3.856808 -1.240603 0.621477 10 1 0 -3.856654 1.241274 0.620875 11 6 0 0.678459 1.306359 -0.613216 12 1 0 0.947560 1.501369 -1.666969 13 1 0 0.782373 2.287057 -0.116809 14 6 0 0.678352 -1.306814 -0.612349 15 1 0 0.947476 -1.502569 -1.665958 16 16 0 1.649061 -0.000016 0.136454 17 1 0 0.782163 -2.287182 -0.115268 18 8 0 1.415351 0.000495 1.563150 19 8 0 3.009265 -0.000252 -0.342213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389423 0.000000 3 C 2.442555 1.426331 0.000000 4 C 2.829343 2.442556 1.389423 0.000000 5 C 2.432711 2.788858 2.405873 1.404142 0.000000 6 C 1.404142 2.405874 2.788856 2.432711 1.394835 7 H 1.088037 2.158630 3.434965 3.917360 3.417430 8 H 3.917360 3.434965 2.158630 1.088037 2.167297 9 H 3.417705 3.877962 3.390958 2.158385 1.089564 10 H 2.158385 3.390958 3.877959 3.417705 2.156145 11 C 2.563979 1.495636 2.442167 3.737325 4.261144 12 H 3.188021 2.179431 3.005726 4.319983 4.902327 13 H 2.757470 2.179290 3.357641 4.532769 4.813059 14 C 3.737312 2.442166 1.495636 2.563979 3.809500 15 H 4.320050 3.005776 2.179435 3.187989 4.454548 16 S 3.767030 2.512607 2.512627 3.767085 4.675546 17 H 4.532713 3.357616 2.179284 2.757473 4.096926 18 O 3.918759 3.001367 3.001422 3.918898 4.620236 19 O 5.050516 3.764961 3.764962 5.050536 6.054672 6 7 8 9 10 6 C 0.000000 7 H 2.167297 0.000000 8 H 3.417430 5.005360 0.000000 9 H 2.156144 4.313848 2.487288 0.000000 10 H 1.089564 2.487287 4.313849 2.481877 0.000000 11 C 3.809509 2.834240 4.594875 5.346039 4.700475 12 H 4.454551 3.347688 5.122705 5.986430 5.327509 13 H 4.096957 2.632057 5.461127 5.874645 4.812318 14 C 4.261126 4.594860 2.834246 4.700467 5.346015 15 H 4.902369 5.122792 3.347612 5.327488 5.986480 16 S 4.675517 4.301496 4.301581 5.664707 5.664659 17 H 4.812997 5.461061 2.632100 4.812294 5.874567 18 O 4.620164 4.433700 4.433919 5.497521 5.497404 19 O 6.054658 5.462861 5.462896 7.043446 7.043420 11 12 13 14 15 11 C 0.000000 12 H 1.104916 0.000000 13 H 1.104077 1.745734 0.000000 14 C 2.613173 3.011742 3.629364 0.000000 15 H 3.011762 3.003939 4.097363 1.104916 0.000000 16 S 1.791839 2.449203 2.458860 1.791843 2.449199 17 H 3.629358 4.097347 4.574239 1.104077 1.745733 18 O 2.642888 3.592369 2.907110 2.642919 3.592388 19 O 2.685764 2.874104 3.200256 2.685746 2.874062 16 17 18 19 16 S 0.000000 17 H 2.458862 0.000000 18 O 1.445711 2.907143 0.000000 19 O 1.441970 3.200239 2.484143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4288900 0.7399504 0.6629436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5303107831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000416 0.000000 0.000172 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880363896947E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.73D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695312 -0.000051981 0.000040041 2 6 -0.000181937 0.000006047 0.001753577 3 6 -0.000181725 -0.000004608 0.001753884 4 6 -0.000694454 0.000052261 0.000041831 5 6 -0.001512269 -0.000007986 -0.002280073 6 6 -0.001512884 0.000006892 -0.002281279 7 1 -0.000054966 -0.000004531 0.000013492 8 1 -0.000054835 0.000004562 0.000013764 9 1 -0.000165329 0.000006434 -0.000356247 10 1 -0.000165411 -0.000006638 -0.000356456 11 6 -0.000267055 0.000287433 0.002027131 12 1 -0.000077200 0.000148250 0.000193224 13 1 -0.000027051 -0.000035847 0.000270925 14 6 -0.000266987 -0.000285734 0.002026557 15 1 -0.000077247 -0.000148020 0.000193226 16 16 0.001987196 -0.000000380 -0.000153640 17 1 -0.000027015 0.000036015 0.000270775 18 8 0.004220030 -0.000001529 0.000412697 19 8 -0.000245549 -0.000000640 -0.003583430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004220030 RMS 0.001077220 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003624378 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.81588 # 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 -1.836735 1.414572 -0.110664 2 6 0 -0.686516 0.713011 -0.450113 3 6 0 -0.686580 -0.713247 -0.449692 4 6 0 -1.836883 -1.414506 -0.109903 5 6 0 -2.978719 -0.697190 0.281757 6 6 0 -2.978639 0.697586 0.281402 7 1 0 -1.843938 2.502594 -0.107766 8 1 0 -1.844200 -2.502525 -0.106422 9 1 0 -3.867103 -1.240652 0.602003 10 1 0 -3.866954 1.241314 0.601389 11 6 0 0.677122 1.307608 -0.603651 12 1 0 0.943434 1.509593 -1.656894 13 1 0 0.780811 2.285579 -0.101491 14 6 0 0.677016 -1.308056 -0.602787 15 1 0 0.943347 -1.510781 -1.655883 16 16 0 1.652514 -0.000017 0.136269 17 1 0 0.780603 -2.285694 -0.099959 18 8 0 1.430599 0.000490 1.564808 19 8 0 3.008394 -0.000255 -0.354935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389395 0.000000 3 C 2.442419 1.426258 0.000000 4 C 2.829078 2.442420 1.389395 0.000000 5 C 2.432624 2.788995 2.406071 1.404183 0.000000 6 C 1.404183 2.406071 2.788993 2.432624 1.394776 7 H 1.088049 2.158572 3.434825 3.917107 3.417319 8 H 3.917107 3.434826 2.158573 1.088049 2.167268 9 H 3.417675 3.878128 3.391157 2.158432 1.089558 10 H 2.158432 3.391157 3.878126 3.417675 2.156136 11 C 2.563973 1.495537 2.442794 3.738170 4.262433 12 H 3.182639 2.178899 3.009202 4.321307 4.900157 13 H 2.758675 2.178889 3.356701 4.532442 4.814339 14 C 3.738158 2.442793 1.495536 2.563972 3.810508 15 H 4.321371 3.009249 2.178903 3.182609 4.449604 16 S 3.773181 2.514620 2.514638 3.773231 4.685673 17 H 4.532389 3.356677 2.178883 2.758678 4.098970 18 O 3.934756 3.008283 3.008335 3.934884 4.644896 19 O 5.053383 3.764328 3.764328 5.053401 6.061074 6 7 8 9 10 6 C 0.000000 7 H 2.167268 0.000000 8 H 3.417319 5.005119 0.000000 9 H 2.156136 4.313799 2.487233 0.000000 10 H 1.089558 2.487232 4.313799 2.481966 0.000000 11 C 3.810516 2.833661 4.595805 5.347637 4.701611 12 H 4.449607 3.339953 5.125618 5.983956 5.320869 13 H 4.098999 2.633713 5.460463 5.876421 4.815211 14 C 4.262417 4.595792 2.833667 4.701604 5.347615 15 H 4.900197 5.125700 3.339881 5.320850 5.984004 16 S 4.685647 4.306714 4.306792 5.676465 5.676422 17 H 4.814281 5.460401 2.633753 4.815189 5.876348 18 O 4.644831 4.447541 4.447742 5.525674 5.525567 19 O 6.061062 5.465388 5.465418 7.051722 7.051699 11 12 13 14 15 11 C 0.000000 12 H 1.105007 0.000000 13 H 1.104239 1.745817 0.000000 14 C 2.615664 3.020143 3.629915 0.000000 15 H 3.020163 3.020374 4.105472 1.105007 0.000000 16 S 1.791299 2.448907 2.457711 1.791302 2.448904 17 H 3.629909 4.105456 4.571274 1.104239 1.745816 18 O 2.641684 3.590833 2.901794 2.641713 3.590849 19 O 2.684621 2.870330 3.201780 2.684604 2.870291 16 17 18 19 16 S 0.000000 17 H 2.457713 0.000000 18 O 1.445673 2.901824 0.000000 19 O 1.442114 3.201765 2.484925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4335984 0.7378703 0.6607488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4224399952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885858508615E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.51D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.85D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.34D-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 -0.000692316 -0.000051150 0.000000638 2 6 -0.000205361 0.000003161 0.001659403 3 6 -0.000205174 -0.000001845 0.001659686 4 6 -0.000691565 0.000051379 0.000002304 5 6 -0.001442871 -0.000008914 -0.002197454 6 6 -0.001443417 0.000007862 -0.002198581 7 1 -0.000055446 -0.000004420 0.000007902 8 1 -0.000055332 0.000004445 0.000008156 9 1 -0.000155900 0.000006029 -0.000340804 10 1 -0.000155971 -0.000006223 -0.000340999 11 6 -0.000274159 0.000248096 0.001958824 12 1 -0.000072471 0.000135767 0.000185940 13 1 -0.000027596 -0.000034798 0.000257337 14 6 -0.000274092 -0.000246485 0.001958238 15 1 -0.000072515 -0.000135544 0.000185933 16 16 0.001898009 -0.000000330 -0.000042918 17 1 -0.000027560 0.000034952 0.000257189 18 8 0.004259564 -0.000001377 0.000447043 19 8 -0.000305829 -0.000000605 -0.003467838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259564 RMS 0.001050775 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003526246 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 = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 8.06027 # 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 -1.840071 1.414437 -0.110768 2 6 0 -0.687462 0.712966 -0.442160 3 6 0 -0.687525 -0.713196 -0.441737 4 6 0 -1.840216 -1.414370 -0.110000 5 6 0 -2.985722 -0.697169 0.271129 6 6 0 -2.985644 0.697560 0.270769 7 1 0 -1.847156 2.502470 -0.107454 8 1 0 -1.847412 -2.502400 -0.106097 9 1 0 -3.877099 -1.240703 0.582803 10 1 0 -3.876955 1.241355 0.582179 11 6 0 0.675724 1.308738 -0.594114 12 1 0 0.939435 1.517438 -1.646813 13 1 0 0.779173 2.284052 -0.086436 14 6 0 0.675618 -1.309178 -0.593253 15 1 0 0.939346 -1.518613 -1.645801 16 16 0 1.655901 -0.000017 0.136248 17 1 0 0.778967 -2.284157 -0.084912 18 8 0 1.446341 0.000485 1.566607 19 8 0 3.007285 -0.000257 -0.367621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389385 0.000000 3 C 2.442279 1.426162 0.000000 4 C 2.828808 2.442280 1.389385 0.000000 5 C 2.432538 2.789133 2.406272 1.404215 0.000000 6 C 1.404215 2.406273 2.789131 2.432538 1.394729 7 H 1.088061 2.158528 3.434676 3.916848 3.417214 8 H 3.916847 3.434677 2.158528 1.088061 2.167235 9 H 3.417644 3.878293 3.391361 2.158478 1.089552 10 H 2.158478 3.391361 3.878291 3.417644 2.156136 11 C 2.563986 1.495430 2.443335 3.738936 4.263625 12 H 3.177373 2.178338 3.012463 4.322471 4.897943 13 H 2.759939 2.178501 3.355732 4.532116 4.815596 14 C 3.738926 2.443334 1.495430 2.563985 3.811446 15 H 4.322531 3.012508 2.178342 3.177344 4.444721 16 S 3.779355 2.516794 2.516811 3.779400 4.695623 17 H 4.532067 3.355710 2.178495 2.759942 4.100997 18 O 3.951374 3.015939 3.015986 3.951491 4.669921 19 O 5.056105 3.763695 3.763695 5.056120 6.067110 6 7 8 9 10 6 C 0.000000 7 H 2.167235 0.000000 8 H 3.417214 5.004871 0.000000 9 H 2.156136 4.313754 2.487186 0.000000 10 H 1.089552 2.487185 4.313754 2.482058 0.000000 11 C 3.811454 2.833153 4.596646 5.349111 4.702669 12 H 4.444724 3.332417 5.128296 5.981432 5.314343 13 H 4.101024 2.635479 5.459804 5.878150 4.818069 14 C 4.263611 4.596635 2.833157 4.702662 5.349091 15 H 4.897981 5.128373 3.332348 5.314325 5.981477 16 S 4.695599 4.311988 4.312059 5.687952 5.687913 17 H 4.815542 5.459746 2.635516 4.818048 5.878083 18 O 4.669861 4.462010 4.462195 5.554046 5.553948 19 O 6.067100 5.467808 5.467833 7.059515 7.059496 11 12 13 14 15 11 C 0.000000 12 H 1.105112 0.000000 13 H 1.104389 1.745897 0.000000 14 C 2.617916 3.028093 3.630273 0.000000 15 H 3.028111 3.036052 4.113093 1.105112 0.000000 16 S 1.790815 2.448530 2.456667 1.790818 2.448527 17 H 3.630267 4.113078 4.568209 1.104389 1.745896 18 O 2.640851 3.589452 2.896953 2.640876 3.589467 19 O 2.683457 2.866310 3.203375 2.683441 2.866273 16 17 18 19 16 S 0.000000 17 H 2.456668 0.000000 18 O 1.445629 2.896980 0.000000 19 O 1.442263 3.203361 2.485515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4380374 0.7357738 0.6585847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3121784869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891199690491E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.24D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682291 -0.000050260 -0.000031980 2 6 -0.000219948 0.000001046 0.001577314 3 6 -0.000219781 0.000000173 0.001577574 4 6 -0.000681629 0.000050445 -0.000030430 5 6 -0.001373645 -0.000009644 -0.002120706 6 6 -0.001374132 0.000008625 -0.002121757 7 1 -0.000055199 -0.000004311 0.000003189 8 1 -0.000055100 0.000004331 0.000003424 9 1 -0.000146873 0.000005687 -0.000326693 10 1 -0.000146935 -0.000005873 -0.000326875 11 6 -0.000276808 0.000221633 0.001904549 12 1 -0.000068183 0.000127263 0.000180859 13 1 -0.000028130 -0.000034376 0.000247477 14 6 -0.000276745 -0.000220092 0.001903974 15 1 -0.000068225 -0.000127049 0.000180849 16 16 0.001811642 -0.000000286 0.000036867 17 1 -0.000028094 0.000034522 0.000247334 18 8 0.004253156 -0.000001251 0.000458317 19 8 -0.000363080 -0.000000585 -0.003363285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253156 RMS 0.001024361 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483561 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 = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.30467 # 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 -1.843443 1.414300 -0.111023 2 6 0 -0.688492 0.712913 -0.434371 3 6 0 -0.688555 -0.713137 -0.433948 4 6 0 -1.843584 -1.414232 -0.110246 5 6 0 -2.992574 -0.697153 0.260575 6 6 0 -2.992499 0.697540 0.260210 7 1 0 -1.850437 2.502344 -0.107391 8 1 0 -1.850687 -2.502273 -0.106020 9 1 0 -3.886797 -1.240755 0.563846 10 1 0 -3.886658 1.241397 0.563211 11 6 0 0.674282 1.309792 -0.584561 12 1 0 0.935559 1.525074 -1.636661 13 1 0 0.777460 2.282466 -0.071481 14 6 0 0.674176 -1.310224 -0.583703 15 1 0 0.935467 -1.526236 -1.635650 16 16 0 1.659221 -0.000018 0.136352 17 1 0 0.777256 -2.282562 -0.069966 18 8 0 1.462440 0.000481 1.568478 19 8 0 3.005938 -0.000259 -0.380287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389392 0.000000 3 C 2.442138 1.426050 0.000000 4 C 2.828533 2.442139 1.389392 0.000000 5 C 2.432452 2.789271 2.406475 1.404240 0.000000 6 C 1.404240 2.406476 2.789269 2.432452 1.394693 7 H 1.088072 2.158494 3.434520 3.916583 3.417113 8 H 3.916583 3.434521 2.158494 1.088072 2.167200 9 H 3.417611 3.878455 3.391567 2.158522 1.089546 10 H 2.158522 3.391568 3.878453 3.417611 2.156143 11 C 2.564000 1.495318 2.443819 3.739643 4.264730 12 H 3.172175 2.177762 3.015602 4.323551 4.895715 13 H 2.761233 2.178118 3.354730 4.531771 4.816798 14 C 3.739634 2.443818 1.495317 2.564000 3.812311 15 H 4.323608 3.015643 2.177766 3.172148 4.439882 16 S 3.785518 2.519078 2.519094 3.785559 4.705383 17 H 4.531725 3.354710 2.178113 2.761235 4.102974 18 O 3.968434 3.024149 3.024192 3.968542 4.695153 19 O 5.058654 3.763025 3.763024 5.058667 6.072768 6 7 8 9 10 6 C 0.000000 7 H 2.167199 0.000000 8 H 3.417113 5.004617 0.000000 9 H 2.156143 4.313712 2.487145 0.000000 10 H 1.089546 2.487145 4.313712 2.482152 0.000000 11 C 3.812318 2.832680 4.597424 5.350474 4.703640 12 H 4.439884 3.324981 5.130843 5.978893 5.307889 13 H 4.102999 2.637324 5.459128 5.879798 4.820856 14 C 4.264717 4.597414 2.832684 4.703634 5.350457 15 H 4.895751 5.130916 3.324916 5.307873 5.978936 16 S 4.705362 4.317283 4.317347 5.699167 5.699131 17 H 4.816749 5.459074 2.637358 4.820837 5.879736 18 O 4.695097 4.476943 4.477113 5.582499 5.582409 19 O 6.072759 5.470089 5.470111 7.066825 7.066809 11 12 13 14 15 11 C 0.000000 12 H 1.105227 0.000000 13 H 1.104532 1.745974 0.000000 14 C 2.620016 3.035780 3.630490 0.000000 15 H 3.035797 3.051311 4.120413 1.105227 0.000000 16 S 1.790370 2.448095 2.455693 1.790372 2.448092 17 H 3.630484 4.120398 4.565028 1.104532 1.745974 18 O 2.640278 3.588162 2.892425 2.640301 3.588175 19 O 2.682272 2.862095 3.205045 2.682257 2.862061 16 17 18 19 16 S 0.000000 17 H 2.455695 0.000000 18 O 1.445582 2.892449 0.000000 19 O 1.442416 3.205032 2.485975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4422441 0.7336807 0.6564570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2009058111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896393509446E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667334 -0.000049356 -0.000058564 2 6 -0.000228365 -0.000000477 0.001504449 3 6 -0.000228214 0.000001619 0.001504689 4 6 -0.000666748 0.000049507 -0.000057126 5 6 -0.001305681 -0.000010221 -0.002048943 6 6 -0.001306116 0.000009226 -0.002049919 7 1 -0.000054409 -0.000004209 -0.000000690 8 1 -0.000054321 0.000004225 -0.000000471 9 1 -0.000138256 0.000005404 -0.000313734 10 1 -0.000138312 -0.000005582 -0.000313902 11 6 -0.000276351 0.000203677 0.001859130 12 1 -0.000064283 0.000121368 0.000177190 13 1 -0.000028590 -0.000034378 0.000240020 14 6 -0.000276295 -0.000202196 0.001858581 15 1 -0.000064322 -0.000121161 0.000177180 16 16 0.001728297 -0.000000246 0.000094193 17 1 -0.000028555 0.000034517 0.000239881 18 8 0.004214718 -0.000001144 0.000453668 19 8 -0.000416863 -0.000000572 -0.003265630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214718 RMS 0.000997846 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003481064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.54907 # 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 -1.846826 1.414161 -0.111407 2 6 0 -0.689585 0.712853 -0.426721 3 6 0 -0.689646 -0.713071 -0.426296 4 6 0 -1.846964 -1.414093 -0.110624 5 6 0 -2.999270 -0.697142 0.250083 6 6 0 -2.999197 0.697523 0.249713 7 1 0 -1.853754 2.502215 -0.107543 8 1 0 -1.853999 -2.502144 -0.106159 9 1 0 -3.896206 -1.240808 0.545098 10 1 0 -3.896071 1.241439 0.544453 11 6 0 0.672807 1.310800 -0.574960 12 1 0 0.931797 1.532616 -1.626396 13 1 0 0.775674 2.280816 -0.056517 14 6 0 0.672701 -1.311224 -0.574104 15 1 0 0.931703 -1.533767 -1.625384 16 16 0 1.662474 -0.000018 0.136552 17 1 0 0.775472 -2.280902 -0.055011 18 8 0 1.478800 0.000477 1.570370 19 8 0 3.004354 -0.000261 -0.392943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389411 0.000000 3 C 2.441995 1.425924 0.000000 4 C 2.828254 2.441996 1.389412 0.000000 5 C 2.432366 2.789408 2.406679 1.404256 0.000000 6 C 1.404256 2.406680 2.789407 2.432366 1.394666 7 H 1.088083 2.158468 3.434359 3.916315 3.417015 8 H 3.916315 3.434359 2.158468 1.088083 2.167161 9 H 3.417575 3.878614 3.391775 2.158562 1.089541 10 H 2.158562 3.391775 3.878612 3.417575 2.156155 11 C 2.564004 1.495201 2.444265 3.740307 4.265756 12 H 3.167013 2.177180 3.018680 4.324601 4.893495 13 H 2.762537 2.177738 3.353694 4.531391 4.817929 14 C 3.740298 2.444265 1.495201 2.564003 3.813103 15 H 4.324654 3.018719 2.177183 3.166988 4.435073 16 S 3.791646 2.521437 2.521451 3.791683 4.714947 17 H 4.531349 3.353674 2.177733 2.762540 4.104882 18 O 3.985809 3.032779 3.032819 3.985907 4.720481 19 O 5.061008 3.762294 3.762293 5.061019 6.078045 6 7 8 9 10 6 C 0.000000 7 H 2.167160 0.000000 8 H 3.417015 5.004359 0.000000 9 H 2.156155 4.313673 2.487110 0.000000 10 H 1.089541 2.487110 4.313673 2.482247 0.000000 11 C 3.813110 2.832218 4.598158 5.351739 4.704524 12 H 4.435074 3.317579 5.133329 5.976361 5.301480 13 H 4.104905 2.639226 5.458420 5.881347 4.823554 14 C 4.265745 4.598149 2.832221 4.704518 5.351724 15 H 4.893528 5.133397 3.317519 5.301465 5.976401 16 S 4.714928 4.322571 4.322629 5.710113 5.710081 17 H 4.817884 5.458370 2.639258 4.823537 5.881290 18 O 4.720431 4.492216 4.492372 5.610941 5.610859 19 O 6.078037 5.472208 5.472225 7.073656 7.073641 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 H 1.104670 1.746051 0.000000 14 C 2.622023 3.043333 3.630599 0.000000 15 H 3.043349 3.066383 4.127557 1.105349 0.000000 16 S 1.789953 2.447620 2.454770 1.789956 2.447617 17 H 3.630593 4.127543 4.561718 1.104670 1.746051 18 O 2.639888 3.586917 2.888095 2.639910 3.586930 19 O 2.681067 2.857728 3.206791 2.681053 2.857697 16 17 18 19 16 S 0.000000 17 H 2.454771 0.000000 18 O 1.445535 2.888117 0.000000 19 O 1.442569 3.206779 2.486345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4462476 0.7316042 0.6543692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0895811375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901444017618E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=4.14D-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 -0.000649014 -0.000048458 -0.000079954 2 6 -0.000232470 -0.000001557 0.001438761 3 6 -0.000232335 0.000002635 0.001438985 4 6 -0.000648494 0.000048580 -0.000078627 5 6 -0.001239602 -0.000010693 -0.001981380 6 6 -0.001239992 0.000009719 -0.001982287 7 1 -0.000053223 -0.000004116 -0.000003822 8 1 -0.000053145 0.000004128 -0.000003620 9 1 -0.000130047 0.000005169 -0.000301753 10 1 -0.000130096 -0.000005342 -0.000301908 11 6 -0.000273737 0.000191253 0.001819091 12 1 -0.000060726 0.000117139 0.000174398 13 1 -0.000028941 -0.000034659 0.000234059 14 6 -0.000273686 -0.000189824 0.001818575 15 1 -0.000060762 -0.000116940 0.000174389 16 16 0.001648032 -0.000000213 0.000135217 17 1 -0.000028908 0.000034793 0.000233928 18 8 0.004154109 -0.000001050 0.000438142 19 8 -0.000466963 -0.000000564 -0.003172194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154109 RMS 0.000971263 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003509397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.79347 # 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 -1.850205 1.414021 -0.111903 2 6 0 -0.690723 0.712787 -0.419188 3 6 0 -0.690784 -0.713000 -0.418762 4 6 0 -1.850340 -1.413952 -0.111113 5 6 0 -3.005808 -0.697135 0.239644 6 6 0 -3.005737 0.697511 0.239269 7 1 0 -1.857084 2.502085 -0.107877 8 1 0 -1.857323 -2.502013 -0.106480 9 1 0 -3.905335 -1.240860 0.526530 10 1 0 -3.905204 1.241482 0.525875 11 6 0 0.671308 1.311780 -0.565291 12 1 0 0.928143 1.540143 -1.615988 13 1 0 0.773822 2.279096 -0.041473 14 6 0 0.671203 -1.312197 -0.564439 15 1 0 0.928046 -1.541281 -1.614976 16 16 0 1.665660 -0.000019 0.136826 17 1 0 0.773622 -2.279173 -0.039974 18 8 0 1.495351 0.000473 1.572245 19 8 0 3.002534 -0.000264 -0.405593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389443 0.000000 3 C 2.441851 1.425788 0.000000 4 C 2.827973 2.441852 1.389443 0.000000 5 C 2.432279 2.789545 2.406883 1.404266 0.000000 6 C 1.404266 2.406884 2.789544 2.432279 1.394646 7 H 1.088094 2.158448 3.434193 3.916044 3.416921 8 H 3.916044 3.434193 2.158449 1.088094 2.167119 9 H 3.417536 3.878770 3.391984 2.158600 1.089537 10 H 2.158600 3.391984 3.878768 3.417536 2.156172 11 C 2.563990 1.495081 2.444688 3.740936 4.266714 12 H 3.161865 2.176597 3.021742 4.325655 4.891293 13 H 2.763843 2.177356 3.352619 4.530968 4.818981 14 C 3.740929 2.444688 1.495081 2.563989 3.813825 15 H 4.325704 3.021779 2.176600 3.161842 4.430283 16 S 3.797720 2.523843 2.523855 3.797754 4.724315 17 H 4.530929 3.352601 2.177351 2.763846 4.106716 18 O 4.003401 3.041730 3.041766 4.003492 4.745832 19 O 5.063154 3.761486 3.761485 5.063163 6.082938 6 7 8 9 10 6 C 0.000000 7 H 2.167119 0.000000 8 H 3.416921 5.004098 0.000000 9 H 2.156172 4.313635 2.487079 0.000000 10 H 1.089537 2.487079 4.313635 2.482342 0.000000 11 C 3.813831 2.831752 4.598859 5.352916 4.705322 12 H 4.430284 3.310169 5.135802 5.973849 5.295094 13 H 4.106737 2.641173 5.457669 5.882790 4.826159 14 C 4.266703 4.598851 2.831754 4.705317 5.352903 15 H 4.891325 5.135865 3.310113 5.295080 5.973887 16 S 4.724297 4.327831 4.327884 5.720799 5.720770 17 H 4.818939 5.457623 2.641203 4.826143 5.882738 18 O 4.745786 4.507738 4.507880 5.639313 5.639237 19 O 6.082931 5.474145 5.474160 7.080014 7.080001 11 12 13 14 15 11 C 0.000000 12 H 1.105476 0.000000 13 H 1.104805 1.746128 0.000000 14 C 2.623977 3.050838 3.630620 0.000000 15 H 3.050854 3.081424 4.134607 1.105476 0.000000 16 S 1.789558 2.447117 2.453880 1.789561 2.447115 17 H 3.630615 4.134594 4.558268 1.104805 1.746128 18 O 2.639628 3.585685 2.883889 2.639648 3.585696 19 O 2.679846 2.853245 3.208617 2.679833 2.853216 16 17 18 19 16 S 0.000000 17 H 2.453881 0.000000 18 O 1.445488 2.883909 0.000000 19 O 1.442724 3.208606 2.486653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4500708 0.7295532 0.6523233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9788692238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906354253676E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628450 -0.000047565 -0.000096978 2 6 -0.000233573 -0.000002283 0.001378761 3 6 -0.000233451 0.000003305 0.001378968 4 6 -0.000627985 0.000047663 -0.000095752 5 6 -0.001175758 -0.000011063 -0.001917343 6 6 -0.001176104 0.000010108 -0.001918177 7 1 -0.000051758 -0.000004028 -0.000006317 8 1 -0.000051689 0.000004037 -0.000006130 9 1 -0.000122232 0.000004975 -0.000290598 10 1 -0.000122275 -0.000005142 -0.000290742 11 6 -0.000269631 0.000182351 0.001782156 12 1 -0.000057471 0.000113944 0.000172127 13 1 -0.000029170 -0.000035121 0.000228991 14 6 -0.000269585 -0.000180971 0.001781677 15 1 -0.000057505 -0.000113752 0.000172121 16 16 0.001570827 -0.000000184 0.000164367 17 1 -0.000029140 0.000035251 0.000228867 18 8 0.004078264 -0.000000967 0.000415300 19 8 -0.000513314 -0.000000558 -0.003081296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078264 RMS 0.000944695 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003560252 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 9.03788 # 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 -1.853566 1.413879 -0.112496 2 6 0 -0.691895 0.712717 -0.411754 3 6 0 -0.691955 -0.712925 -0.411327 4 6 0 -1.853699 -1.413810 -0.111699 5 6 0 -3.012188 -0.697131 0.229248 6 6 0 -3.012119 0.697502 0.228868 7 1 0 -1.860409 2.501954 -0.108366 8 1 0 -1.860644 -2.501881 -0.106958 9 1 0 -3.914195 -1.240912 0.508114 10 1 0 -3.914067 1.241524 0.507451 11 6 0 0.669792 1.312747 -0.555543 12 1 0 0.924587 1.547704 -1.605418 13 1 0 0.771907 2.277301 -0.026301 14 6 0 0.669687 -1.313156 -0.554693 15 1 0 0.924488 -1.548830 -1.604406 16 16 0 1.668778 -0.000019 0.137157 17 1 0 0.771709 -2.277368 -0.024811 18 8 0 1.512044 0.000469 1.574076 19 8 0 3.000481 -0.000266 -0.418238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389483 0.000000 3 C 2.441708 1.425643 0.000000 4 C 2.827689 2.441708 1.389484 0.000000 5 C 2.432192 2.789681 2.407087 1.404269 0.000000 6 C 1.404269 2.407087 2.789680 2.432192 1.394633 7 H 1.088104 2.158434 3.434024 3.915771 3.416829 8 H 3.915771 3.434024 2.158434 1.088104 2.167074 9 H 3.417494 3.878923 3.392193 2.158635 1.089532 10 H 2.158635 3.392193 3.878921 3.417494 2.156193 11 C 2.563953 1.494959 2.445097 3.741539 4.267609 12 H 3.156717 2.176017 3.024815 4.326735 4.889119 13 H 2.765146 2.176972 3.351505 4.530496 4.819950 14 C 3.741533 2.445097 1.494958 2.563952 3.814479 15 H 4.326780 3.024849 2.176020 3.156696 4.425505 16 S 3.803728 2.526277 2.526288 3.803759 4.733486 17 H 4.530460 3.351488 2.176968 2.765149 4.108475 18 O 4.021143 3.050929 3.050963 4.021225 4.771152 19 O 5.065083 3.760589 3.760588 5.065090 6.087450 6 7 8 9 10 6 C 0.000000 7 H 2.167074 0.000000 8 H 3.416829 5.003836 0.000000 9 H 2.156193 4.313598 2.487052 0.000000 10 H 1.089532 2.487052 4.313598 2.482436 0.000000 11 C 3.814485 2.831272 4.599535 5.354015 4.706038 12 H 4.425506 3.302721 5.138291 5.971366 5.288718 13 H 4.108494 2.643159 5.456868 5.884128 4.828672 14 C 4.267599 4.599528 2.831274 4.706033 5.354003 15 H 4.889149 5.138350 3.302669 5.288706 5.971402 16 S 4.733471 4.333049 4.333097 5.731231 5.731205 17 H 4.819912 5.456826 2.643187 4.828658 5.884081 18 O 4.771110 4.523437 4.523567 5.667572 5.667503 19 O 6.087445 5.475891 5.475903 7.085907 7.085896 11 12 13 14 15 11 C 0.000000 12 H 1.105605 0.000000 13 H 1.104938 1.746205 0.000000 14 C 2.625903 3.058352 3.630568 0.000000 15 H 3.058366 3.096534 4.141614 1.105605 0.000000 16 S 1.789179 2.446597 2.453015 1.789181 2.446594 17 H 3.630563 4.141602 4.554669 1.104939 1.746205 18 O 2.639459 3.584442 2.879753 2.639477 3.584452 19 O 2.678613 2.848674 3.210525 2.678601 2.848647 16 17 18 19 16 S 0.000000 17 H 2.453016 0.000000 18 O 1.445442 2.879771 0.000000 19 O 1.442878 3.210515 2.486918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4537315 0.7275336 0.6503203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8692293803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000381 0.000000 0.000167 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911126737489E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606473 -0.000046677 -0.000110369 2 6 -0.000232577 -0.000002741 0.001323334 3 6 -0.000232466 0.000003713 0.001323523 4 6 -0.000606060 0.000046755 -0.000109242 5 6 -0.001114295 -0.000011357 -0.001856266 6 6 -0.001114605 0.000010419 -0.001857035 7 1 -0.000050102 -0.000003946 -0.000008278 8 1 -0.000050041 0.000003953 -0.000008107 9 1 -0.000114793 0.000004815 -0.000280139 10 1 -0.000114831 -0.000004977 -0.000280271 11 6 -0.000264491 0.000175642 0.001746867 12 1 -0.000054484 0.000111361 0.000170145 13 1 -0.000029278 -0.000035696 0.000224420 14 6 -0.000264451 -0.000174306 0.001746429 15 1 -0.000054516 -0.000111177 0.000170140 16 16 0.001496625 -0.000000159 0.000184835 17 1 -0.000029249 0.000035823 0.000224303 18 8 0.003992038 -0.000000891 0.000387639 19 8 -0.000555953 -0.000000554 -0.002991929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003992038 RMS 0.000918231 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003633198 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 9.28228 # 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 -1.856901 1.413737 -0.113172 2 6 0 -0.693092 0.712644 -0.404406 3 6 0 -0.693152 -0.712846 -0.403978 4 6 0 -1.857031 -1.413667 -0.112369 5 6 0 -3.018412 -0.697130 0.218886 6 6 0 -3.018344 0.697495 0.218503 7 1 0 -1.863718 2.501822 -0.108986 8 1 0 -1.863949 -2.501749 -0.107566 9 1 0 -3.922794 -1.240964 0.489828 10 1 0 -3.922670 1.241566 0.489156 11 6 0 0.668262 1.313707 -0.545709 12 1 0 0.921123 1.555331 -1.594677 13 1 0 0.769935 2.275427 -0.010975 14 6 0 0.668157 -1.314109 -0.544862 15 1 0 0.921022 -1.556445 -1.593664 16 16 0 1.671832 -0.000020 0.137533 17 1 0 0.769739 -2.275485 -0.009492 18 8 0 1.528842 0.000465 1.575842 19 8 0 2.998198 -0.000268 -0.430878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389533 0.000000 3 C 2.441565 1.425490 0.000000 4 C 2.827405 2.441565 1.389533 0.000000 5 C 2.432104 2.789815 2.407289 1.404265 0.000000 6 C 1.404265 2.407290 2.789815 2.432104 1.394625 7 H 1.088114 2.158425 3.433852 3.915497 3.416740 8 H 3.915497 3.433852 2.158425 1.088114 2.167027 9 H 3.417449 3.879074 3.392401 2.158667 1.089528 10 H 2.158667 3.392401 3.879072 3.417449 2.156217 11 C 2.563892 1.494834 2.445497 3.742120 4.268447 12 H 3.151559 2.175444 3.027916 4.327855 4.886975 13 H 2.766446 2.176586 3.350351 4.529972 4.820841 14 C 3.742115 2.445497 1.494834 2.563892 3.815071 15 H 4.327897 3.027947 2.175447 3.151539 4.420735 16 S 3.809661 2.528725 2.528736 3.809688 4.742464 17 H 4.529939 3.350335 2.176582 2.766448 4.110164 18 O 4.038981 3.060323 3.060353 4.039056 4.796404 19 O 5.066788 3.759597 3.759595 5.066794 6.091585 6 7 8 9 10 6 C 0.000000 7 H 2.167027 0.000000 8 H 3.416740 5.003571 0.000000 9 H 2.156216 4.313562 2.487027 0.000000 10 H 1.089528 2.487027 4.313562 2.482530 0.000000 11 C 3.815076 2.830772 4.600192 5.355043 4.706677 12 H 4.420736 3.295218 5.140819 5.968916 5.282342 13 H 4.110181 2.645182 5.456013 5.885364 4.831102 14 C 4.268439 4.600186 2.830773 4.706673 5.355032 15 H 4.887003 5.140873 3.295170 5.282331 5.968949 16 S 4.742450 4.338213 4.338256 5.741419 5.741395 17 H 4.820806 5.455975 2.645208 4.831089 5.885321 18 O 4.796366 4.539261 4.539380 5.695692 5.695630 19 O 6.091580 5.477435 5.477445 7.091344 7.091335 11 12 13 14 15 11 C 0.000000 12 H 1.105737 0.000000 13 H 1.105071 1.746284 0.000000 14 C 2.627817 3.065908 3.630449 0.000000 15 H 3.065921 3.111776 4.148611 1.105737 0.000000 16 S 1.788813 2.446064 2.452168 1.788814 2.446062 17 H 3.630445 4.148600 4.550912 1.105071 1.746283 18 O 2.639353 3.583172 2.875653 2.639369 3.583181 19 O 2.677372 2.844039 3.212516 2.677361 2.844015 16 17 18 19 16 S 0.000000 17 H 2.452169 0.000000 18 O 1.445399 2.875669 0.000000 19 O 1.443031 3.212508 2.487153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4572440 0.7255490 0.6483605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7609781052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000374 0.000000 0.000174 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915763716281E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-09 Max=3.94D-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 -0.000583682 -0.000045796 -0.000120770 2 6 -0.000230105 -0.000002996 0.001271632 3 6 -0.000230004 0.000003924 0.001271806 4 6 -0.000583316 0.000045853 -0.000119738 5 6 -0.001055250 -0.000011592 -0.001797687 6 6 -0.001055528 0.000010672 -0.001798397 7 1 -0.000048322 -0.000003867 -0.000009800 8 1 -0.000048267 0.000003872 -0.000009642 9 1 -0.000107709 0.000004682 -0.000270264 10 1 -0.000107742 -0.000004839 -0.000270384 11 6 -0.000258642 0.000170252 0.001712326 12 1 -0.000051731 0.000109117 0.000168300 13 1 -0.000029271 -0.000036337 0.000220094 14 6 -0.000258609 -0.000168960 0.001711925 15 1 -0.000051761 -0.000108941 0.000168300 16 16 0.001425328 -0.000000134 0.000198921 17 1 -0.000029244 0.000036461 0.000219985 18 8 0.003898825 -0.000000823 0.000356920 19 8 -0.000594972 -0.000000549 -0.002903529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898825 RMS 0.000891947 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003723322 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 9.52668 # 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 -1.860202 1.413595 -0.113920 2 6 0 -0.694308 0.712568 -0.397133 3 6 0 -0.694367 -0.712765 -0.396704 4 6 0 -1.860330 -1.413524 -0.113112 5 6 0 -3.024482 -0.697131 0.208554 6 6 0 -3.024415 0.697491 0.208166 7 1 0 -1.866999 2.501690 -0.109716 8 1 0 -1.867226 -2.501616 -0.108286 9 1 0 -3.931142 -1.241015 0.471652 10 1 0 -3.931020 1.241607 0.470973 11 6 0 0.666723 1.314667 -0.535786 12 1 0 0.917743 1.563043 -1.583758 13 1 0 0.767912 2.273471 0.004520 14 6 0 0.666618 -1.315062 -0.534941 15 1 0 0.917640 -1.564145 -1.582744 16 16 0 1.674821 -0.000020 0.137945 17 1 0 0.767718 -2.273520 0.005996 18 8 0 1.545719 0.000462 1.577527 19 8 0 2.995687 -0.000271 -0.443509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389589 0.000000 3 C 2.441422 1.425333 0.000000 4 C 2.827119 2.441423 1.389589 0.000000 5 C 2.432016 2.789949 2.407491 1.404257 0.000000 6 C 1.404257 2.407491 2.789949 2.432016 1.394622 7 H 1.088124 2.158419 3.433678 3.915221 3.416653 8 H 3.915221 3.433679 2.158419 1.088124 2.166978 9 H 3.417402 3.879222 3.392609 2.158696 1.089524 10 H 2.158696 3.392609 3.879221 3.417402 2.156243 11 C 2.563807 1.494708 2.445893 3.742684 4.269235 12 H 3.146384 2.174878 3.031056 4.329023 4.884865 13 H 2.767743 2.176196 3.349156 4.529396 4.821655 14 C 3.742679 2.445893 1.494708 2.563806 3.815605 15 H 4.329063 3.031084 2.174881 3.146366 4.415969 16 S 3.815511 2.531177 2.531187 3.815536 4.751252 17 H 4.529366 3.349142 2.176193 2.767745 4.111789 18 O 4.056875 3.069869 3.069897 4.056943 4.821562 19 O 5.068264 3.758504 3.758503 5.068269 6.095345 6 7 8 9 10 6 C 0.000000 7 H 2.166978 0.000000 8 H 3.416653 5.003306 0.000000 9 H 2.156243 4.313526 2.487004 0.000000 10 H 1.089524 2.487004 4.313526 2.482622 0.000000 11 C 3.815609 2.830249 4.600834 5.356006 4.707244 12 H 4.415969 3.287651 5.143396 5.966501 5.275959 13 H 4.111804 2.647243 5.455102 5.886504 4.833455 14 C 4.269228 4.600829 2.830250 4.707240 5.355997 15 H 4.884890 5.143446 3.287606 5.275949 5.966532 16 S 4.751239 4.343314 4.343353 5.751369 5.751348 17 H 4.821623 5.455066 2.647266 4.833444 5.886464 18 O 4.821528 4.555171 4.555278 5.723655 5.723599 19 O 6.095341 5.478772 5.478780 7.096332 7.096324 11 12 13 14 15 11 C 0.000000 12 H 1.105869 0.000000 13 H 1.105203 1.746363 0.000000 14 C 2.629729 3.073527 3.630268 0.000000 15 H 3.073539 3.127188 4.155614 1.105869 0.000000 16 S 1.788456 2.445525 2.451335 1.788458 2.445523 17 H 3.630263 4.155603 4.546991 1.105204 1.746363 18 O 2.639292 3.581862 2.871568 2.639307 3.581870 19 O 2.676126 2.839361 3.214594 2.676116 2.839338 16 17 18 19 16 S 0.000000 17 H 2.451336 0.000000 18 O 1.445359 2.871583 0.000000 19 O 1.443183 3.214586 2.487367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4606197 0.7236020 0.6464440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6543327567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920267290497E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560517 -0.000044920 -0.000128724 2 6 -0.000226589 -0.000003106 0.001223006 3 6 -0.000226500 0.000003992 0.001223164 4 6 -0.000560191 0.000044962 -0.000127778 5 6 -0.000998582 -0.000011791 -0.001741227 6 6 -0.000998830 0.000010889 -0.001741882 7 1 -0.000046466 -0.000003790 -0.000010964 8 1 -0.000046418 0.000003794 -0.000010820 9 1 -0.000100959 0.000004570 -0.000260881 10 1 -0.000100988 -0.000004723 -0.000260992 11 6 -0.000252310 0.000165620 0.001677991 12 1 -0.000049182 0.000107041 0.000166502 13 1 -0.000029161 -0.000037009 0.000215859 14 6 -0.000252282 -0.000164369 0.001677629 15 1 -0.000049210 -0.000106873 0.000166506 16 16 0.001356835 -0.000000115 0.000208271 17 1 -0.000029136 0.000037131 0.000215757 18 8 0.003800995 -0.000000758 0.000324396 19 8 -0.000630511 -0.000000545 -0.002815813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800995 RMS 0.000865903 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003828808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 9.77109 # 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 -1.863464 1.413452 -0.114732 2 6 0 -0.695538 0.712489 -0.389925 3 6 0 -0.695597 -0.712681 -0.389495 4 6 0 -1.863590 -1.413381 -0.113918 5 6 0 -3.030399 -0.697134 0.198244 6 6 0 -3.030334 0.697489 0.197853 7 1 0 -1.870247 2.501557 -0.110541 8 1 0 -1.870470 -2.501483 -0.109102 9 1 0 -3.939246 -1.241065 0.453572 10 1 0 -3.939127 1.241648 0.452885 11 6 0 0.665176 1.315629 -0.525772 12 1 0 0.914441 1.570851 -1.572657 13 1 0 0.765843 2.271429 0.020194 14 6 0 0.665072 -1.316016 -0.524928 15 1 0 0.914335 -1.571942 -1.571642 16 16 0 1.677746 -0.000020 0.138385 17 1 0 0.765650 -2.271468 0.021662 18 8 0 1.562656 0.000459 1.579118 19 8 0 2.992951 -0.000273 -0.456129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389651 0.000000 3 C 2.441281 1.425171 0.000000 4 C 2.826834 2.441281 1.389652 0.000000 5 C 2.431927 2.790082 2.407692 1.404243 0.000000 6 C 1.404243 2.407692 2.790082 2.431927 1.394624 7 H 1.088134 2.158416 3.433503 3.914946 3.416567 8 H 3.914946 3.433504 2.158416 1.088134 2.166927 9 H 3.417353 3.879369 3.392817 2.158722 1.089520 10 H 2.158722 3.392817 3.879368 3.417353 2.156271 11 C 2.563698 1.494582 2.446287 3.743231 4.269976 12 H 3.141190 2.174321 3.034240 4.330245 4.882787 13 H 2.769040 2.175804 3.347920 4.528767 4.822398 14 C 3.743227 2.446287 1.494582 2.563697 3.816084 15 H 4.330281 3.034267 2.174324 3.141174 4.411204 16 S 3.821275 2.533625 2.533634 3.821297 4.759851 17 H 4.528739 3.347906 2.175801 2.769043 4.113356 18 O 4.074797 3.079538 3.079563 4.074859 4.846607 19 O 5.069511 3.757308 3.757307 5.069515 6.098735 6 7 8 9 10 6 C 0.000000 7 H 2.166927 0.000000 8 H 3.416567 5.003041 0.000000 9 H 2.156271 4.313491 2.486984 0.000000 10 H 1.089520 2.486984 4.313491 2.482713 0.000000 11 C 3.816088 2.829702 4.601463 5.356911 4.707744 12 H 4.411204 3.280012 5.146030 5.964122 5.269565 13 H 4.113369 2.649343 5.454132 5.887554 4.835743 14 C 4.269970 4.601458 2.829703 4.707740 5.356903 15 H 4.882811 5.146077 3.279972 5.269556 5.964151 16 S 4.759840 4.348345 4.348380 5.761088 5.761069 17 H 4.822369 5.454099 2.649365 4.835733 5.887517 18 O 4.846576 4.571133 4.571231 5.751448 5.751397 19 O 6.098732 5.479898 5.479904 7.100878 7.100872 11 12 13 14 15 11 C 0.000000 12 H 1.106002 0.000000 13 H 1.105335 1.746444 0.000000 14 C 2.631645 3.081220 3.630024 0.000000 15 H 3.081232 3.142792 4.162630 1.106002 0.000000 16 S 1.788109 2.444982 2.450514 1.788110 2.444980 17 H 3.630020 4.162620 4.542898 1.105336 1.746444 18 O 2.639262 3.580503 2.867484 2.639275 3.580510 19 O 2.674880 2.834655 3.216757 2.674871 2.834635 16 17 18 19 16 S 0.000000 17 H 2.450514 0.000000 18 O 1.445323 2.867497 0.000000 19 O 1.443333 3.216750 2.487564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4638678 0.7216939 0.6445705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5494423478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000361 0.000000 0.000189 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924639479438E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.86D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537192 -0.000044049 -0.000134699 2 6 -0.000222376 -0.000003032 0.001176950 3 6 -0.000222296 0.000003880 0.001177099 4 6 -0.000536903 0.000044077 -0.000133834 5 6 -0.000944266 -0.000011888 -0.001686582 6 6 -0.000944486 0.000011003 -0.001687180 7 1 -0.000044571 -0.000003716 -0.000011837 8 1 -0.000044527 0.000003718 -0.000011705 9 1 -0.000094522 0.000004476 -0.000251913 10 1 -0.000094547 -0.000004624 -0.000252014 11 6 -0.000245650 0.000161392 0.001643565 12 1 -0.000046811 0.000105027 0.000164695 13 1 -0.000028961 -0.000037693 0.000211623 14 6 -0.000245626 -0.000160181 0.001643240 15 1 -0.000046838 -0.000104864 0.000164700 16 16 0.001291016 -0.000000098 0.000214107 17 1 -0.000028937 0.000037811 0.000211526 18 8 0.003700218 -0.000000700 0.000290938 19 8 -0.000662724 -0.000000539 -0.002728678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700218 RMS 0.000840145 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003947991 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 10.01549 # 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 -1.866683 1.413309 -0.115599 2 6 0 -0.696779 0.712409 -0.382775 3 6 0 -0.696838 -0.712596 -0.382344 4 6 0 -1.866808 -1.413239 -0.114779 5 6 0 -3.036167 -0.697140 0.187954 6 6 0 -3.036103 0.697489 0.187560 7 1 0 -1.873454 2.501425 -0.111447 8 1 0 -1.873674 -2.501351 -0.109998 9 1 0 -3.947113 -1.241115 0.435575 10 1 0 -3.946997 1.241688 0.434880 11 6 0 0.663624 1.316594 -0.515666 12 1 0 0.911211 1.578759 -1.561375 13 1 0 0.763731 2.269299 0.036048 14 6 0 0.663519 -1.316973 -0.514825 15 1 0 0.911103 -1.579839 -1.560358 16 16 0 1.680608 -0.000020 0.138849 17 1 0 0.763539 -2.269329 0.037510 18 8 0 1.579636 0.000456 1.580607 19 8 0 2.989992 -0.000276 -0.468733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389719 0.000000 3 C 2.441140 1.425005 0.000000 4 C 2.826548 2.441141 1.389719 0.000000 5 C 2.431837 2.790214 2.407891 1.404225 0.000000 6 C 1.404225 2.407891 2.790214 2.431837 1.394629 7 H 1.088144 2.158416 3.433328 3.914670 3.416483 8 H 3.914670 3.433328 2.158416 1.088144 2.166874 9 H 3.417301 3.879513 3.393024 2.158746 1.089517 10 H 2.158746 3.393024 3.879512 3.417301 2.156301 11 C 2.563564 1.494455 2.446680 3.743765 4.270674 12 H 3.135975 2.173774 3.037473 4.331521 4.880744 13 H 2.770341 2.175409 3.346642 4.528086 4.823075 14 C 3.743761 2.446680 1.494455 2.563564 3.816513 15 H 4.331554 3.037497 2.173776 3.135960 4.406438 16 S 3.826947 2.536063 2.536071 3.826967 4.768266 17 H 4.528060 3.346629 2.175406 2.770344 4.114873 18 O 4.092723 3.089306 3.089328 4.092779 4.871525 19 O 5.070524 3.756007 3.756005 5.070527 6.101758 6 7 8 9 10 6 C 0.000000 7 H 2.166874 0.000000 8 H 3.416483 5.002775 0.000000 9 H 2.156301 4.313455 2.486964 0.000000 10 H 1.089517 2.486964 4.313455 2.482803 0.000000 11 C 3.816516 2.829131 4.602081 5.357763 4.708182 12 H 4.406438 3.272302 5.148726 5.961779 5.263158 13 H 4.114885 2.651486 5.453103 5.888520 4.837975 14 C 4.270669 4.602076 2.829132 4.708178 5.357756 15 H 4.880766 5.148768 3.272264 5.263150 5.961805 16 S 4.768255 4.353301 4.353332 5.770581 5.770564 17 H 4.823049 5.453073 2.651506 4.837966 5.888487 18 O 4.871497 4.587125 4.587213 5.779061 5.779015 19 O 6.101755 5.480808 5.480813 7.104989 7.104984 11 12 13 14 15 11 C 0.000000 12 H 1.106135 0.000000 13 H 1.105467 1.746526 0.000000 14 C 2.633567 3.088994 3.629718 0.000000 15 H 3.089004 3.158598 4.169663 1.106135 0.000000 16 S 1.787770 2.444438 2.449703 1.787771 2.444436 17 H 3.629714 4.169654 4.538628 1.105467 1.746526 18 O 2.639253 3.579089 2.863392 2.639266 3.579096 19 O 2.673637 2.829938 3.219008 2.673629 2.829919 16 17 18 19 16 S 0.000000 17 H 2.449703 0.000000 18 O 1.445289 2.863404 0.000000 19 O 1.443482 3.219002 2.487749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669959 0.7198256 0.6427397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4464088709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000355 0.000000 0.000197 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928882257865E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.12D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514040 -0.000043184 -0.000139039 2 6 -0.000217616 -0.000002911 0.001133065 3 6 -0.000217543 0.000003722 0.001133201 4 6 -0.000513785 0.000043200 -0.000138253 5 6 -0.000892149 -0.000011998 -0.001633514 6 6 -0.000892344 0.000011131 -0.001634059 7 1 -0.000042662 -0.000003644 -0.000012478 8 1 -0.000042624 0.000003645 -0.000012358 9 1 -0.000088381 0.000004395 -0.000243301 10 1 -0.000088402 -0.000004540 -0.000243393 11 6 -0.000238775 0.000157352 0.001608894 12 1 -0.000044596 0.000103009 0.000162845 13 1 -0.000028682 -0.000038371 0.000207333 14 6 -0.000238755 -0.000156179 0.001608602 15 1 -0.000044621 -0.000102853 0.000162854 16 16 0.001227752 -0.000000081 0.000217295 17 1 -0.000028660 0.000038488 0.000207243 18 8 0.003597661 -0.000000647 0.000257186 19 8 -0.000691777 -0.000000533 -0.002642120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597661 RMS 0.000814705 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004080550 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 10.25989 # 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 -1.869856 1.413167 -0.116515 2 6 0 -0.698028 0.712328 -0.375677 3 6 0 -0.698086 -0.712510 -0.375245 4 6 0 -1.869979 -1.413096 -0.115691 5 6 0 -3.041787 -0.697147 0.177680 6 6 0 -3.041724 0.697490 0.177283 7 1 0 -1.876616 2.501292 -0.112422 8 1 0 -1.876833 -2.501218 -0.110964 9 1 0 -3.954749 -1.241164 0.417649 10 1 0 -3.954635 1.241727 0.416948 11 6 0 0.662068 1.317562 -0.505472 12 1 0 0.908049 1.586770 -1.549909 13 1 0 0.761580 2.267078 0.052082 14 6 0 0.661963 -1.317934 -0.504632 15 1 0 0.907939 -1.587839 -1.548891 16 16 0 1.683409 -0.000021 0.139332 17 1 0 0.761389 -2.267098 0.053537 18 8 0 1.596649 0.000453 1.581985 19 8 0 2.986812 -0.000278 -0.481317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389792 0.000000 3 C 2.441001 1.424837 0.000000 4 C 2.826263 2.441001 1.389792 0.000000 5 C 2.431747 2.790345 2.408090 1.404202 0.000000 6 C 1.404202 2.408090 2.790345 2.431747 1.394637 7 H 1.088154 2.158418 3.433152 3.914395 3.416401 8 H 3.914395 3.433152 2.158418 1.088154 2.166820 9 H 3.417248 3.879656 3.393230 2.158768 1.089513 10 H 2.158768 3.393230 3.879655 3.417248 2.156333 11 C 2.563409 1.494327 2.447073 3.744286 4.271333 12 H 3.130737 2.173236 3.040755 4.332853 4.878734 13 H 2.771650 2.175013 3.345321 4.527353 4.823691 14 C 3.744283 2.447073 1.494327 2.563408 3.816896 15 H 4.332884 3.040777 2.173238 3.130723 4.401672 16 S 3.832525 2.538487 2.538494 3.832543 4.776498 17 H 4.527330 3.345310 2.175010 2.771652 4.116346 18 O 4.110635 3.099153 3.099173 4.110685 4.896305 19 O 5.071304 3.754598 3.754597 5.071306 6.104417 6 7 8 9 10 6 C 0.000000 7 H 2.166819 0.000000 8 H 3.416401 5.002511 0.000000 9 H 2.156333 4.313420 2.486947 0.000000 10 H 1.089513 2.486946 4.313420 2.482890 0.000000 11 C 3.816898 2.828536 4.602688 5.358565 4.708562 12 H 4.401672 3.264518 5.151483 5.959471 5.256736 13 H 4.116357 2.653675 5.452014 5.889410 4.840160 14 C 4.271328 4.602684 2.828537 4.708559 5.358559 15 H 4.878754 5.151522 3.264484 5.256729 5.959496 16 S 4.776489 4.358179 4.358206 5.779855 5.779840 17 H 4.823667 5.451986 2.653694 4.840153 5.889380 18 O 4.896280 4.603127 4.603207 5.806489 5.806447 19 O 6.104414 5.481502 5.481505 7.108671 7.108667 11 12 13 14 15 11 C 0.000000 12 H 1.106268 0.000000 13 H 1.105599 1.746610 0.000000 14 C 2.635496 3.096848 3.629348 0.000000 15 H 3.096858 3.174609 4.176711 1.106268 0.000000 16 S 1.787438 2.443895 2.448901 1.787439 2.443894 17 H 3.629344 4.176703 4.534176 1.105599 1.746610 18 O 2.639260 3.577616 2.859289 2.639271 3.577621 19 O 2.672400 2.825220 3.221347 2.672392 2.825203 16 17 18 19 16 S 0.000000 17 H 2.448902 0.000000 18 O 1.445259 2.859300 0.000000 19 O 1.443629 3.221342 2.487924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4700102 0.7179975 0.6409513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3453025898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000348 0.000000 0.000205 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932997576555E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.91D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491180 -0.000042326 -0.000142061 2 6 -0.000212474 -0.000002737 0.001091038 3 6 -0.000212408 0.000003513 0.001091161 4 6 -0.000490954 0.000042331 -0.000141347 5 6 -0.000842154 -0.000012111 -0.001581824 6 6 -0.000842325 0.000011263 -0.001582320 7 1 -0.000040759 -0.000003574 -0.000012932 8 1 -0.000040726 0.000003573 -0.000012824 9 1 -0.000082517 0.000004325 -0.000234996 10 1 -0.000082535 -0.000004466 -0.000235080 11 6 -0.000231765 0.000153374 0.001573920 12 1 -0.000042517 0.000100952 0.000160936 13 1 -0.000028337 -0.000039034 0.000202964 14 6 -0.000231749 -0.000152239 0.001573659 15 1 -0.000042540 -0.000100803 0.000160947 16 16 0.001166929 -0.000000068 0.000218480 17 1 -0.000028317 0.000039148 0.000202880 18 8 0.003494157 -0.000000597 0.000223600 19 8 -0.000717829 -0.000000526 -0.002556202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494157 RMS 0.000789610 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004225646 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 10.50430 # 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 -1.872980 1.413025 -0.117475 2 6 0 -0.699282 0.712245 -0.368627 3 6 0 -0.699340 -0.712422 -0.368194 4 6 0 -1.873101 -1.412954 -0.116647 5 6 0 -3.047260 -0.697155 0.167420 6 6 0 -3.047198 0.697493 0.167019 7 1 0 -1.879729 2.501160 -0.113457 8 1 0 -1.879944 -2.501086 -0.111991 9 1 0 -3.962159 -1.241212 0.399787 10 1 0 -3.962047 1.241765 0.399080 11 6 0 0.660509 1.318533 -0.495188 12 1 0 0.904951 1.594884 -1.538261 13 1 0 0.759393 2.264763 0.068294 14 6 0 0.660404 -1.318898 -0.494350 15 1 0 0.904839 -1.595941 -1.537241 16 16 0 1.686149 -0.000021 0.139831 17 1 0 0.759204 -2.264773 0.069743 18 8 0 1.613686 0.000450 1.583246 19 8 0 2.983413 -0.000281 -0.493877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389869 0.000000 3 C 2.440863 1.424667 0.000000 4 C 2.825979 2.440864 1.389869 0.000000 5 C 2.431658 2.790476 2.408286 1.404176 0.000000 6 C 1.404176 2.408287 2.790475 2.431658 1.394648 7 H 1.088164 2.158422 3.432975 3.914121 3.416320 8 H 3.914121 3.432975 2.158422 1.088164 2.166764 9 H 3.417192 3.879796 3.393435 2.158787 1.089510 10 H 2.158787 3.393435 3.879796 3.417192 2.156366 11 C 2.563232 1.494200 2.447467 3.744796 4.271955 12 H 3.125477 2.172708 3.044087 4.334242 4.876757 13 H 2.772969 2.174614 3.343958 4.526570 4.824251 14 C 3.744793 2.447467 1.494200 2.563232 3.817234 15 H 4.334269 3.044107 2.172710 3.125464 4.396905 16 S 3.838007 2.540892 2.540898 3.838023 4.784550 17 H 4.526548 3.343948 2.174611 2.772971 4.117783 18 O 4.128518 3.109064 3.109083 4.128563 4.920938 19 O 5.071850 3.753082 3.753080 5.071851 6.106714 6 7 8 9 10 6 C 0.000000 7 H 2.166764 0.000000 8 H 3.416320 5.002246 0.000000 9 H 2.156365 4.313384 2.486930 0.000000 10 H 1.089510 2.486930 4.313384 2.482977 0.000000 11 C 3.817237 2.827920 4.603285 5.359322 4.708889 12 H 4.396905 3.256662 5.154305 5.957200 5.250300 13 H 4.117793 2.655915 5.450864 5.890229 4.842308 14 C 4.271951 4.603282 2.827921 4.708886 5.359316 15 H 4.876776 5.154340 3.256631 5.250294 5.957222 16 S 4.784542 4.362974 4.362999 5.788913 5.788900 17 H 4.824229 5.450839 2.655932 4.842301 5.890203 18 O 4.920915 4.619123 4.619195 5.833725 5.833687 19 O 6.106713 5.481977 5.481980 7.111927 7.111924 11 12 13 14 15 11 C 0.000000 12 H 1.106401 0.000000 13 H 1.105731 1.746696 0.000000 14 C 2.637432 3.104783 3.628911 0.000000 15 H 3.104792 3.190825 4.183770 1.106401 0.000000 16 S 1.787113 2.443355 2.448109 1.787114 2.443354 17 H 3.628908 4.183763 4.529536 1.105731 1.746695 18 O 2.639276 3.576078 2.855172 2.639286 3.576083 19 O 2.671171 2.820513 3.223775 2.671164 2.820498 16 17 18 19 16 S 0.000000 17 H 2.448110 0.000000 18 O 1.445233 2.855182 0.000000 19 O 1.443773 3.223770 2.488090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4729160 0.7162099 0.6392047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2461714707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936987374491E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468732 -0.000041475 -0.000144001 2 6 -0.000207043 -0.000002543 0.001050619 3 6 -0.000206986 0.000003286 0.001050734 4 6 -0.000468537 0.000041472 -0.000143359 5 6 -0.000794175 -0.000012227 -0.001531367 6 6 -0.000794327 0.000011397 -0.001531815 7 1 -0.000038876 -0.000003504 -0.000013237 8 1 -0.000038847 0.000003502 -0.000013139 9 1 -0.000076916 0.000004265 -0.000226957 10 1 -0.000076931 -0.000004401 -0.000227031 11 6 -0.000224682 0.000149391 0.001538634 12 1 -0.000040557 0.000098836 0.000158960 13 1 -0.000027936 -0.000039674 0.000198507 14 6 -0.000224668 -0.000148292 0.001538404 15 1 -0.000040578 -0.000098692 0.000158974 16 16 0.001108435 -0.000000056 0.000218141 17 1 -0.000027917 0.000039786 0.000198427 18 8 0.003390307 -0.000000551 0.000190512 19 8 -0.000741034 -0.000000519 -0.002471008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390307 RMS 0.000764878 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004382786 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 10.74870 # 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 -1.876053 1.412883 -0.118476 2 6 0 -0.700541 0.712161 -0.361621 3 6 0 -0.700598 -0.712334 -0.361188 4 6 0 -1.876173 -1.412813 -0.117643 5 6 0 -3.052589 -0.697165 0.157171 6 6 0 -3.052528 0.697498 0.156767 7 1 0 -1.882791 2.501029 -0.114545 8 1 0 -1.883004 -2.500955 -0.113071 9 1 0 -3.969347 -1.241259 0.381983 10 1 0 -3.969237 1.241802 0.381270 11 6 0 0.658948 1.319508 -0.484817 12 1 0 0.901913 1.603098 -1.526431 13 1 0 0.757174 2.262352 0.084682 14 6 0 0.658843 -1.319865 -0.483981 15 1 0 0.901800 -1.604144 -1.525409 16 16 0 1.688828 -0.000021 0.140343 17 1 0 0.756987 -2.262352 0.086124 18 8 0 1.630738 0.000447 1.584385 19 8 0 2.979796 -0.000284 -0.506409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389950 0.000000 3 C 2.440727 1.424495 0.000000 4 C 2.825696 2.440728 1.389950 0.000000 5 C 2.431568 2.790605 2.408482 1.404147 0.000000 6 C 1.404147 2.408482 2.790605 2.431568 1.394663 7 H 1.088173 2.158428 3.432799 3.913848 3.416240 8 H 3.913848 3.432799 2.158428 1.088173 2.166707 9 H 3.417135 3.879935 3.393639 2.158804 1.089507 10 H 2.158804 3.393639 3.879935 3.417135 2.156400 11 C 2.563036 1.494073 2.447862 3.745294 4.272542 12 H 3.120195 2.172190 3.047467 4.335685 4.874814 13 H 2.774303 2.174214 3.342552 4.525736 4.824758 14 C 3.745292 2.447862 1.494073 2.563036 3.817533 15 H 4.335710 3.047485 2.172192 3.120184 4.392138 16 S 3.843392 2.543276 2.543281 3.843406 4.792423 17 H 4.525717 3.342542 2.174212 2.774305 4.119189 18 O 4.146360 3.119028 3.119045 4.146400 4.945418 19 O 5.072160 3.751456 3.751454 5.072161 6.108654 6 7 8 9 10 6 C 0.000000 7 H 2.166706 0.000000 8 H 3.416240 5.001983 0.000000 9 H 2.156399 4.313348 2.486914 0.000000 10 H 1.089507 2.486914 4.313348 2.483061 0.000000 11 C 3.817535 2.827283 4.603873 5.360036 4.709166 12 H 4.392138 3.248736 5.157189 5.954964 5.243851 13 H 4.119198 2.658209 5.449654 5.890983 4.844425 14 C 4.272539 4.603870 2.827284 4.709164 5.360031 15 H 4.874831 5.157221 3.248707 5.243845 5.954984 16 S 4.792416 4.367686 4.367707 5.797759 5.797747 17 H 4.824738 5.449632 2.658225 4.844419 5.890959 18 O 4.945397 4.635101 4.635165 5.860765 5.860731 19 O 6.108652 5.482233 5.482234 7.114763 7.114761 11 12 13 14 15 11 C 0.000000 12 H 1.106533 0.000000 13 H 1.105863 1.746783 0.000000 14 C 2.639373 3.112796 3.628405 0.000000 15 H 3.112804 3.207241 4.190835 1.106533 0.000000 16 S 1.786794 2.442818 2.447326 1.786795 2.442817 17 H 3.628402 4.190828 4.524704 1.105863 1.746783 18 O 2.639299 3.574473 2.851042 2.639308 3.574477 19 O 2.669954 2.815826 3.226291 2.669948 2.815812 16 17 18 19 16 S 0.000000 17 H 2.447327 0.000000 18 O 1.445210 2.851050 0.000000 19 O 1.443915 3.226287 2.488249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4757175 0.7144627 0.6374996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1490487932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940853586359E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.02D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446627 -0.000040631 -0.000145096 2 6 -0.000201471 -0.000002212 0.001011639 3 6 -0.000201420 0.000002923 0.001011740 4 6 -0.000446455 0.000040619 -0.000144520 5 6 -0.000748201 -0.000012228 -0.001481996 6 6 -0.000748334 0.000011416 -0.001482404 7 1 -0.000037023 -0.000003435 -0.000013423 8 1 -0.000036997 0.000003433 -0.000013334 9 1 -0.000071564 0.000004210 -0.000219154 10 1 -0.000071577 -0.000004342 -0.000219221 11 6 -0.000217559 0.000145352 0.001503061 12 1 -0.000038701 0.000096657 0.000156918 13 1 -0.000027490 -0.000040288 0.000193959 14 6 -0.000217548 -0.000144290 0.001502859 15 1 -0.000038721 -0.000096519 0.000156934 16 16 0.001052166 -0.000000043 0.000216625 17 1 -0.000027473 0.000040397 0.000193885 18 8 0.003286541 -0.000000509 0.000158157 19 8 -0.000761545 -0.000000511 -0.002386629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286541 RMS 0.000740522 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004552153 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 10.99311 # 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 -1.879074 1.412743 -0.119513 2 6 0 -0.701801 0.712077 -0.354655 3 6 0 -0.701859 -0.712245 -0.354222 4 6 0 -1.879193 -1.412672 -0.118677 5 6 0 -3.057774 -0.697176 0.146932 6 6 0 -3.057714 0.697503 0.146525 7 1 0 -1.885800 2.500898 -0.115679 8 1 0 -1.886010 -2.500824 -0.114198 9 1 0 -3.976317 -1.241306 0.364232 10 1 0 -3.976209 1.241839 0.363514 11 6 0 0.657386 1.320484 -0.474361 12 1 0 0.898934 1.611409 -1.514420 13 1 0 0.754925 2.259842 0.101240 14 6 0 0.657281 -1.320835 -0.473526 15 1 0 0.898818 -1.612445 -1.513396 16 16 0 1.691446 -0.000021 0.140867 17 1 0 0.754738 -2.259832 0.102677 18 8 0 1.647800 0.000445 1.585399 19 8 0 2.975964 -0.000286 -0.518911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390034 0.000000 3 C 2.440593 1.424322 0.000000 4 C 2.825415 2.440593 1.390034 0.000000 5 C 2.431478 2.790733 2.408676 1.404114 0.000000 6 C 1.404114 2.408676 2.790733 2.431478 1.394679 7 H 1.088183 2.158435 3.432623 3.913576 3.416162 8 H 3.913576 3.432623 2.158435 1.088183 2.166648 9 H 3.417077 3.880072 3.393842 2.158819 1.089504 10 H 2.158819 3.393842 3.880072 3.417077 2.156434 11 C 2.562822 1.493947 2.448257 3.745782 4.273098 12 H 3.114893 2.171683 3.050896 4.337183 4.872904 13 H 2.775655 2.173814 3.341102 4.524853 4.825217 14 C 3.745780 2.448258 1.493947 2.562821 3.817794 15 H 4.337205 3.050912 2.171684 3.114883 4.387371 16 S 3.848677 2.545635 2.545640 3.848689 4.800120 17 H 4.524836 3.341093 2.173812 2.775657 4.120571 18 O 4.164151 3.129035 3.129049 4.164187 4.969737 19 O 5.072234 3.749719 3.749718 5.072234 6.110236 6 7 8 9 10 6 C 0.000000 7 H 2.166648 0.000000 8 H 3.416162 5.001722 0.000000 9 H 2.156434 4.313313 2.486899 0.000000 10 H 1.089504 2.486899 4.313313 2.483144 0.000000 11 C 3.817796 2.826627 4.604451 5.360710 4.709397 12 H 4.387371 3.240742 5.160135 5.952763 5.237388 13 H 4.120578 2.660562 5.448384 5.891677 4.846519 14 C 4.273095 4.604449 2.826627 4.709395 5.360706 15 H 4.872919 5.160164 3.240716 5.237383 5.952782 16 S 4.800114 4.372310 4.372330 5.806395 5.806385 17 H 4.825199 5.448364 2.660576 4.846514 5.891655 18 O 4.969719 4.651049 4.651106 5.887605 5.887575 19 O 6.110235 5.482268 5.482268 7.117182 7.117180 11 12 13 14 15 11 C 0.000000 12 H 1.106664 0.000000 13 H 1.105994 1.746872 0.000000 14 C 2.641319 3.120883 3.627828 0.000000 15 H 3.120890 3.223854 4.197899 1.106664 0.000000 16 S 1.786483 2.442286 2.446553 1.786484 2.442285 17 H 3.627825 4.197893 4.519674 1.105994 1.746872 18 O 2.639325 3.572798 2.846898 2.639333 3.572802 19 O 2.668749 2.811166 3.228898 2.668744 2.811154 16 17 18 19 16 S 0.000000 17 H 2.446554 0.000000 18 O 1.445191 2.846906 0.000000 19 O 1.444054 3.228894 2.488400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4784187 0.7127559 0.6358354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0539582414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944598146733E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.25D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425055 -0.000039795 -0.000145469 2 6 -0.000195742 -0.000001878 0.000973921 3 6 -0.000195696 0.000002558 0.000974014 4 6 -0.000424905 0.000039774 -0.000144951 5 6 -0.000704078 -0.000012247 -0.001433649 6 6 -0.000704195 0.000011456 -0.001434016 7 1 -0.000035205 -0.000003368 -0.000013512 8 1 -0.000035183 0.000003365 -0.000013433 9 1 -0.000066450 0.000004161 -0.000211561 10 1 -0.000066461 -0.000004289 -0.000211621 11 6 -0.000210432 0.000141253 0.001467245 12 1 -0.000036939 0.000094408 0.000154811 13 1 -0.000027005 -0.000040873 0.000189324 14 6 -0.000210424 -0.000140225 0.001467068 15 1 -0.000036957 -0.000094275 0.000154829 16 16 0.000998031 -0.000000036 0.000214186 17 1 -0.000026989 0.000040979 0.000189255 18 8 0.003183182 -0.000000470 0.000126724 19 8 -0.000779494 -0.000000502 -0.002303165 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183182 RMS 0.000716551 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004734184 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.23751 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882040 1.412603 -0.120585 2 6 0 -0.703063 0.711992 -0.347729 3 6 0 -0.703120 -0.712155 -0.347295 4 6 0 -1.882158 -1.412532 -0.119744 5 6 0 -3.062817 -0.697188 0.136702 6 6 0 -3.062757 0.697510 0.136293 7 1 0 -1.888753 2.500768 -0.116855 8 1 0 -1.888961 -2.500694 -0.115368 9 1 0 -3.983073 -1.241351 0.346530 10 1 0 -3.982966 1.241874 0.345806 11 6 0 0.655823 1.321462 -0.463820 12 1 0 0.896010 1.619816 -1.502228 13 1 0 0.752647 2.257231 0.117966 14 6 0 0.655719 -1.321805 -0.462987 15 1 0 0.895893 -1.620841 -1.501201 16 16 0 1.694005 -0.000021 0.141401 17 1 0 0.752462 -2.257211 0.119397 18 8 0 1.664866 0.000442 1.586282 19 8 0 2.971916 -0.000289 -0.531377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390121 0.000000 3 C 2.440460 1.424148 0.000000 4 C 2.825135 2.440460 1.390121 0.000000 5 C 2.431388 2.790860 2.408868 1.404078 0.000000 6 C 1.404078 2.408868 2.790860 2.431388 1.394698 7 H 1.088192 2.158444 3.432448 3.913306 3.416085 8 H 3.913306 3.432448 2.158444 1.088192 2.166589 9 H 3.417017 3.880208 3.394043 2.158832 1.089501 10 H 2.158832 3.394043 3.880207 3.417017 2.156470 11 C 2.562590 1.493821 2.448653 3.746260 4.273623 12 H 3.109572 2.171185 3.054370 4.338734 4.871027 13 H 2.777028 2.173414 3.339608 4.523922 4.825630 14 C 3.746258 2.448654 1.493821 2.562590 3.818020 15 H 4.338755 3.054385 2.171187 3.109563 4.382606 16 S 3.853861 2.547969 2.547973 3.853872 4.807642 17 H 4.523906 3.339600 2.173412 2.777030 4.121932 18 O 4.181882 3.139075 3.139088 4.181914 4.993892 19 O 5.072071 3.747872 3.747870 5.072071 6.111464 6 7 8 9 10 6 C 0.000000 7 H 2.166589 0.000000 8 H 3.416085 5.001462 0.000000 9 H 2.156470 4.313277 2.486885 0.000000 10 H 1.089501 2.486885 4.313277 2.483226 0.000000 11 C 3.818022 2.825953 4.605021 5.361346 4.709585 12 H 4.382606 3.232682 5.163143 5.950599 5.230915 13 H 4.121939 2.662977 5.447053 5.892314 4.848597 14 C 4.273621 4.605019 2.825954 4.709584 5.361343 15 H 4.871042 5.163169 3.232659 5.230911 5.950616 16 S 4.807636 4.376847 4.376864 5.814825 5.814816 17 H 4.825615 5.447035 2.662990 4.848593 5.892295 18 O 4.993876 4.666959 4.667010 5.914242 5.914215 19 O 6.111464 5.482081 5.482081 7.119187 7.119186 11 12 13 14 15 11 C 0.000000 12 H 1.106795 0.000000 13 H 1.106125 1.746962 0.000000 14 C 2.643267 3.129041 3.627175 0.000000 15 H 3.129047 3.240657 4.204957 1.106795 0.000000 16 S 1.786178 2.441758 2.445790 1.786179 2.441757 17 H 3.627172 4.204951 4.514442 1.106126 1.746962 18 O 2.639352 3.571051 2.842743 2.639359 3.571054 19 O 2.667560 2.806542 3.231594 2.667555 2.806531 16 17 18 19 16 S 0.000000 17 H 2.445791 0.000000 18 O 1.445175 2.842750 0.000000 19 O 1.444190 3.231591 2.488546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4810226 0.7110893 0.6342120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9609169432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000322 0.000000 0.000236 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948222992907E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403980 -0.000038963 -0.000145265 2 6 -0.000189932 -0.000001497 0.000937361 3 6 -0.000189891 0.000002149 0.000937443 4 6 -0.000403850 0.000038936 -0.000144800 5 6 -0.000661770 -0.000012222 -0.001386238 6 6 -0.000661872 0.000011451 -0.001386569 7 1 -0.000033430 -0.000003300 -0.000013527 8 1 -0.000033410 0.000003298 -0.000013455 9 1 -0.000061565 0.000004117 -0.000204160 10 1 -0.000061575 -0.000004241 -0.000204215 11 6 -0.000203322 0.000137092 0.001431221 12 1 -0.000035265 0.000092096 0.000152639 13 1 -0.000026489 -0.000041425 0.000184610 14 6 -0.000203317 -0.000136099 0.001431069 15 1 -0.000035281 -0.000091968 0.000152659 16 16 0.000945953 -0.000000024 0.000211075 17 1 -0.000026474 0.000041529 0.000184545 18 8 0.003080471 -0.000000435 0.000096320 19 8 -0.000794998 -0.000000493 -0.002220714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080471 RMS 0.000692973 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004928812 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.48192 # 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 -1.884952 1.412464 -0.121688 2 6 0 -0.704325 0.711907 -0.340839 3 6 0 -0.704382 -0.712066 -0.340405 4 6 0 -1.885068 -1.412393 -0.120844 5 6 0 -3.067718 -0.697202 0.126481 6 6 0 -3.067659 0.697517 0.126069 7 1 0 -1.891648 2.500638 -0.118069 8 1 0 -1.891854 -2.500565 -0.116576 9 1 0 -3.989615 -1.241396 0.328874 10 1 0 -3.989510 1.241909 0.328146 11 6 0 0.654261 1.322440 -0.453197 12 1 0 0.893140 1.628315 -1.489855 13 1 0 0.750343 2.254516 0.134855 14 6 0 0.654157 -1.322776 -0.452365 15 1 0 0.893021 -1.629329 -1.488825 16 16 0 1.696505 -0.000021 0.141942 17 1 0 0.750159 -2.254486 0.136281 18 8 0 1.681932 0.000440 1.587032 19 8 0 2.967654 -0.000292 -0.543806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390211 0.000000 3 C 2.440329 1.423973 0.000000 4 C 2.824857 2.440329 1.390211 0.000000 5 C 2.431298 2.790986 2.409058 1.404040 0.000000 6 C 1.404040 2.409058 2.790986 2.431298 1.394719 7 H 1.088201 2.158454 3.432273 3.913038 3.416010 8 H 3.913038 3.432274 2.158454 1.088201 2.166530 9 H 3.416956 3.880341 3.394243 2.158844 1.089498 10 H 2.158844 3.394243 3.880341 3.416956 2.156506 11 C 2.562343 1.493696 2.449050 3.746727 4.274120 12 H 3.104233 2.170698 3.057890 4.340338 4.869185 13 H 2.778425 2.173013 3.338069 4.522942 4.826003 14 C 3.746726 2.449050 1.493696 2.562343 3.818214 15 H 4.340357 3.057903 2.170700 3.104225 4.377845 16 S 3.858943 2.550275 2.550278 3.858953 4.814988 17 H 4.522928 3.338062 2.173011 2.778427 4.123277 18 O 4.199547 3.149142 3.149154 4.199575 5.017877 19 O 5.071671 3.745912 3.745910 5.071671 6.112339 6 7 8 9 10 6 C 0.000000 7 H 2.166530 0.000000 8 H 3.416010 5.001204 0.000000 9 H 2.156506 4.313241 2.486872 0.000000 10 H 1.089498 2.486872 4.313241 2.483305 0.000000 11 C 3.818215 2.825264 4.605582 5.361947 4.709734 12 H 4.377844 3.224560 5.166211 5.948472 5.224433 13 H 4.123283 2.665458 5.445661 5.892899 4.850665 14 C 4.274118 4.605580 2.825264 4.709732 5.361944 15 H 4.869198 5.166235 3.224539 5.224429 5.948487 16 S 4.814984 4.381295 4.381309 5.823050 5.823043 17 H 4.825989 5.445645 2.665470 4.850661 5.892882 18 O 5.017862 4.682823 4.682868 5.940671 5.940648 19 O 6.112338 5.481672 5.481671 7.120780 7.120779 11 12 13 14 15 11 C 0.000000 12 H 1.106924 0.000000 13 H 1.106256 1.747055 0.000000 14 C 2.645216 3.137265 3.626444 0.000000 15 H 3.137271 3.257644 4.212000 1.106924 0.000000 16 S 1.785880 2.441236 2.445038 1.785880 2.441235 17 H 3.626442 4.211995 4.509002 1.106256 1.747054 18 O 2.639380 3.569230 2.838580 2.639386 3.569233 19 O 2.666387 2.801960 3.234379 2.666382 2.801950 16 17 18 19 16 S 0.000000 17 H 2.445038 0.000000 18 O 1.445163 2.838586 0.000000 19 O 1.444324 3.234376 2.488685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4835322 0.7094630 0.6326288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8699371699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951730065534E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383480 -0.000038140 -0.000144567 2 6 -0.000184042 -0.000001109 0.000901852 3 6 -0.000184008 0.000001732 0.000901926 4 6 -0.000383368 0.000038108 -0.000144153 5 6 -0.000621188 -0.000012205 -0.001339729 6 6 -0.000621275 0.000011455 -0.001340028 7 1 -0.000031698 -0.000003235 -0.000013476 8 1 -0.000031681 0.000003231 -0.000013411 9 1 -0.000056899 0.000004075 -0.000196933 10 1 -0.000056906 -0.000004195 -0.000196981 11 6 -0.000196245 0.000132856 0.001395050 12 1 -0.000033667 0.000089722 0.000150411 13 1 -0.000025948 -0.000041944 0.000179822 14 6 -0.000196240 -0.000131897 0.001394920 15 1 -0.000033682 -0.000089599 0.000150433 16 16 0.000895849 -0.000000016 0.000207393 17 1 -0.000025934 0.000042045 0.000179761 18 8 0.002978597 -0.000000402 0.000067053 19 8 -0.000808184 -0.000000483 -0.002139341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978597 RMS 0.000669793 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005137822 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.72632 # 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 -1.887806 1.412326 -0.122821 2 6 0 -0.705585 0.711822 -0.333985 3 6 0 -0.705642 -0.711976 -0.333550 4 6 0 -1.887922 -1.412256 -0.121974 5 6 0 -3.072478 -0.697216 0.116268 6 6 0 -3.072420 0.697526 0.115854 7 1 0 -1.894485 2.500510 -0.119317 8 1 0 -1.894690 -2.500437 -0.117818 9 1 0 -3.995948 -1.241440 0.311262 10 1 0 -3.995844 1.241943 0.310530 11 6 0 0.652700 1.323417 -0.442493 12 1 0 0.890322 1.636902 -1.477301 13 1 0 0.748015 2.251695 0.151903 14 6 0 0.652596 -1.323746 -0.441661 15 1 0 0.890202 -1.637905 -1.476268 16 16 0 1.698945 -0.000021 0.142492 17 1 0 0.747832 -2.251655 0.153324 18 8 0 1.698992 0.000438 1.587646 19 8 0 2.963180 -0.000295 -0.556193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390303 0.000000 3 C 2.440200 1.423798 0.000000 4 C 2.824582 2.440200 1.390303 0.000000 5 C 2.431209 2.791111 2.409246 1.404000 0.000000 6 C 1.404000 2.409246 2.791111 2.431209 1.394742 7 H 1.088210 2.158465 3.432100 3.912773 3.415936 8 H 3.912772 3.432100 2.158465 1.088210 2.166469 9 H 3.416894 3.880473 3.394441 2.158853 1.089495 10 H 2.158853 3.394441 3.880473 3.416894 2.156543 11 C 2.562082 1.493573 2.449446 3.747185 4.274590 12 H 3.098878 2.170222 3.061453 4.341994 4.867377 13 H 2.779850 2.172613 3.336485 4.521914 4.826335 14 C 3.747184 2.449446 1.493573 2.562082 3.818376 15 H 4.342011 3.061465 2.170223 3.098871 4.373088 16 S 3.863922 2.552550 2.552554 3.863930 4.822161 17 H 4.521902 3.336478 2.172612 2.779852 4.124611 18 O 4.217137 3.159229 3.159239 4.217162 5.041687 19 O 5.071033 3.743838 3.743836 5.071032 6.112861 6 7 8 9 10 6 C 0.000000 7 H 2.166469 0.000000 8 H 3.415936 5.000948 0.000000 9 H 2.156543 4.313205 2.486860 0.000000 10 H 1.089495 2.486860 4.313205 2.483383 0.000000 11 C 3.818378 2.824560 4.606134 5.362515 4.709845 12 H 4.373088 3.216378 5.169339 5.946382 5.217945 13 H 4.124617 2.668009 5.444208 5.893435 4.852727 14 C 4.274588 4.606133 2.824560 4.709844 5.362513 15 H 4.867388 5.169360 3.216360 5.217942 5.946396 16 S 4.822157 4.385651 4.385664 5.831073 5.831066 17 H 4.826323 5.444193 2.668020 4.852724 5.893420 18 O 5.041674 4.698634 4.698674 5.966889 5.966869 19 O 6.112861 5.481039 5.481038 7.121965 7.121964 11 12 13 14 15 11 C 0.000000 12 H 1.107052 0.000000 13 H 1.106387 1.747148 0.000000 14 C 2.647163 3.145552 3.625631 0.000000 15 H 3.145557 3.274808 4.219023 1.107052 0.000000 16 S 1.785588 2.440720 2.444296 1.785589 2.440720 17 H 3.625629 4.219018 4.503350 1.106387 1.747148 18 O 2.639406 3.567332 2.834409 2.639412 3.567335 19 O 2.665231 2.797426 3.237254 2.665228 2.797417 16 17 18 19 16 S 0.000000 17 H 2.444297 0.000000 18 O 1.445154 2.834415 0.000000 19 O 1.444455 3.237252 2.488818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4859499 0.7078767 0.6310855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7810292661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000310 0.000000 0.000251 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955121309187E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.24D-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 -0.000363611 -0.000037325 -0.000143452 2 6 -0.000178081 -0.000000764 0.000867320 3 6 -0.000178049 0.000001360 0.000867390 4 6 -0.000363516 0.000037290 -0.000143084 5 6 -0.000582250 -0.000012233 -0.001294081 6 6 -0.000582325 0.000011502 -0.001294343 7 1 -0.000030014 -0.000003169 -0.000013374 8 1 -0.000030000 0.000003165 -0.000013319 9 1 -0.000052444 0.000004036 -0.000189873 10 1 -0.000052450 -0.000004152 -0.000189915 11 6 -0.000189224 0.000128580 0.001358767 12 1 -0.000032140 0.000087288 0.000148127 13 1 -0.000025385 -0.000042427 0.000174969 14 6 -0.000189221 -0.000127653 0.001358657 15 1 -0.000032155 -0.000087170 0.000148151 16 16 0.000847666 -0.000000012 0.000203280 17 1 -0.000025372 0.000042526 0.000174912 18 8 0.002877706 -0.000000372 0.000039004 19 8 -0.000819136 -0.000000471 -0.002059137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877706 RMS 0.000647017 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005360480 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.97072 # 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 -1.890603 1.412189 -0.123983 2 6 0 -0.706843 0.711737 -0.327166 3 6 0 -0.706899 -0.711886 -0.326730 4 6 0 -1.890718 -1.412120 -0.123133 5 6 0 -3.077098 -0.697231 0.106063 6 6 0 -3.077041 0.697535 0.105647 7 1 0 -1.897262 2.500383 -0.120598 8 1 0 -1.897465 -2.500311 -0.119093 9 1 0 -4.002073 -1.241483 0.293693 10 1 0 -4.001970 1.241976 0.292957 11 6 0 0.651140 1.324393 -0.431708 12 1 0 0.887556 1.645575 -1.464566 13 1 0 0.745663 2.248766 0.169107 14 6 0 0.651036 -1.324714 -0.430878 15 1 0 0.887435 -1.646568 -1.463531 16 16 0 1.701325 -0.000021 0.143047 17 1 0 0.745481 -2.248715 0.170523 18 8 0 1.716044 0.000436 1.588121 19 8 0 2.958493 -0.000298 -0.568536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390397 0.000000 3 C 2.440073 1.423624 0.000000 4 C 2.824309 2.440073 1.390397 0.000000 5 C 2.431121 2.791234 2.409433 1.403957 0.000000 6 C 1.403957 2.409433 2.791234 2.431121 1.394767 7 H 1.088219 2.158477 3.431928 3.912509 3.415864 8 H 3.912509 3.431928 2.158477 1.088219 2.166408 9 H 3.416832 3.880603 3.394638 2.158861 1.089493 10 H 2.158861 3.394638 3.880603 3.416832 2.156581 11 C 2.561808 1.493450 2.449842 3.747634 4.275035 12 H 3.093509 2.169756 3.065058 4.343702 4.865604 13 H 2.781305 2.172214 3.334854 4.520840 4.826632 14 C 3.747633 2.449842 1.493450 2.561808 3.818511 15 H 4.343717 3.065069 2.169757 3.093503 4.368338 16 S 3.868797 2.554794 2.554797 3.868804 4.829161 17 H 4.520828 3.334848 2.172213 2.781307 4.125938 18 O 4.234648 3.169330 3.169339 4.234670 5.065318 19 O 5.070155 3.741649 3.741648 5.070154 6.113031 6 7 8 9 10 6 C 0.000000 7 H 2.166408 0.000000 8 H 3.415864 5.000694 0.000000 9 H 2.156581 4.313170 2.486848 0.000000 10 H 1.089493 2.486848 4.313170 2.483459 0.000000 11 C 3.818512 2.823844 4.606677 5.363051 4.709922 12 H 4.368338 3.208140 5.172524 5.944330 5.211453 13 H 4.125943 2.670635 5.442694 5.893926 4.854789 14 C 4.275033 4.606676 2.823844 4.709921 5.363049 15 H 4.865614 5.172543 3.208123 5.211450 5.944342 16 S 4.829158 4.389916 4.389927 5.838893 5.838887 17 H 4.826621 5.442680 2.670644 4.854786 5.893912 18 O 5.065307 4.714386 4.714420 5.992893 5.992875 19 O 6.113031 5.480183 5.480181 7.122742 7.122742 11 12 13 14 15 11 C 0.000000 12 H 1.107179 0.000000 13 H 1.106517 1.747244 0.000000 14 C 2.649107 3.153897 3.624734 0.000000 15 H 3.153902 3.292142 4.226018 1.107179 0.000000 16 S 1.785303 2.440211 2.443566 1.785303 2.440210 17 H 3.624732 4.226014 4.497481 1.106517 1.747244 18 O 2.639431 3.565358 2.830235 2.639436 3.565360 19 O 2.664095 2.792945 3.240219 2.664092 2.792938 16 17 18 19 16 S 0.000000 17 H 2.443566 0.000000 18 O 1.445149 2.830240 0.000000 19 O 1.444583 3.240217 2.488946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882781 0.7063303 0.6295820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6942002953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958398671517E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.17D-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 -0.000344211 -0.000036517 -0.000142016 2 6 -0.000172152 -0.000000307 0.000833733 3 6 -0.000172126 0.000000877 0.000833791 4 6 -0.000344129 0.000036477 -0.000141695 5 6 -0.000544993 -0.000012150 -0.001249241 6 6 -0.000545059 0.000011441 -0.001249478 7 1 -0.000028379 -0.000003104 -0.000013234 8 1 -0.000028367 0.000003100 -0.000013184 9 1 -0.000048192 0.000004000 -0.000182969 10 1 -0.000048198 -0.000004112 -0.000183007 11 6 -0.000182264 0.000124252 0.001322419 12 1 -0.000030681 0.000084803 0.000145793 13 1 -0.000024805 -0.000042874 0.000170059 14 6 -0.000182262 -0.000123358 0.001322328 15 1 -0.000030694 -0.000084689 0.000145818 16 16 0.000801347 -0.000000005 0.000198821 17 1 -0.000024793 0.000042971 0.000170005 18 8 0.002777916 -0.000000344 0.000012208 19 8 -0.000827959 -0.000000461 -0.001980152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777916 RMS 0.000624645 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005598392 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.21513 # 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 -1.893341 1.412054 -0.125171 2 6 0 -0.708097 0.711653 -0.320380 3 6 0 -0.708154 -0.711797 -0.319944 4 6 0 -1.893455 -1.411985 -0.124319 5 6 0 -3.081578 -0.697247 0.095866 6 6 0 -3.081521 0.697546 0.095449 7 1 0 -1.899977 2.500257 -0.121907 8 1 0 -1.900180 -2.500185 -0.120398 9 1 0 -4.007991 -1.241526 0.276167 10 1 0 -4.007889 1.242008 0.275427 11 6 0 0.649582 1.325366 -0.420845 12 1 0 0.884840 1.654329 -1.451652 13 1 0 0.743288 2.245726 0.186461 14 6 0 0.649478 -1.325680 -0.420015 15 1 0 0.884717 -1.655311 -1.450612 16 16 0 1.703647 -0.000021 0.143608 17 1 0 0.743107 -2.245664 0.187872 18 8 0 1.733082 0.000434 1.588456 19 8 0 2.953594 -0.000301 -0.580832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 C 2.439948 1.423450 0.000000 4 C 2.824039 2.439948 1.390493 0.000000 5 C 2.431033 2.791357 2.409617 1.403912 0.000000 6 C 1.403912 2.409617 2.791356 2.431033 1.394793 7 H 1.088228 2.158489 3.431757 3.912249 3.415793 8 H 3.912248 3.431757 2.158489 1.088228 2.166347 9 H 3.416769 3.880731 3.394833 2.158868 1.089490 10 H 2.158868 3.394833 3.880731 3.416769 2.156619 11 C 2.561522 1.493329 2.450237 3.748073 4.275455 12 H 3.088128 2.169300 3.068704 4.345459 4.863867 13 H 2.782793 2.171817 3.333177 4.519718 4.826894 14 C 3.748072 2.450237 1.493329 2.561522 3.818618 15 H 4.345472 3.068713 2.169301 3.088122 4.363597 16 S 3.873567 2.557005 2.557008 3.873573 4.835989 17 H 4.519708 3.333172 2.171816 2.782794 4.127261 18 O 4.252074 3.179440 3.179448 4.252093 5.088766 19 O 5.069038 3.739344 3.739343 5.069037 6.112852 6 7 8 9 10 6 C 0.000000 7 H 2.166347 0.000000 8 H 3.415793 5.000443 0.000000 9 H 2.156619 4.313134 2.486837 0.000000 10 H 1.089490 2.486837 4.313134 2.483534 0.000000 11 C 3.818619 2.823117 4.607211 5.363557 4.709966 12 H 4.363597 3.199847 5.175767 5.942317 5.204960 13 H 4.127265 2.673337 5.441117 5.894373 4.856856 14 C 4.275453 4.607210 2.823117 4.709965 5.363556 15 H 4.863876 5.175783 3.199833 5.204957 5.942328 16 S 4.835985 4.394087 4.394097 5.846513 5.846508 17 H 4.826884 5.441105 2.673346 4.856854 5.894361 18 O 5.088756 4.730072 4.730102 6.018678 6.018663 19 O 6.112852 5.479102 5.479100 7.123114 7.123114 11 12 13 14 15 11 C 0.000000 12 H 1.107305 0.000000 13 H 1.106646 1.747341 0.000000 14 C 2.651046 3.162297 3.623748 0.000000 15 H 3.162301 3.309641 4.232978 1.107305 0.000000 16 S 1.785024 2.439708 2.442848 1.785025 2.439707 17 H 3.623746 4.232974 4.491390 1.106646 1.747341 18 O 2.639452 3.563304 2.826060 2.639457 3.563306 19 O 2.662979 2.788524 3.243273 2.662976 2.788518 16 17 18 19 16 S 0.000000 17 H 2.442848 0.000000 18 O 1.445148 2.826064 0.000000 19 O 1.444708 3.243272 2.489068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4905189 0.7048237 0.6281178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6094565656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000297 0.000000 0.000266 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961564102373E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325434 -0.000035717 -0.000140281 2 6 -0.000166200 0.000000126 0.000801023 3 6 -0.000166177 0.000000418 0.000801079 4 6 -0.000325365 0.000035675 -0.000140000 5 6 -0.000509296 -0.000012094 -0.001205215 6 6 -0.000509351 0.000011405 -0.001205426 7 1 -0.000026795 -0.000003040 -0.000013059 8 1 -0.000026784 0.000003036 -0.000013015 9 1 -0.000044139 0.000003964 -0.000176215 10 1 -0.000044143 -0.000004072 -0.000176248 11 6 -0.000175377 0.000119894 0.001286044 12 1 -0.000029284 0.000082269 0.000143412 13 1 -0.000024211 -0.000043284 0.000165098 14 6 -0.000175377 -0.000119029 0.001285969 15 1 -0.000029296 -0.000082159 0.000143438 16 16 0.000756837 0.000000002 0.000194092 17 1 -0.000024200 0.000043379 0.000165047 18 8 0.002679323 -0.000000321 -0.000013296 19 8 -0.000834733 -0.000000449 -0.001902446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679323 RMS 0.000602680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005852389 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.45953 # 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 -1.896019 1.411921 -0.126386 2 6 0 -0.709348 0.711568 -0.313626 3 6 0 -0.709404 -0.711708 -0.313190 4 6 0 -1.896132 -1.411852 -0.125531 5 6 0 -3.085919 -0.697264 0.085678 6 6 0 -3.085863 0.697557 0.085259 7 1 0 -1.902631 2.500133 -0.123245 8 1 0 -1.902832 -2.500061 -0.121731 9 1 0 -4.013705 -1.241567 0.258681 10 1 0 -4.013604 1.242039 0.257938 11 6 0 0.648027 1.326335 -0.409905 12 1 0 0.882174 1.663162 -1.438556 13 1 0 0.740893 2.242572 0.203963 14 6 0 0.647923 -1.326641 -0.409076 15 1 0 0.882049 -1.664134 -1.437513 16 16 0 1.705910 -0.000021 0.144174 17 1 0 0.740713 -2.242499 0.205370 18 8 0 1.750103 0.000432 1.588647 19 8 0 2.948484 -0.000304 -0.593078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390590 0.000000 3 C 2.439826 1.423276 0.000000 4 C 2.823772 2.439826 1.390590 0.000000 5 C 2.430945 2.791477 2.409799 1.403866 0.000000 6 C 1.403866 2.409799 2.791477 2.430945 1.394820 7 H 1.088237 2.158503 3.431588 3.911991 3.415724 8 H 3.911991 3.431588 2.158503 1.088237 2.166286 9 H 3.416705 3.880857 3.395025 2.158873 1.089487 10 H 2.158873 3.395025 3.880857 3.416705 2.156657 11 C 2.561225 1.493209 2.450631 3.748503 4.275852 12 H 3.082736 2.168856 3.072389 4.347266 4.862166 13 H 2.784316 2.171421 3.331453 4.518549 4.827123 14 C 3.748503 2.450631 1.493209 2.561225 3.818700 15 H 4.347278 3.072397 2.168857 3.082731 4.358867 16 S 3.878230 2.559181 2.559183 3.878236 4.842643 17 H 4.518540 3.331448 2.171420 2.784318 4.128583 18 O 4.269408 3.189555 3.189562 4.269425 5.112026 19 O 5.067680 3.736922 3.736921 5.067679 6.112322 6 7 8 9 10 6 C 0.000000 7 H 2.166286 0.000000 8 H 3.415724 5.000195 0.000000 9 H 2.156657 4.313099 2.486827 0.000000 10 H 1.089487 2.486827 4.313099 2.483606 0.000000 11 C 3.818701 2.822380 4.607736 5.364035 4.709981 12 H 4.358867 3.191505 5.179064 5.940345 5.198468 13 H 4.128586 2.676121 5.439479 5.894780 4.858932 14 C 4.275850 4.607735 2.822380 4.709980 5.364033 15 H 4.862174 5.179079 3.191492 5.198466 5.940355 16 S 4.842641 4.398164 4.398173 5.853934 5.853929 17 H 4.827115 5.439468 2.676129 4.858930 5.894769 18 O 5.112018 4.745687 4.745714 6.044242 6.044228 19 O 6.112323 5.477795 5.477793 7.123083 7.123083 11 12 13 14 15 11 C 0.000000 12 H 1.107429 0.000000 13 H 1.106774 1.747440 0.000000 14 C 2.652976 3.170745 3.622671 0.000000 15 H 3.170749 3.327296 4.239896 1.107429 0.000000 16 S 1.784753 2.439212 2.442142 1.784753 2.439211 17 H 3.622669 4.239893 4.485071 1.106774 1.747440 18 O 2.639470 3.561170 2.821887 2.639474 3.561172 19 O 2.661884 2.784167 3.246417 2.661881 2.784161 16 17 18 19 16 S 0.000000 17 H 2.442142 0.000000 18 O 1.445149 2.821891 0.000000 19 O 1.444829 3.246415 2.489185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926742 0.7033567 0.6266928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5268032949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964619552336E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307245 -0.000034928 -0.000138297 2 6 -0.000160260 0.000000566 0.000769169 3 6 -0.000160239 -0.000000046 0.000769216 4 6 -0.000307187 0.000034881 -0.000138049 5 6 -0.000475133 -0.000012026 -0.001161985 6 6 -0.000475180 0.000011359 -0.001162169 7 1 -0.000025260 -0.000002977 -0.000012856 8 1 -0.000025252 0.000002973 -0.000012818 9 1 -0.000040276 0.000003930 -0.000169606 10 1 -0.000040279 -0.000004034 -0.000169635 11 6 -0.000168571 0.000115511 0.001249679 12 1 -0.000027947 0.000079691 0.000140986 13 1 -0.000023605 -0.000043655 0.000160093 14 6 -0.000168572 -0.000114676 0.001249617 15 1 -0.000027958 -0.000079585 0.000141014 16 16 0.000714088 0.000000005 0.000189148 17 1 -0.000023595 0.000043747 0.000160045 18 8 0.002582010 -0.000000297 -0.000037484 19 8 -0.000839537 -0.000000437 -0.001826066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582010 RMS 0.000581123 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006123412 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.70394 # 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 -1.898636 1.411789 -0.127626 2 6 0 -0.710593 0.711484 -0.306906 3 6 0 -0.710649 -0.711619 -0.306469 4 6 0 -1.898749 -1.411720 -0.126769 5 6 0 -3.090121 -0.697281 0.075498 6 6 0 -3.090065 0.697568 0.075078 7 1 0 -1.905221 2.500010 -0.124608 8 1 0 -1.905422 -2.499939 -0.123091 9 1 0 -4.019216 -1.241608 0.241237 10 1 0 -4.019115 1.242069 0.240491 11 6 0 0.646474 1.327299 -0.398889 12 1 0 0.879556 1.672069 -1.425280 13 1 0 0.738478 2.239302 0.221608 14 6 0 0.646370 -1.327598 -0.398060 15 1 0 0.879430 -1.673031 -1.424233 16 16 0 1.708113 -0.000021 0.144745 17 1 0 0.738299 -2.239219 0.223010 18 8 0 1.767104 0.000430 1.588694 19 8 0 2.943163 -0.000306 -0.605271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390689 0.000000 3 C 2.439705 1.423104 0.000000 4 C 2.823509 2.439705 1.390689 0.000000 5 C 2.430858 2.791596 2.409978 1.403817 0.000000 6 C 1.403817 2.409978 2.791596 2.430858 1.394849 7 H 1.088246 2.158517 3.431420 3.911736 3.415656 8 H 3.911736 3.431420 2.158517 1.088246 2.166224 9 H 3.416641 3.880981 3.395215 2.158876 1.089485 10 H 2.158876 3.395215 3.880981 3.416641 2.156695 11 C 2.560919 1.493090 2.451023 3.748924 4.276226 12 H 3.077336 2.168422 3.076111 4.349122 4.860503 13 H 2.785877 2.171028 3.329681 4.517333 4.827323 14 C 3.748924 2.451023 1.493090 2.560919 3.818760 15 H 4.349132 3.076118 2.168423 3.077332 4.354150 16 S 3.882786 2.561321 2.561323 3.882791 4.849126 17 H 4.517325 3.329676 2.171027 2.785879 4.129907 18 O 4.286646 3.199668 3.199674 4.286661 5.135095 19 O 5.066081 3.734381 3.734380 5.066080 6.111444 6 7 8 9 10 6 C 0.000000 7 H 2.166224 0.000000 8 H 3.415656 4.999950 0.000000 9 H 2.156695 4.313064 2.486817 0.000000 10 H 1.089485 2.486817 4.313064 2.483677 0.000000 11 C 3.818760 2.821636 4.608252 5.364486 4.709967 12 H 4.354149 3.183114 5.182417 5.938413 5.191981 13 H 4.129910 2.678989 5.437778 5.895148 4.861021 14 C 4.276225 4.608251 2.821636 4.709967 5.364484 15 H 4.860510 5.182430 3.183103 5.191979 5.938422 16 S 4.849123 4.402147 4.402154 5.861156 5.861152 17 H 4.827315 5.437769 2.678996 4.861019 5.895139 18 O 5.135088 4.761227 4.761250 6.069580 6.069568 19 O 6.111444 5.476263 5.476261 7.122649 7.122649 11 12 13 14 15 11 C 0.000000 12 H 1.107552 0.000000 13 H 1.106902 1.747540 0.000000 14 C 2.654897 3.179239 3.621499 0.000000 15 H 3.179242 3.345100 4.246765 1.107552 0.000000 16 S 1.784487 2.438723 2.441448 1.784488 2.438722 17 H 3.621497 4.246762 4.478522 1.106902 1.747540 18 O 2.639485 3.558954 2.817720 2.639488 3.558956 19 O 2.660810 2.779879 3.249648 2.660808 2.779874 16 17 18 19 16 S 0.000000 17 H 2.441449 0.000000 18 O 1.445154 2.817723 0.000000 19 O 1.444947 3.249647 2.489297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4947459 0.7019293 0.6253067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4462449060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967566970855E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289644 -0.000034148 -0.000136090 2 6 -0.000154346 0.000001015 0.000738136 3 6 -0.000154330 -0.000000519 0.000738179 4 6 -0.000289595 0.000034100 -0.000135878 5 6 -0.000442466 -0.000011947 -0.001119541 6 6 -0.000442506 0.000011302 -0.001119702 7 1 -0.000023778 -0.000002915 -0.000012630 8 1 -0.000023771 0.000002910 -0.000012596 9 1 -0.000036599 0.000003897 -0.000163139 10 1 -0.000036602 -0.000003998 -0.000163164 11 6 -0.000161854 0.000111114 0.001213355 12 1 -0.000026667 0.000077073 0.000138519 13 1 -0.000022990 -0.000043986 0.000155051 14 6 -0.000161856 -0.000110309 0.001213307 15 1 -0.000026677 -0.000076971 0.000138547 16 16 0.000673063 0.000000008 0.000184037 17 1 -0.000022980 0.000044076 0.000155005 18 8 0.002486043 -0.000000276 -0.000060344 19 8 -0.000842446 -0.000000425 -0.001751050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486043 RMS 0.000559975 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006412874 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.94834 # 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 -1.901191 1.411658 -0.128890 2 6 0 -0.711831 0.711400 -0.300216 3 6 0 -0.711888 -0.711531 -0.299779 4 6 0 -1.901304 -1.411590 -0.128031 5 6 0 -3.094185 -0.697299 0.065328 6 6 0 -3.094129 0.697580 0.064906 7 1 0 -1.907748 2.499889 -0.125997 8 1 0 -1.907947 -2.499818 -0.124476 9 1 0 -4.024525 -1.241647 0.223835 10 1 0 -4.024425 1.242099 0.223086 11 6 0 0.644924 1.328257 -0.387798 12 1 0 0.876986 1.681047 -1.411823 13 1 0 0.736044 2.235915 0.239391 14 6 0 0.644820 -1.328549 -0.386970 15 1 0 0.876858 -1.681999 -1.410772 16 16 0 1.710257 -0.000021 0.145319 17 1 0 0.735865 -2.235820 0.240789 18 8 0 1.784082 0.000429 1.588594 19 8 0 2.937633 -0.000309 -0.617409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390788 0.000000 3 C 2.439586 1.422932 0.000000 4 C 2.823249 2.439586 1.390788 0.000000 5 C 2.430773 2.791714 2.410155 1.403768 0.000000 6 C 1.403768 2.410155 2.791714 2.430773 1.394879 7 H 1.088254 2.158532 3.431254 3.911485 3.415589 8 H 3.911485 3.431254 2.158532 1.088254 2.166163 9 H 3.416576 3.881104 3.395403 2.158879 1.089483 10 H 2.158879 3.395403 3.881103 3.416576 2.156733 11 C 2.560604 1.492973 2.451413 3.749336 4.276580 12 H 3.071930 2.168000 3.079869 4.351025 4.858878 13 H 2.787479 2.170636 3.327859 4.516071 4.827493 14 C 3.749336 2.451413 1.492973 2.560604 3.818797 15 H 4.351034 3.079875 2.168000 3.071926 4.349447 16 S 3.887235 2.563423 2.563424 3.887238 4.855436 17 H 4.516064 3.327856 2.170635 2.787480 4.131237 18 O 4.303784 3.209777 3.209782 4.303796 5.157969 19 O 5.064240 3.731720 3.731719 5.064238 6.110217 6 7 8 9 10 6 C 0.000000 7 H 2.166163 0.000000 8 H 3.415589 4.999708 0.000000 9 H 2.156733 4.313029 2.486808 0.000000 10 H 1.089483 2.486808 4.313029 2.483746 0.000000 11 C 3.818797 2.820886 4.608759 5.364910 4.709928 12 H 4.349447 3.174680 5.185822 5.936525 5.185502 13 H 4.131239 2.681944 5.436015 5.895481 4.863126 14 C 4.276580 4.608758 2.820886 4.709928 5.364909 15 H 4.858885 5.185833 3.174670 5.185500 5.936533 16 S 4.855434 4.406033 4.406039 5.868179 5.868176 17 H 4.827487 5.436006 2.681950 4.863125 5.895473 18 O 5.157963 4.776686 4.776706 6.094689 6.094678 19 O 6.110217 5.474504 5.474502 7.121815 7.121816 11 12 13 14 15 11 C 0.000000 12 H 1.107673 0.000000 13 H 1.107028 1.747641 0.000000 14 C 2.656807 3.187772 3.620228 0.000000 15 H 3.187775 3.363046 4.253577 1.107673 0.000000 16 S 1.784229 2.438242 2.440769 1.784229 2.438241 17 H 3.620227 4.253574 4.471735 1.107028 1.747641 18 O 2.639495 3.556656 2.813562 2.639498 3.556657 19 O 2.659760 2.775666 3.252968 2.659758 2.775661 16 17 18 19 16 S 0.000000 17 H 2.440769 0.000000 18 O 1.445162 2.813564 0.000000 19 O 1.445062 3.252967 2.489403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4967358 0.7005412 0.6239592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3677852581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970408304281E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272630 -0.000033379 -0.000133693 2 6 -0.000148472 0.000001471 0.000707907 3 6 -0.000148455 -0.000000998 0.000707945 4 6 -0.000272590 0.000033328 -0.000133509 5 6 -0.000411254 -0.000011860 -0.001077875 6 6 -0.000411287 0.000011236 -0.001078017 7 1 -0.000022347 -0.000002853 -0.000012383 8 1 -0.000022342 0.000002848 -0.000012355 9 1 -0.000033103 0.000003866 -0.000156811 10 1 -0.000033104 -0.000003962 -0.000156832 11 6 -0.000155232 0.000106715 0.001177102 12 1 -0.000025442 0.000074421 0.000136013 13 1 -0.000022367 -0.000044276 0.000149977 14 6 -0.000155235 -0.000105939 0.001177066 15 1 -0.000025452 -0.000074323 0.000136040 16 16 0.000633718 0.000000013 0.000178792 17 1 -0.000022357 0.000044363 0.000149934 18 8 0.002391482 -0.000000259 -0.000081869 19 8 -0.000843532 -0.000000412 -0.001677433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391482 RMS 0.000539234 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006721899 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.19275 # 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 -1.903684 1.411530 -0.130177 2 6 0 -0.713063 0.711318 -0.293559 3 6 0 -0.713119 -0.711444 -0.293121 4 6 0 -1.903796 -1.411462 -0.129317 5 6 0 -3.098110 -0.697318 0.055167 6 6 0 -3.098054 0.697593 0.054744 7 1 0 -1.910210 2.499770 -0.127409 8 1 0 -1.910408 -2.499700 -0.125885 9 1 0 -4.029634 -1.241686 0.206474 10 1 0 -4.029534 1.242127 0.205722 11 6 0 0.643379 1.329208 -0.376634 12 1 0 0.874463 1.690093 -1.398185 13 1 0 0.733591 2.232406 0.257309 14 6 0 0.643275 -1.329493 -0.375806 15 1 0 0.874335 -1.691034 -1.397130 16 16 0 1.712343 -0.000021 0.145896 17 1 0 0.733414 -2.232301 0.258702 18 8 0 1.801032 0.000427 1.588345 19 8 0 2.931893 -0.000312 -0.629489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390888 0.000000 3 C 2.439470 1.422762 0.000000 4 C 2.822993 2.439470 1.390888 0.000000 5 C 2.430688 2.791829 2.410329 1.403717 0.000000 6 C 1.403717 2.410329 2.791829 2.430688 1.394910 7 H 1.088263 2.158547 3.431090 3.911238 3.415524 8 H 3.911238 3.431090 2.158547 1.088263 2.166101 9 H 3.416511 3.881223 3.395588 2.158880 1.089480 10 H 2.158880 3.395588 3.881223 3.416511 2.156772 11 C 2.560283 1.492858 2.451800 3.749739 4.276914 12 H 3.066519 2.167588 3.083661 4.352975 4.857293 13 H 2.789123 2.170248 3.325989 4.514762 4.827637 14 C 3.749739 2.451800 1.492858 2.560283 3.818814 15 H 4.352983 3.083666 2.167589 3.066516 4.344762 16 S 3.891574 2.565486 2.565487 3.891577 4.861575 17 H 4.514756 3.325985 2.170247 2.789124 4.132575 18 O 4.320816 3.219876 3.219880 4.320827 5.180644 19 O 5.062155 3.728937 3.728936 5.062154 6.108642 6 7 8 9 10 6 C 0.000000 7 H 2.166101 0.000000 8 H 3.415524 4.999469 0.000000 9 H 2.156772 4.312995 2.486800 0.000000 10 H 1.089480 2.486800 4.312995 2.483814 0.000000 11 C 3.818815 2.820131 4.609256 5.365311 4.709866 12 H 4.344761 3.166204 5.189279 5.934679 5.179032 13 H 4.132577 2.684991 5.434188 5.895780 4.865252 14 C 4.276914 4.609255 2.820131 4.709865 5.365310 15 H 4.857299 5.189289 3.166196 5.179031 5.934686 16 S 4.861573 4.409823 4.409828 5.875006 5.875003 17 H 4.827631 5.434181 2.684996 4.865251 5.895772 18 O 5.180638 4.792060 4.792077 6.119565 6.119556 19 O 6.108642 5.472518 5.472516 7.120582 7.120583 11 12 13 14 15 11 C 0.000000 12 H 1.107792 0.000000 13 H 1.107154 1.747744 0.000000 14 C 2.658702 3.196342 3.618856 0.000000 15 H 3.196345 3.381127 4.260324 1.107792 0.000000 16 S 1.783977 2.437768 2.440103 1.783977 2.437768 17 H 3.618855 4.260322 4.464708 1.107154 1.747744 18 O 2.639501 3.554274 2.809416 2.639504 3.554275 19 O 2.658733 2.771530 3.256374 2.658731 2.771526 16 17 18 19 16 S 0.000000 17 H 2.440103 0.000000 18 O 1.445173 2.809419 0.000000 19 O 1.445173 3.256374 2.489506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4986458 0.6991923 0.6226503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2914280107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000272 0.000000 0.000295 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973145493501E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256177 -0.000032616 -0.000131125 2 6 -0.000142655 0.000001949 0.000678462 3 6 -0.000142642 -0.000001497 0.000678495 4 6 -0.000256144 0.000032564 -0.000130970 5 6 -0.000381475 -0.000011737 -0.001036985 6 6 -0.000381503 0.000011134 -0.001037112 7 1 -0.000020966 -0.000002794 -0.000012119 8 1 -0.000020961 0.000002789 -0.000012094 9 1 -0.000029786 0.000003833 -0.000150617 10 1 -0.000029787 -0.000003926 -0.000150635 11 6 -0.000148714 0.000102325 0.001140951 12 1 -0.000024272 0.000071738 0.000133469 13 1 -0.000021736 -0.000044524 0.000144876 14 6 -0.000148717 -0.000101577 0.001140925 15 1 -0.000024280 -0.000071643 0.000133497 16 16 0.000596049 0.000000016 0.000173433 17 1 -0.000021728 0.000044608 0.000144835 18 8 0.002298373 -0.000000243 -0.000102053 19 8 -0.000842878 -0.000000398 -0.001605232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298373 RMS 0.000518900 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007051770 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.43715 # 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 -1.906114 1.411404 -0.131487 2 6 0 -0.714287 0.711235 -0.286932 3 6 0 -0.714343 -0.711358 -0.286494 4 6 0 -1.906225 -1.411337 -0.130625 5 6 0 -3.101897 -0.697337 0.045016 6 6 0 -3.101842 0.697606 0.044592 7 1 0 -1.912606 2.499652 -0.128843 8 1 0 -1.912804 -2.499583 -0.127317 9 1 0 -4.034543 -1.241724 0.189154 10 1 0 -4.034444 1.242155 0.188400 11 6 0 0.641837 1.330151 -0.365398 12 1 0 0.871987 1.699202 -1.384366 13 1 0 0.731122 2.228776 0.275357 14 6 0 0.641733 -1.330429 -0.364571 15 1 0 0.871857 -1.700133 -1.383306 16 16 0 1.714369 -0.000021 0.146477 17 1 0 0.730945 -2.228659 0.276746 18 8 0 1.817951 0.000425 1.587947 19 8 0 2.925944 -0.000315 -0.641509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390988 0.000000 3 C 2.439357 1.422593 0.000000 4 C 2.822740 2.439357 1.390989 0.000000 5 C 2.430604 2.791943 2.410500 1.403665 0.000000 6 C 1.403665 2.410500 2.791943 2.430604 1.394942 7 H 1.088271 2.158563 3.430929 3.910994 3.415461 8 H 3.910994 3.430929 2.158563 1.088271 2.166040 9 H 3.416447 3.881341 3.395771 2.158880 1.089478 10 H 2.158880 3.395771 3.881341 3.416447 2.156810 11 C 2.559955 1.492745 2.452185 3.750133 4.277229 12 H 3.061107 2.167188 3.087485 4.354972 4.855747 13 H 2.790812 2.169863 3.324068 4.513407 4.827756 14 C 3.750132 2.452185 1.492745 2.559955 3.818813 15 H 4.354978 3.087490 2.167189 3.061104 4.340096 16 S 3.895803 2.567509 2.567510 3.895806 4.867542 17 H 4.513401 3.324065 2.169862 2.790813 4.133924 18 O 4.337738 3.229962 3.229965 4.337748 5.203116 19 O 5.059828 3.726032 3.726031 5.059827 6.106720 6 7 8 9 10 6 C 0.000000 7 H 2.166040 0.000000 8 H 3.415461 4.999235 0.000000 9 H 2.156810 4.312961 2.486793 0.000000 10 H 1.089478 2.486793 4.312961 2.483879 0.000000 11 C 3.818813 2.819374 4.609744 5.365687 4.709781 12 H 4.340095 3.157692 5.192786 5.932878 5.172577 13 H 4.133926 2.688131 5.432298 5.896046 4.867402 14 C 4.277229 4.609743 2.819374 4.709781 5.365687 15 H 4.855752 5.192794 3.157684 5.172575 5.932884 16 S 4.867540 4.413515 4.413520 5.881636 5.881633 17 H 4.827751 5.432292 2.688136 4.867401 5.896040 18 O 5.203111 4.807344 4.807359 6.144204 6.144197 19 O 6.106720 5.470305 5.470303 7.118952 7.118953 11 12 13 14 15 11 C 0.000000 12 H 1.107909 0.000000 13 H 1.107278 1.747847 0.000000 14 C 2.660580 3.204943 3.617379 0.000000 15 H 3.204945 3.399335 4.267001 1.107909 0.000000 16 S 1.783732 2.437303 2.439451 1.783732 2.437303 17 H 3.617378 4.266999 4.457435 1.107278 1.747847 18 O 2.639503 3.551807 2.805287 2.639505 3.551808 19 O 2.657729 2.767478 3.259867 2.657728 2.767475 16 17 18 19 16 S 0.000000 17 H 2.439451 0.000000 18 O 1.445187 2.805289 0.000000 19 O 1.445281 3.259867 2.489603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004775 0.6978826 0.6213796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2171755274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000265 0.000000 0.000302 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975780471566E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240339 -0.000031871 -0.000128400 2 6 -0.000136886 0.000002409 0.000649789 3 6 -0.000136875 -0.000001979 0.000649816 4 6 -0.000240312 0.000031818 -0.000128267 5 6 -0.000353062 -0.000011635 -0.000996873 6 6 -0.000353085 0.000011052 -0.000996981 7 1 -0.000019638 -0.000002734 -0.000011842 8 1 -0.000019634 0.000002729 -0.000011820 9 1 -0.000026633 0.000003802 -0.000144560 10 1 -0.000026634 -0.000003891 -0.000144576 11 6 -0.000142298 0.000097949 0.001104920 12 1 -0.000023151 0.000069027 0.000130889 13 1 -0.000021101 -0.000044727 0.000139757 14 6 -0.000142300 -0.000097227 0.001104904 15 1 -0.000023159 -0.000068936 0.000130917 16 16 0.000559944 0.000000017 0.000168007 17 1 -0.000021094 0.000044809 0.000139718 18 8 0.002206766 -0.000000228 -0.000120909 19 8 -0.000840510 -0.000000384 -0.001534489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206766 RMS 0.000498971 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007404735 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.68156 # 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 -1.908479 1.411279 -0.132820 2 6 0 -0.715502 0.711154 -0.280335 3 6 0 -0.715558 -0.711272 -0.279897 4 6 0 -1.908590 -1.411213 -0.131956 5 6 0 -3.105546 -0.697356 0.034876 6 6 0 -3.105491 0.697619 0.034451 7 1 0 -1.914936 2.499536 -0.130300 8 1 0 -1.915134 -2.499468 -0.128770 9 1 0 -4.039255 -1.241761 0.171876 10 1 0 -4.039156 1.242182 0.171120 11 6 0 0.640300 1.331085 -0.354092 12 1 0 0.869557 1.708370 -1.370366 13 1 0 0.728636 2.225020 0.293529 14 6 0 0.640196 -1.331355 -0.353264 15 1 0 0.869426 -1.709292 -1.369303 16 16 0 1.716336 -0.000021 0.147059 17 1 0 0.728460 -2.224893 0.294915 18 8 0 1.834837 0.000424 1.587397 19 8 0 2.919787 -0.000319 -0.653467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391089 0.000000 3 C 2.439245 1.422426 0.000000 4 C 2.822492 2.439245 1.391089 0.000000 5 C 2.430522 2.792055 2.410668 1.403613 0.000000 6 C 1.403613 2.410668 2.792055 2.430522 1.394975 7 H 1.088279 2.158579 3.430769 3.910755 3.415400 8 H 3.910755 3.430769 2.158579 1.088279 2.165980 9 H 3.416382 3.881456 3.395950 2.158879 1.089476 10 H 2.158879 3.395950 3.881456 3.416382 2.156849 11 C 2.559622 1.492633 2.452566 3.750518 4.277526 12 H 3.055694 2.166799 3.091340 4.357013 4.854242 13 H 2.792548 2.169481 3.322097 4.512005 4.827850 14 C 3.750517 2.452566 1.492633 2.559622 3.818794 15 H 4.357019 3.091344 2.166800 3.055692 4.335451 16 S 3.899921 2.569489 2.569490 3.899924 4.873337 17 H 4.512001 3.322095 2.169480 2.792549 4.135286 18 O 4.354546 3.240030 3.240033 4.354554 5.225381 19 O 5.057256 3.723003 3.723002 5.057255 6.104451 6 7 8 9 10 6 C 0.000000 7 H 2.165980 0.000000 8 H 3.415400 4.999004 0.000000 9 H 2.156849 4.312928 2.486786 0.000000 10 H 1.089476 2.486786 4.312928 2.483943 0.000000 11 C 3.818795 2.818615 4.610221 5.366042 4.709677 12 H 4.335451 3.149145 5.196341 5.931123 5.166137 13 H 4.135288 2.691369 5.430344 5.896283 4.869579 14 C 4.277526 4.610221 2.818615 4.709677 5.366042 15 H 4.854247 5.196348 3.149138 5.166136 5.931128 16 S 4.873336 4.417109 4.417113 5.888069 5.888068 17 H 4.827846 5.430339 2.691373 4.869578 5.896278 18 O 5.225377 4.822535 4.822547 6.168604 6.168598 19 O 6.104451 5.467863 5.467862 7.116926 7.116926 11 12 13 14 15 11 C 0.000000 12 H 1.108024 0.000000 13 H 1.107401 1.747952 0.000000 14 C 2.662440 3.213570 3.615794 0.000000 15 H 3.213572 3.417662 4.273598 1.108024 0.000000 16 S 1.783494 2.436846 2.438814 1.783494 2.436845 17 H 3.615793 4.273596 4.449913 1.107401 1.747952 18 O 2.639500 3.549255 2.801179 2.639501 3.549256 19 O 2.656751 2.763513 3.263445 2.656749 2.763511 16 17 18 19 16 S 0.000000 17 H 2.438814 0.000000 18 O 1.445204 2.801181 0.000000 19 O 1.445384 3.263445 2.489696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5022327 0.6966118 0.6201470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1450306825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000259 0.000000 0.000309 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978315161198E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225083 -0.000031140 -0.000125534 2 6 -0.000131186 0.000002868 0.000621870 3 6 -0.000131177 -0.000002458 0.000621896 4 6 -0.000225060 0.000031086 -0.000125423 5 6 -0.000325995 -0.000011526 -0.000957532 6 6 -0.000326014 0.000010965 -0.000957626 7 1 -0.000018361 -0.000002676 -0.000011551 8 1 -0.000018358 0.000002671 -0.000011533 9 1 -0.000023643 0.000003772 -0.000138637 10 1 -0.000023644 -0.000003857 -0.000138650 11 6 -0.000135992 0.000093598 0.001069040 12 1 -0.000022079 0.000066293 0.000128273 13 1 -0.000020462 -0.000044886 0.000134623 14 6 -0.000135995 -0.000092904 0.001069031 15 1 -0.000022087 -0.000066204 0.000128301 16 16 0.000525407 0.000000020 0.000162527 17 1 -0.000020455 0.000044964 0.000134585 18 8 0.002116694 -0.000000215 -0.000138442 19 8 -0.000836510 -0.000000371 -0.001465216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116694 RMS 0.000479444 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007782110 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.92596 # 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 -1.910779 1.411157 -0.134173 2 6 0 -0.716708 0.711074 -0.273769 3 6 0 -0.716764 -0.711188 -0.273331 4 6 0 -1.910890 -1.411091 -0.133309 5 6 0 -3.109058 -0.697376 0.024747 6 6 0 -3.109003 0.697633 0.024321 7 1 0 -1.917199 2.499423 -0.131777 8 1 0 -1.917396 -2.499355 -0.130245 9 1 0 -4.043770 -1.241797 0.154639 10 1 0 -4.043671 1.242207 0.153882 11 6 0 0.638767 1.332008 -0.342716 12 1 0 0.867172 1.717594 -1.356187 13 1 0 0.726135 2.221138 0.311823 14 6 0 0.638663 -1.332271 -0.341889 15 1 0 0.867041 -1.718505 -1.355118 16 16 0 1.718244 -0.000021 0.147644 17 1 0 0.725960 -2.220999 0.313205 18 8 0 1.851685 0.000422 1.586695 19 8 0 2.913423 -0.000322 -0.665359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391190 0.000000 3 C 2.439136 1.422262 0.000000 4 C 2.822249 2.439136 1.391190 0.000000 5 C 2.430440 2.792164 2.410833 1.403559 0.000000 6 C 1.403559 2.410833 2.792164 2.430440 1.395009 7 H 1.088287 2.158595 3.430613 3.910520 3.415340 8 H 3.910520 3.430613 2.158595 1.088287 2.165920 9 H 3.416318 3.881569 3.396126 2.158877 1.089474 10 H 2.158877 3.396126 3.881569 3.416318 2.156887 11 C 2.559285 1.492523 2.452943 3.750893 4.277806 12 H 3.050284 2.166422 3.095223 4.359098 4.852779 13 H 2.794333 2.169103 3.320075 4.510558 4.827923 14 C 3.750893 2.452943 1.492523 2.559285 3.818760 15 H 4.359103 3.095227 2.166423 3.050282 4.330831 16 S 3.903928 2.571427 2.571428 3.903930 4.878960 17 H 4.510554 3.320072 2.169103 2.794334 4.136665 18 O 4.371235 3.250076 3.250079 4.371242 5.247435 19 O 5.054439 3.719849 3.719848 5.054438 6.101836 6 7 8 9 10 6 C 0.000000 7 H 2.165920 0.000000 8 H 3.415340 4.998778 0.000000 9 H 2.156887 4.312895 2.486780 0.000000 10 H 1.089474 2.486780 4.312895 2.484005 0.000000 11 C 3.818760 2.817857 4.610690 5.366376 4.709555 12 H 4.330830 3.140567 5.199943 5.929413 5.159718 13 H 4.136667 2.694706 5.428327 5.896492 4.871787 14 C 4.277805 4.610689 2.817857 4.709554 5.366375 15 H 4.852782 5.199949 3.140562 5.159717 5.929418 16 S 4.878960 4.420605 4.420608 5.894308 5.894306 17 H 4.827920 5.428322 2.694710 4.871786 5.896488 18 O 5.247432 4.837627 4.837638 6.192760 6.192755 19 O 6.101837 5.465194 5.465192 7.114505 7.114506 11 12 13 14 15 11 C 0.000000 12 H 1.108137 0.000000 13 H 1.107522 1.748057 0.000000 14 C 2.664279 3.222218 3.614098 0.000000 15 H 3.222220 3.436099 4.280109 1.108137 0.000000 16 S 1.783263 2.436397 2.438192 1.783263 2.436397 17 H 3.614097 4.280107 4.442137 1.107522 1.748057 18 O 2.639492 3.546617 2.797095 2.639493 3.546618 19 O 2.655797 2.759641 3.267108 2.655796 2.759638 16 17 18 19 16 S 0.000000 17 H 2.438192 0.000000 18 O 1.445224 2.797096 0.000000 19 O 1.445485 3.267107 2.489785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5039130 0.6953800 0.6189523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0749957209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000253 0.000000 0.000316 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980751471809E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210402 -0.000030423 -0.000122540 2 6 -0.000125565 0.000003332 0.000594695 3 6 -0.000125558 -0.000002941 0.000594715 4 6 -0.000210383 0.000030369 -0.000122447 5 6 -0.000300240 -0.000011409 -0.000918963 6 6 -0.000300255 0.000010868 -0.000919044 7 1 -0.000017135 -0.000002619 -0.000011250 8 1 -0.000017132 0.000002613 -0.000011235 9 1 -0.000020812 0.000003742 -0.000132846 10 1 -0.000020812 -0.000003824 -0.000132856 11 6 -0.000129798 0.000089280 0.001033326 12 1 -0.000021056 0.000063538 0.000125625 13 1 -0.000019820 -0.000044997 0.000129479 14 6 -0.000129802 -0.000088612 0.001033324 15 1 -0.000021063 -0.000063453 0.000125653 16 16 0.000492397 0.000000020 0.000157008 17 1 -0.000019813 0.000045073 0.000129443 18 8 0.002028188 -0.000000203 -0.000154660 19 8 -0.000830939 -0.000000356 -0.001397425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028188 RMS 0.000460316 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008185914 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.17037 # 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 -1.913013 1.411038 -0.135548 2 6 0 -0.717903 0.710995 -0.267233 3 6 0 -0.717959 -0.711104 -0.266795 4 6 0 -1.913124 -1.410972 -0.134682 5 6 0 -3.112433 -0.697396 0.014628 6 6 0 -3.112378 0.697647 0.014202 7 1 0 -1.919395 2.499311 -0.133273 8 1 0 -1.919591 -2.499244 -0.131740 9 1 0 -4.048089 -1.241832 0.137445 10 1 0 -4.047991 1.242232 0.136686 11 6 0 0.637240 1.332920 -0.331273 12 1 0 0.864833 1.726868 -1.341826 13 1 0 0.723620 2.217127 0.330232 14 6 0 0.637136 -1.333175 -0.330445 15 1 0 0.864700 -1.727770 -1.340753 16 16 0 1.720093 -0.000021 0.148231 17 1 0 0.723446 -2.216977 0.331610 18 8 0 1.868493 0.000421 1.585838 19 8 0 2.906852 -0.000325 -0.677183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391290 0.000000 3 C 2.439030 1.422099 0.000000 4 C 2.822010 2.439030 1.391290 0.000000 5 C 2.430360 2.792272 2.410994 1.403505 0.000000 6 C 1.403505 2.410994 2.792272 2.430360 1.395043 7 H 1.088295 2.158612 3.430459 3.910289 3.415282 8 H 3.910289 3.430459 2.158612 1.088295 2.165860 9 H 3.416254 3.881680 3.396299 2.158874 1.089471 10 H 2.158874 3.396299 3.881679 3.416254 2.156925 11 C 2.558945 1.492416 2.453315 3.751260 4.278069 12 H 3.044878 2.166057 3.099134 4.361225 4.851357 13 H 2.796170 2.168729 3.318001 4.509065 4.827975 14 C 3.751260 2.453315 1.492416 2.558945 3.818711 15 H 4.361229 3.099137 2.166057 3.044877 4.326236 16 S 3.907823 2.573321 2.573321 3.907824 4.884413 17 H 4.509062 3.317999 2.168729 2.796170 4.138063 18 O 4.387801 3.260097 3.260100 4.387807 5.269276 19 O 5.051377 3.716569 3.716568 5.051376 6.098877 6 7 8 9 10 6 C 0.000000 7 H 2.165860 0.000000 8 H 3.415282 4.998555 0.000000 9 H 2.156925 4.312862 2.486774 0.000000 10 H 1.089471 2.486774 4.312862 2.484064 0.000000 11 C 3.818712 2.817101 4.611147 5.366689 4.709416 12 H 4.326235 3.131963 5.203590 5.927751 5.153320 13 H 4.138064 2.698147 5.426245 5.896675 4.874029 14 C 4.278069 4.611147 2.817101 4.709416 5.366689 15 H 4.851360 5.203596 3.131958 5.153319 5.927754 16 S 4.884412 4.424001 4.424003 5.900351 5.900349 17 H 4.827972 5.426241 2.698150 4.874028 5.896671 18 O 5.269273 4.852617 4.852626 6.216669 6.216665 19 O 6.098877 5.462296 5.462295 7.111692 7.111693 11 12 13 14 15 11 C 0.000000 12 H 1.108248 0.000000 13 H 1.107642 1.748163 0.000000 14 C 2.666095 3.230883 3.612287 0.000000 15 H 3.230884 3.454638 4.286526 1.108248 0.000000 16 S 1.783038 2.435957 2.437586 1.783038 2.435957 17 H 3.612286 4.286524 4.434103 1.107642 1.748163 18 O 2.639480 3.543893 2.793039 2.639481 3.543893 19 O 2.654870 2.755864 3.270852 2.654869 2.755862 16 17 18 19 16 S 0.000000 17 H 2.437586 0.000000 18 O 1.445247 2.793040 0.000000 19 O 1.445581 3.270852 2.489870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5055202 0.6941869 0.6177953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0070725478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983091296937E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196296 -0.000029720 -0.000119431 2 6 -0.000120029 0.000003790 0.000568248 3 6 -0.000120023 -0.000003418 0.000568267 4 6 -0.000196282 0.000029666 -0.000119354 5 6 -0.000275759 -0.000011289 -0.000881161 6 6 -0.000275772 0.000010769 -0.000881231 7 1 -0.000015959 -0.000002563 -0.000010939 8 1 -0.000015956 0.000002557 -0.000010926 9 1 -0.000018135 0.000003713 -0.000127185 10 1 -0.000018135 -0.000003791 -0.000127194 11 6 -0.000123721 0.000085005 0.000997802 12 1 -0.000020079 0.000060769 0.000122943 13 1 -0.000019174 -0.000045060 0.000124329 14 6 -0.000123724 -0.000084363 0.000997805 15 1 -0.000020086 -0.000060686 0.000122971 16 16 0.000460879 0.000000022 0.000151466 17 1 -0.000019168 0.000045134 0.000124295 18 8 0.001941274 -0.000000193 -0.000169580 19 8 -0.000823854 -0.000000342 -0.001331128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941274 RMS 0.000441583 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008615472 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.41477 # 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 -1.915180 1.410920 -0.136942 2 6 0 -0.719087 0.710917 -0.260726 3 6 0 -0.719143 -0.711022 -0.260288 4 6 0 -1.915291 -1.410856 -0.136075 5 6 0 -3.115670 -0.697416 0.004522 6 6 0 -3.115615 0.697661 0.004094 7 1 0 -1.921522 2.499202 -0.134789 8 1 0 -1.921718 -2.499135 -0.133254 9 1 0 -4.052214 -1.241866 0.120293 10 1 0 -4.052116 1.242256 0.119533 11 6 0 0.635719 1.333819 -0.319763 12 1 0 0.862538 1.736190 -1.327286 13 1 0 0.721092 2.212985 0.348752 14 6 0 0.635615 -1.334066 -0.318935 15 1 0 0.862404 -1.737082 -1.326208 16 16 0 1.721883 -0.000021 0.148818 17 1 0 0.720918 -2.212823 0.350126 18 8 0 1.885258 0.000419 1.584826 19 8 0 2.900075 -0.000328 -0.688937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391390 0.000000 3 C 2.438926 1.421939 0.000000 4 C 2.821776 2.438926 1.391390 0.000000 5 C 2.430282 2.792377 2.411152 1.403451 0.000000 6 C 1.403451 2.411152 2.792377 2.430282 1.395077 7 H 1.088302 2.158628 3.430307 3.910063 3.415225 8 H 3.910063 3.430307 2.158628 1.088302 2.165802 9 H 3.416191 3.881787 3.396469 2.158870 1.089469 10 H 2.158870 3.396469 3.881787 3.416191 2.156962 11 C 2.558604 1.492311 2.453683 3.751617 4.278317 12 H 3.039480 2.165703 3.103070 4.363395 4.849978 13 H 2.798059 2.168360 3.315874 4.507526 4.828009 14 C 3.751617 2.453683 1.492311 2.558604 3.818650 15 H 4.363398 3.103073 2.165704 3.039478 4.321668 16 S 3.911604 2.575169 2.575169 3.911605 4.889693 17 H 4.507523 3.315872 2.168360 2.798060 4.139482 18 O 4.404240 3.270089 3.270091 4.404244 5.290899 19 O 5.048069 3.713161 3.713161 5.048068 6.095573 6 7 8 9 10 6 C 0.000000 7 H 2.165802 0.000000 8 H 3.415225 4.998338 0.000000 9 H 2.156962 4.312830 2.486770 0.000000 10 H 1.089469 2.486770 4.312830 2.484122 0.000000 11 C 3.818650 2.816348 4.611595 5.366984 4.709263 12 H 4.321668 3.123336 5.207281 5.926136 5.146948 13 H 4.139483 2.701693 5.424099 5.896833 4.876307 14 C 4.278316 4.611595 2.816348 4.709263 5.366983 15 H 4.849981 5.207286 3.123332 5.146948 5.926139 16 S 4.889693 4.427296 4.427298 5.906199 5.906198 17 H 4.828006 5.424096 2.701695 4.876307 5.896830 18 O 5.290897 4.867501 4.867509 6.240328 6.240325 19 O 6.095573 5.459169 5.459168 7.108487 7.108488 11 12 13 14 15 11 C 0.000000 12 H 1.108356 0.000000 13 H 1.107761 1.748269 0.000000 14 C 2.667885 3.239559 3.610358 0.000000 15 H 3.239560 3.473272 4.292841 1.108356 0.000000 16 S 1.782821 2.435526 2.436996 1.782821 2.435526 17 H 3.610357 4.292840 4.425808 1.107761 1.748269 18 O 2.639463 3.541081 2.789015 2.639464 3.541082 19 O 2.653968 2.752189 3.274678 2.653967 2.752187 16 17 18 19 16 S 0.000000 17 H 2.436996 0.000000 18 O 1.445272 2.789017 0.000000 19 O 1.445673 3.274678 2.489951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070561 0.6930324 0.6166760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9412653311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985336511577E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182756 -0.000029034 -0.000116220 2 6 -0.000114586 0.000004236 0.000542527 3 6 -0.000114581 -0.000003882 0.000542543 4 6 -0.000182744 0.000028980 -0.000116157 5 6 -0.000252520 -0.000011159 -0.000844128 6 6 -0.000252530 0.000010659 -0.000844188 7 1 -0.000014835 -0.000002505 -0.000010618 8 1 -0.000014833 0.000002500 -0.000010607 9 1 -0.000015607 0.000003684 -0.000121652 10 1 -0.000015607 -0.000003759 -0.000121659 11 6 -0.000117784 0.000080825 0.000962482 12 1 -0.000019147 0.000057976 0.000120204 13 1 -0.000018526 -0.000045073 0.000119193 14 6 -0.000117788 -0.000080207 0.000962490 15 1 -0.000019152 -0.000057896 0.000120231 16 16 0.000430818 0.000000022 0.000145900 17 1 -0.000018520 0.000045144 0.000119159 18 8 0.001855990 -0.000000183 -0.000183151 19 8 -0.000815294 -0.000000328 -0.001266349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855990 RMS 0.000423243 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009070027 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.65918 # 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 -1.917280 1.410806 -0.138356 2 6 0 -0.720259 0.710840 -0.254248 3 6 0 -0.720314 -0.710941 -0.253810 4 6 0 -1.917391 -1.410742 -0.137488 5 6 0 -3.118771 -0.697436 -0.005572 6 6 0 -3.118716 0.697675 -0.006001 7 1 0 -1.923581 2.499095 -0.136323 8 1 0 -1.923777 -2.499030 -0.134786 9 1 0 -4.056146 -1.241899 0.103183 10 1 0 -4.056048 1.242279 0.102421 11 6 0 0.634203 1.334704 -0.308189 12 1 0 0.860286 1.745553 -1.312567 13 1 0 0.718551 2.208710 0.367378 14 6 0 0.634099 -1.334944 -0.307361 15 1 0 0.860151 -1.746435 -1.311484 16 16 0 1.723614 -0.000021 0.149407 17 1 0 0.718378 -2.208537 0.368748 18 8 0 1.901975 0.000418 1.583659 19 8 0 2.893093 -0.000331 -0.700618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391490 0.000000 3 C 2.438825 1.421782 0.000000 4 C 2.821548 2.438825 1.391490 0.000000 5 C 2.430205 2.792480 2.411306 1.403396 0.000000 6 C 1.403396 2.411306 2.792480 2.430205 1.395112 7 H 1.088310 2.158645 3.430159 3.909842 3.415170 8 H 3.909842 3.430159 2.158645 1.088310 2.165744 9 H 3.416128 3.881892 3.396635 2.158866 1.089467 10 H 2.158866 3.396635 3.881892 3.416128 2.156999 11 C 2.558262 1.492207 2.454045 3.751965 4.278549 12 H 3.034090 2.165362 3.107029 4.365604 4.848641 13 H 2.800005 2.167996 3.313695 4.505942 4.828025 14 C 3.751965 2.454045 1.492207 2.558262 3.818576 15 H 4.365607 3.107031 2.165362 3.034089 4.317131 16 S 3.915271 2.576970 2.576970 3.915272 4.894803 17 H 4.505940 3.313694 2.167996 2.800005 4.140924 18 O 4.420547 3.280048 3.280049 4.420551 5.312301 19 O 5.044516 3.709626 3.709625 5.044515 6.091925 6 7 8 9 10 6 C 0.000000 7 H 2.165744 0.000000 8 H 3.415170 4.998125 0.000000 9 H 2.156999 4.312799 2.486766 0.000000 10 H 1.089467 2.486766 4.312799 2.484179 0.000000 11 C 3.818577 2.815600 4.612032 5.367260 4.709098 12 H 4.317131 3.114689 5.211013 5.924569 5.140604 13 H 4.140925 2.705347 5.421889 5.896968 4.878626 14 C 4.278549 4.612032 2.815600 4.709097 5.367260 15 H 4.848644 5.211017 3.114686 5.140604 5.924572 16 S 4.894802 4.430491 4.430493 5.911854 5.911853 17 H 4.828022 5.421886 2.705349 4.878626 5.896966 18 O 5.312299 4.882275 4.882281 6.263734 6.263731 19 O 6.091926 5.455814 5.455813 7.104893 7.104894 11 12 13 14 15 11 C 0.000000 12 H 1.108462 0.000000 13 H 1.107877 1.748376 0.000000 14 C 2.669648 3.248240 3.608308 0.000000 15 H 3.248241 3.491989 4.299047 1.108462 0.000000 16 S 1.782610 2.435105 2.436423 1.782610 2.435104 17 H 3.608308 4.299046 4.417248 1.107877 1.748376 18 O 2.639441 3.538183 2.785029 2.639442 3.538184 19 O 2.653093 2.748618 3.278584 2.653092 2.748616 16 17 18 19 16 S 0.000000 17 H 2.436423 0.000000 18 O 1.445299 2.785030 0.000000 19 O 1.445761 3.278583 2.490028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5085222 0.6919165 0.6155940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8775704107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000234 0.000000 0.000336 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987488968149E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169779 -0.000028365 -0.000112907 2 6 -0.000109248 0.000004697 0.000517501 3 6 -0.000109244 -0.000004360 0.000517518 4 6 -0.000169770 0.000028311 -0.000112858 5 6 -0.000230488 -0.000011029 -0.000807850 6 6 -0.000230496 0.000010549 -0.000807901 7 1 -0.000013758 -0.000002453 -0.000010291 8 1 -0.000013756 0.000002448 -0.000010283 9 1 -0.000013223 0.000003655 -0.000116249 10 1 -0.000013222 -0.000003727 -0.000116254 11 6 -0.000111937 0.000076654 0.000927386 12 1 -0.000018258 0.000055186 0.000117459 13 1 -0.000017878 -0.000045035 0.000114049 14 6 -0.000111940 -0.000076061 0.000927398 15 1 -0.000018263 -0.000055109 0.000117485 16 16 0.000402169 0.000000024 0.000140359 17 1 -0.000017872 0.000045104 0.000114016 18 8 0.001772318 -0.000000175 -0.000195521 19 8 -0.000805355 -0.000000314 -0.001203059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772318 RMS 0.000405288 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009565824 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 14.90358 # 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 -1.919312 1.410694 -0.139788 2 6 0 -0.721418 0.710765 -0.247799 3 6 0 -0.721473 -0.710862 -0.247360 4 6 0 -1.919422 -1.410631 -0.138920 5 6 0 -3.121735 -0.697457 -0.015654 6 6 0 -3.121681 0.697690 -0.016083 7 1 0 -1.925570 2.498991 -0.137874 8 1 0 -1.925766 -2.498926 -0.136336 9 1 0 -4.059885 -1.241932 0.086115 10 1 0 -4.059788 1.242301 0.085352 11 6 0 0.632694 1.335573 -0.296551 12 1 0 0.858077 1.754954 -1.297670 13 1 0 0.716000 2.204302 0.386103 14 6 0 0.632590 -1.335806 -0.295724 15 1 0 0.857941 -1.755826 -1.296581 16 16 0 1.725285 -0.000021 0.149997 17 1 0 0.715827 -2.204118 0.387470 18 8 0 1.918642 0.000416 1.582334 19 8 0 2.885907 -0.000334 -0.712225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391588 0.000000 3 C 2.438727 1.421627 0.000000 4 C 2.821325 2.438727 1.391588 0.000000 5 C 2.430129 2.792580 2.411457 1.403342 0.000000 6 C 1.403342 2.411457 2.792580 2.430129 1.395147 7 H 1.088317 2.158661 3.430014 3.909627 3.415117 8 H 3.909627 3.430014 2.158661 1.088317 2.165687 9 H 3.416066 3.881995 3.396797 2.158861 1.089466 10 H 2.158861 3.396797 3.881995 3.416066 2.157036 11 C 2.557920 1.492107 2.454402 3.752304 4.278768 12 H 3.028711 2.165032 3.111010 4.367852 4.847348 13 H 2.802007 2.167638 3.311463 4.504313 4.828025 14 C 3.752304 2.454402 1.492107 2.557920 3.818493 15 H 4.367855 3.111011 2.165032 3.028710 4.312626 16 S 3.918824 2.578723 2.578724 3.918825 4.899741 17 H 4.504311 3.311462 2.167638 2.802007 4.142393 18 O 4.436720 3.289970 3.289971 4.436723 5.333479 19 O 5.040715 3.705961 3.705960 5.040715 6.087935 6 7 8 9 10 6 C 0.000000 7 H 2.165687 0.000000 8 H 3.415117 4.997918 0.000000 9 H 2.157036 4.312769 2.486762 0.000000 10 H 1.089466 2.486762 4.312769 2.484233 0.000000 11 C 3.818493 2.814860 4.612458 5.367519 4.708921 12 H 4.312626 3.106027 5.214784 5.923051 5.134292 13 H 4.142393 2.709111 5.419615 5.897083 4.880988 14 C 4.278768 4.612458 2.814860 4.708921 5.367519 15 H 4.847350 5.214787 3.106024 5.134291 5.923053 16 S 4.899741 4.433585 4.433586 5.917315 5.917314 17 H 4.828023 5.419612 2.709113 4.880987 5.897081 18 O 5.333478 4.896934 4.896939 6.286882 6.286880 19 O 6.087935 5.452230 5.452229 7.100911 7.100911 11 12 13 14 15 11 C 0.000000 12 H 1.108565 0.000000 13 H 1.107992 1.748482 0.000000 14 C 2.671380 3.256922 3.606135 0.000000 15 H 3.256923 3.510781 4.305135 1.108565 0.000000 16 S 1.782406 2.434692 2.435866 1.782406 2.434692 17 H 3.606135 4.305135 4.408420 1.107992 1.748482 18 O 2.639416 3.535198 2.781085 2.639417 3.535198 19 O 2.652244 2.745155 3.282566 2.652244 2.745154 16 17 18 19 16 S 0.000000 17 H 2.435866 0.000000 18 O 1.445329 2.781085 0.000000 19 O 1.445846 3.282566 2.490101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5099203 0.6908390 0.6145493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8159913922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989550486688E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157356 -0.000027714 -0.000109507 2 6 -0.000104016 0.000005147 0.000493166 3 6 -0.000104013 -0.000004827 0.000493179 4 6 -0.000157348 0.000027661 -0.000109468 5 6 -0.000209626 -0.000010895 -0.000772325 6 6 -0.000209632 0.000010435 -0.000772368 7 1 -0.000012728 -0.000002401 -0.000009957 8 1 -0.000012727 0.000002396 -0.000009951 9 1 -0.000010976 0.000003628 -0.000110970 10 1 -0.000010976 -0.000003696 -0.000110974 11 6 -0.000106220 0.000072555 0.000892525 12 1 -0.000017412 0.000052390 0.000114684 13 1 -0.000017229 -0.000044947 0.000108914 14 6 -0.000106224 -0.000071985 0.000892541 15 1 -0.000017416 -0.000052315 0.000114711 16 16 0.000374894 0.000000024 0.000134838 17 1 -0.000017224 0.000045013 0.000108882 18 8 0.001690290 -0.000000167 -0.000206643 19 8 -0.000794061 -0.000000299 -0.001141276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690290 RMS 0.000387712 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010098764 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 15.14799 # 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 -1.921275 1.410585 -0.141238 2 6 0 -0.722564 0.710691 -0.241377 3 6 0 -0.722619 -0.710784 -0.240938 4 6 0 -1.921385 -1.410522 -0.140370 5 6 0 -3.124563 -0.697477 -0.025723 6 6 0 -3.124509 0.697704 -0.026152 7 1 0 -1.927489 2.498890 -0.139442 8 1 0 -1.927685 -2.498825 -0.137903 9 1 0 -4.063433 -1.241963 0.069089 10 1 0 -4.063336 1.242322 0.068325 11 6 0 0.631192 1.336427 -0.284853 12 1 0 0.855910 1.764388 -1.282595 13 1 0 0.713438 2.199759 0.404923 14 6 0 0.631087 -1.336652 -0.284025 15 1 0 0.855773 -1.765250 -1.281501 16 16 0 1.726897 -0.000021 0.150586 17 1 0 0.713265 -2.199562 0.406286 18 8 0 1.935257 0.000415 1.580851 19 8 0 2.878517 -0.000337 -0.723755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391685 0.000000 3 C 2.438631 1.421476 0.000000 4 C 2.821107 2.438631 1.391685 0.000000 5 C 2.430056 2.792677 2.411603 1.403287 0.000000 6 C 1.403287 2.411603 2.792677 2.430056 1.395182 7 H 1.088324 2.158678 3.429872 3.909417 3.415066 8 H 3.909417 3.429872 2.158678 1.088324 2.165631 9 H 3.416005 3.882095 3.396956 2.158855 1.089464 10 H 2.158855 3.396956 3.882095 3.416005 2.157072 11 C 2.557579 1.492008 2.454752 3.752633 4.278973 12 H 3.023347 2.164715 3.115009 4.370138 4.846099 13 H 2.804068 2.167285 3.309177 4.502639 4.828010 14 C 3.752633 2.454752 1.492008 2.557579 3.818400 15 H 4.370140 3.115010 2.164715 3.023346 4.308154 16 S 3.922261 2.580427 2.580428 3.922262 4.904508 17 H 4.502638 3.309176 2.167285 2.804068 4.143889 18 O 4.452753 3.299851 3.299852 4.452755 5.354429 19 O 5.036669 3.702166 3.702166 5.036668 6.083603 6 7 8 9 10 6 C 0.000000 7 H 2.165631 0.000000 8 H 3.415066 4.997715 0.000000 9 H 2.157072 4.312739 2.486759 0.000000 10 H 1.089464 2.486759 4.312739 2.484285 0.000000 11 C 3.818400 2.814127 4.612873 5.367762 4.708735 12 H 4.308154 3.097354 5.218592 5.921582 5.128013 13 H 4.143890 2.712989 5.417276 5.897180 4.883395 14 C 4.278973 4.612873 2.814127 4.708735 5.367762 15 H 4.846100 5.218595 3.097352 5.128013 5.921584 16 S 4.904508 4.436577 4.436578 5.922583 5.922583 17 H 4.828009 5.417274 2.712990 4.883395 5.897178 18 O 5.354428 4.911475 4.911479 6.309771 6.309769 19 O 6.083604 5.448418 5.448417 7.096543 7.096543 11 12 13 14 15 11 C 0.000000 12 H 1.108665 0.000000 13 H 1.108105 1.748589 0.000000 14 C 2.673079 3.265600 3.603836 0.000000 15 H 3.265600 3.529638 4.311099 1.108665 0.000000 16 S 1.782209 2.434290 2.435327 1.782209 2.434290 17 H 3.603835 4.311099 4.399321 1.108105 1.748589 18 O 2.639387 3.532126 2.777186 2.639388 3.532126 19 O 2.651423 2.741806 3.286625 2.651423 2.741805 16 17 18 19 16 S 0.000000 17 H 2.435327 0.000000 18 O 1.445362 2.777187 0.000000 19 O 1.445926 3.286625 2.490171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112520 0.6897997 0.6135418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7565288810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000221 0.000000 0.000349 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991522876640E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145476 -0.000027080 -0.000106026 2 6 -0.000098899 0.000005593 0.000469504 3 6 -0.000098897 -0.000005290 0.000469515 4 6 -0.000145470 0.000027028 -0.000105998 5 6 -0.000189905 -0.000010754 -0.000737545 6 6 -0.000189909 0.000010314 -0.000737581 7 1 -0.000011746 -0.000002350 -0.000009619 8 1 -0.000011745 0.000002345 -0.000009613 9 1 -0.000008864 0.000003601 -0.000105816 10 1 -0.000008864 -0.000003666 -0.000105819 11 6 -0.000100626 0.000068530 0.000857913 12 1 -0.000016606 0.000049593 0.000111881 13 1 -0.000016580 -0.000044807 0.000103792 14 6 -0.000100629 -0.000067985 0.000857932 15 1 -0.000016611 -0.000049520 0.000111907 16 16 0.000348971 0.000000023 0.000129352 17 1 -0.000016575 0.000044870 0.000103761 18 8 0.001609909 -0.000000160 -0.000216547 19 8 -0.000781475 -0.000000285 -0.001080994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609909 RMS 0.000370511 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010672631 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 15.39239 # 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 -1.923168 1.410478 -0.142706 2 6 0 -0.723695 0.710619 -0.234982 3 6 0 -0.723750 -0.710708 -0.234543 4 6 0 -1.923279 -1.410417 -0.141837 5 6 0 -3.127256 -0.697498 -0.035779 6 6 0 -3.127201 0.697719 -0.036209 7 1 0 -1.929338 2.498791 -0.141025 8 1 0 -1.929534 -2.498727 -0.139485 9 1 0 -4.066792 -1.241993 0.052105 10 1 0 -4.066695 1.242342 0.051340 11 6 0 0.629696 1.337263 -0.273094 12 1 0 0.853784 1.773850 -1.267343 13 1 0 0.710867 2.195078 0.423832 14 6 0 0.629592 -1.337481 -0.272266 15 1 0 0.853646 -1.774702 -1.266244 16 16 0 1.728450 -0.000021 0.151176 17 1 0 0.710695 -2.194870 0.425192 18 8 0 1.951814 0.000413 1.579209 19 8 0 2.870925 -0.000340 -0.735205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391781 0.000000 3 C 2.438539 1.421327 0.000000 4 C 2.820895 2.438539 1.391781 0.000000 5 C 2.429984 2.792772 2.411746 1.403233 0.000000 6 C 1.403233 2.411746 2.792772 2.429984 1.395217 7 H 1.088331 2.158694 3.429733 3.909212 3.415017 8 H 3.909212 3.429733 2.158694 1.088331 2.165576 9 H 3.415945 3.882191 3.397110 2.158849 1.089462 10 H 2.158849 3.397110 3.882191 3.415945 2.157108 11 C 2.557241 1.491912 2.455095 3.752952 4.279165 12 H 3.017998 2.164410 3.119026 4.372459 4.844893 13 H 2.806190 2.166938 3.306838 4.500922 4.827983 14 C 3.752952 2.455095 1.491912 2.557241 3.818299 15 H 4.372461 3.119027 2.164410 3.017998 4.303719 16 S 3.925582 2.582081 2.582082 3.925583 4.909105 17 H 4.500920 3.306837 2.166938 2.806190 4.145417 18 O 4.468643 3.309688 3.309689 4.468645 5.375148 19 O 5.032375 3.698241 3.698240 5.032375 6.078931 6 7 8 9 10 6 C 0.000000 7 H 2.165576 0.000000 8 H 3.415017 4.997518 0.000000 9 H 2.157108 4.312710 2.486757 0.000000 10 H 1.089462 2.486757 4.312710 2.484335 0.000000 11 C 3.818299 2.813405 4.613277 5.367990 4.708540 12 H 4.303719 3.088673 5.222436 5.920162 5.121771 13 H 4.145417 2.716981 5.414873 5.897259 4.885852 14 C 4.279165 4.613277 2.813405 4.708540 5.367990 15 H 4.844894 5.222438 3.088671 5.121771 5.920164 16 S 4.909104 4.439466 4.439467 5.927659 5.927659 17 H 4.827982 5.414871 2.716983 4.885851 5.897257 18 O 5.375147 4.925895 4.925898 6.332396 6.332394 19 O 6.078931 5.444377 5.444376 7.091790 7.091790 11 12 13 14 15 11 C 0.000000 12 H 1.108763 0.000000 13 H 1.108215 1.748694 0.000000 14 C 2.674744 3.274267 3.601407 0.000000 15 H 3.274267 3.548552 4.316931 1.108763 0.000000 16 S 1.782020 2.433897 2.434805 1.782020 2.433897 17 H 3.601407 4.316931 4.389949 1.108215 1.748694 18 O 2.639354 3.528967 2.773338 2.639355 3.528967 19 O 2.650630 2.738573 3.290757 2.650629 2.738572 16 17 18 19 16 S 0.000000 17 H 2.434805 0.000000 18 O 1.445396 2.773338 0.000000 19 O 1.446002 3.290757 2.490237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5125190 0.6887986 0.6125712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6991830288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993407907657E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.50D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134141 -0.000026466 -0.000102473 2 6 -0.000093901 0.000006030 0.000446498 3 6 -0.000093899 -0.000005742 0.000446509 4 6 -0.000134136 0.000026415 -0.000102453 5 6 -0.000171285 -0.000010614 -0.000703500 6 6 -0.000171289 0.000010193 -0.000703531 7 1 -0.000010810 -0.000002301 -0.000009274 8 1 -0.000010810 0.000002296 -0.000009270 9 1 -0.000006881 0.000003574 -0.000100783 10 1 -0.000006881 -0.000003637 -0.000100785 11 6 -0.000095155 0.000064586 0.000823563 12 1 -0.000015840 0.000046797 0.000109048 13 1 -0.000015932 -0.000044613 0.000098688 14 6 -0.000095159 -0.000064064 0.000823584 15 1 -0.000015844 -0.000046726 0.000109073 16 16 0.000324373 0.000000024 0.000123910 17 1 -0.000015927 0.000044673 0.000098658 18 8 0.001531176 -0.000000154 -0.000225262 19 8 -0.000767659 -0.000000271 -0.001022198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531176 RMS 0.000353677 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011291992 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 15.63679 # 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 -1.924992 1.410375 -0.144190 2 6 0 -0.724812 0.710549 -0.228614 3 6 0 -0.724867 -0.710634 -0.228175 4 6 0 -1.925102 -1.410314 -0.143321 5 6 0 -3.129812 -0.697518 -0.045821 6 6 0 -3.129758 0.697733 -0.046251 7 1 0 -1.931116 2.498695 -0.142624 8 1 0 -1.931312 -2.498632 -0.141083 9 1 0 -4.069961 -1.242023 0.035162 10 1 0 -4.069864 1.242361 0.034397 11 6 0 0.628208 1.338080 -0.261277 12 1 0 0.851699 1.783335 -1.251916 13 1 0 0.708288 2.190260 0.442824 14 6 0 0.628104 -1.338291 -0.260449 15 1 0 0.851561 -1.784177 -1.250812 16 16 0 1.729944 -0.000020 0.151766 17 1 0 0.708116 -2.190040 0.444180 18 8 0 1.968313 0.000412 1.577408 19 8 0 2.863132 -0.000343 -0.746574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391875 0.000000 3 C 2.438449 1.421183 0.000000 4 C 2.820689 2.438449 1.391875 0.000000 5 C 2.429914 2.792865 2.411884 1.403179 0.000000 6 C 1.403179 2.411884 2.792865 2.429914 1.395251 7 H 1.088338 2.158710 3.429598 3.909013 3.414969 8 H 3.909013 3.429598 2.158710 1.088338 2.165523 9 H 3.415886 3.882285 3.397260 2.158842 1.089460 10 H 2.158842 3.397260 3.882285 3.415886 2.157142 11 C 2.556905 1.491819 2.455430 3.753262 4.279345 12 H 3.012668 2.164117 3.123057 4.374815 4.843731 13 H 2.808374 2.166598 3.304445 4.499160 4.827944 14 C 3.753262 2.455430 1.491819 2.556905 3.818191 15 H 4.374816 3.123058 2.164118 3.012667 4.299321 16 S 3.928787 2.583684 2.583684 3.928787 4.913530 17 H 4.499159 3.304444 2.166598 2.808375 4.146977 18 O 4.484386 3.319477 3.319477 4.484388 5.395633 19 O 5.027835 3.694184 3.694183 5.027835 6.073919 6 7 8 9 10 6 C 0.000000 7 H 2.165523 0.000000 8 H 3.414969 4.997326 0.000000 9 H 2.157142 4.312682 2.486755 0.000000 10 H 1.089460 2.486755 4.312682 2.484384 0.000000 11 C 3.818192 2.812694 4.613670 5.368203 4.708340 12 H 4.299320 3.079989 5.226312 5.918792 5.115568 13 H 4.146977 2.721091 5.412406 5.897322 4.888359 14 C 4.279345 4.613670 2.812694 4.708340 5.368203 15 H 4.843732 5.226314 3.079987 5.115568 5.918793 16 S 4.913530 4.442253 4.442253 5.932543 5.932543 17 H 4.827943 5.412404 2.721092 4.888359 5.897321 18 O 5.395632 4.940190 4.940192 6.354755 6.354754 19 O 6.073919 5.440107 5.440107 7.086654 7.086654 11 12 13 14 15 11 C 0.000000 12 H 1.108858 0.000000 13 H 1.108324 1.748800 0.000000 14 C 2.676371 3.282918 3.598846 0.000000 15 H 3.282919 3.567512 4.322624 1.108858 0.000000 16 S 1.781837 2.433515 2.434302 1.781837 2.433515 17 H 3.598846 4.322623 4.380300 1.108324 1.748800 18 O 2.639318 3.525722 2.769545 2.639319 3.525722 19 O 2.649864 2.735460 3.294960 2.649863 2.735460 16 17 18 19 16 S 0.000000 17 H 2.434302 0.000000 18 O 1.445433 2.769545 0.000000 19 O 1.446074 3.294960 2.490300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5137230 0.6878355 0.6116375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6439541307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995207315710E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123323 -0.000025872 -0.000098851 2 6 -0.000089035 0.000006475 0.000424128 3 6 -0.000089034 -0.000006202 0.000424141 4 6 -0.000123319 0.000025821 -0.000098847 5 6 -0.000153744 -0.000010461 -0.000670181 6 6 -0.000153744 0.000010061 -0.000670198 7 1 -0.000009920 -0.000002254 -0.000008924 8 1 -0.000009921 0.000002249 -0.000008925 9 1 -0.000005022 0.000003548 -0.000095872 10 1 -0.000005022 -0.000003608 -0.000095871 11 6 -0.000089802 0.000060719 0.000789488 12 1 -0.000015113 0.000044005 0.000106186 13 1 -0.000015284 -0.000044363 0.000093602 14 6 -0.000089806 -0.000060220 0.000789513 15 1 -0.000015115 -0.000043941 0.000106211 16 16 0.000301073 0.000000021 0.000118479 17 1 -0.000015281 0.000044422 0.000093576 18 8 0.001454094 -0.000000141 -0.000232798 19 8 -0.000752680 -0.000000260 -0.000964859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454094 RMS 0.000337203 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011961893 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 15.88120 # 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 -1.926744 1.410275 -0.145690 2 6 0 -0.725912 0.710480 -0.222271 3 6 0 -0.725968 -0.710561 -0.221832 4 6 0 -1.926854 -1.410215 -0.144820 5 6 0 -3.132233 -0.697538 -0.055850 6 6 0 -3.132179 0.697748 -0.056280 7 1 0 -1.932823 2.498601 -0.144236 8 1 0 -1.933018 -2.498539 -0.142695 9 1 0 -4.072942 -1.242051 0.018261 10 1 0 -4.072845 1.242379 0.017496 11 6 0 0.626727 1.338878 -0.249405 12 1 0 0.849654 1.792838 -1.236316 13 1 0 0.705702 2.185302 0.461893 14 6 0 0.626623 -1.339081 -0.248576 15 1 0 0.849515 -1.793670 -1.235205 16 16 0 1.731379 -0.000020 0.152354 17 1 0 0.705531 -2.185071 0.463247 18 8 0 1.984748 0.000411 1.575446 19 8 0 2.855139 -0.000346 -0.757859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391968 0.000000 3 C 2.438362 1.421042 0.000000 4 C 2.820490 2.438362 1.391968 0.000000 5 C 2.429846 2.792954 2.412019 1.403126 0.000000 6 C 1.403126 2.412019 2.792954 2.429846 1.395286 7 H 1.088344 2.158726 3.429467 3.908820 3.414924 8 H 3.908820 3.429467 2.158726 1.088344 2.165471 9 H 3.415828 3.882376 3.397406 2.158835 1.089459 10 H 2.158835 3.397405 3.882376 3.415828 2.157177 11 C 2.556574 1.491729 2.455758 3.753562 4.279514 12 H 3.007359 2.163838 3.127102 4.377203 4.842613 13 H 2.810623 2.166264 3.301997 4.497355 4.827896 14 C 3.753562 2.455758 1.491729 2.556574 3.818078 15 H 4.377204 3.127103 2.163838 3.007358 4.294962 16 S 3.931874 2.585235 2.585235 3.931874 4.917785 17 H 4.497354 3.301997 2.166264 2.810623 4.148572 18 O 4.499978 3.329214 3.329215 4.499980 5.415881 19 O 5.023048 3.689994 3.689994 5.023048 6.068568 6 7 8 9 10 6 C 0.000000 7 H 2.165471 0.000000 8 H 3.414924 4.997141 0.000000 9 H 2.157177 4.312655 2.486754 0.000000 10 H 1.089459 2.486754 4.312655 2.484431 0.000000 11 C 3.818078 2.811995 4.614050 5.368402 4.708135 12 H 4.294962 3.071306 5.230219 5.917471 5.109408 13 H 4.148573 2.725319 5.409875 5.897373 4.890921 14 C 4.279514 4.614050 2.811995 4.708135 5.368402 15 H 4.842614 5.230221 3.071304 5.109407 5.917473 16 S 4.917785 4.444936 4.444937 5.937236 5.937236 17 H 4.827895 5.409874 2.725321 4.890921 5.897371 18 O 5.415880 4.954355 4.954357 6.376845 6.376844 19 O 6.068569 5.435610 5.435609 7.081137 7.081138 11 12 13 14 15 11 C 0.000000 12 H 1.108949 0.000000 13 H 1.108430 1.748904 0.000000 14 C 2.677959 3.291548 3.596151 0.000000 15 H 3.291549 3.586508 4.328169 1.108949 0.000000 16 S 1.781661 2.433143 2.433817 1.781661 2.433143 17 H 3.596150 4.328168 4.370373 1.108430 1.748904 18 O 2.639280 3.522391 2.765811 2.639280 3.522391 19 O 2.649125 2.732472 3.299232 2.649125 2.732471 16 17 18 19 16 S 0.000000 17 H 2.433817 0.000000 18 O 1.445471 2.765811 0.000000 19 O 1.446141 3.299232 2.490360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148657 0.6869103 0.6107405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5908433295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996922800343E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113084 -0.000025298 -0.000095171 2 6 -0.000084261 0.000006843 0.000402372 3 6 -0.000084261 -0.000006586 0.000402375 4 6 -0.000113080 0.000025249 -0.000095163 5 6 -0.000137202 -0.000010368 -0.000637572 6 6 -0.000137204 0.000009985 -0.000637596 7 1 -0.000009077 -0.000002208 -0.000008577 8 1 -0.000009076 0.000002203 -0.000008573 9 1 -0.000003284 0.000003524 -0.000091072 10 1 -0.000003285 -0.000003580 -0.000091075 11 6 -0.000084587 0.000056977 0.000755692 12 1 -0.000014442 0.000041221 0.000103295 13 1 -0.000014639 -0.000044060 0.000088551 14 6 -0.000084592 -0.000056502 0.000755719 15 1 -0.000014446 -0.000041151 0.000103318 16 16 0.000279022 0.000000025 0.000113089 17 1 -0.000014634 0.000044113 0.000088519 18 8 0.001378658 -0.000000144 -0.000239107 19 8 -0.000736527 -0.000000243 -0.000909025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378658 RMS 0.000321081 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012682065 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 16.12560 # 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 -1.928426 1.410178 -0.147205 2 6 0 -0.726997 0.710414 -0.215953 3 6 0 -0.727053 -0.710491 -0.215515 4 6 0 -1.928536 -1.410118 -0.146335 5 6 0 -3.134520 -0.697558 -0.065865 6 6 0 -3.134465 0.697762 -0.066295 7 1 0 -1.934458 2.498511 -0.145862 8 1 0 -1.934653 -2.498450 -0.144320 9 1 0 -4.075737 -1.242078 0.001401 10 1 0 -4.075640 1.242397 0.000635 11 6 0 0.625255 1.339655 -0.237477 12 1 0 0.847647 1.802354 -1.220542 13 1 0 0.703111 2.180205 0.481035 14 6 0 0.625150 -1.339850 -0.236648 15 1 0 0.847507 -1.803175 -1.219426 16 16 0 1.732755 -0.000020 0.152943 17 1 0 0.702941 -2.179962 0.482384 18 8 0 2.001119 0.000409 1.573323 19 8 0 2.846947 -0.000349 -0.769058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392058 0.000000 3 C 2.438278 1.420905 0.000000 4 C 2.820297 2.438278 1.392058 0.000000 5 C 2.429780 2.793041 2.412148 1.403073 0.000000 6 C 1.403073 2.412148 2.793041 2.429780 1.395320 7 H 1.088350 2.158742 3.429340 3.908634 3.414880 8 H 3.908634 3.429340 2.158742 1.088350 2.165420 9 H 3.415771 3.882464 3.397547 2.158827 1.089457 10 H 2.158827 3.397547 3.882464 3.415771 2.157210 11 C 2.556249 1.491641 2.456077 3.753852 4.279672 12 H 3.002072 2.163570 3.131158 4.379623 4.841538 13 H 2.812937 2.165938 3.299495 4.495507 4.827839 14 C 3.753852 2.456077 1.491641 2.556249 3.817961 15 H 4.379624 3.131158 2.163571 3.002072 4.290645 16 S 3.934843 2.586732 2.586732 3.934843 4.921869 17 H 4.495506 3.299495 2.165938 2.812937 4.150205 18 O 4.515416 3.338897 3.338898 4.515418 5.435888 19 O 5.018015 3.685673 3.685673 5.018014 6.062881 6 7 8 9 10 6 C 0.000000 7 H 2.165420 0.000000 8 H 3.414880 4.996961 0.000000 9 H 2.157210 4.312629 2.486753 0.000000 10 H 1.089457 2.486753 4.312629 2.484475 0.000000 11 C 3.817961 2.811312 4.614418 5.368587 4.707926 12 H 4.290644 3.062627 5.234154 5.916200 5.103291 13 H 4.150205 2.729669 5.407281 5.897411 4.893539 14 C 4.279672 4.614418 2.811312 4.707926 5.368587 15 H 4.841539 5.234155 3.062626 5.103291 5.916201 16 S 4.921869 4.447516 4.447516 5.941738 5.941738 17 H 4.827838 5.407280 2.729670 4.893539 5.897410 18 O 5.435887 4.968388 4.968390 6.398663 6.398662 19 O 6.062881 5.430885 5.430884 7.075242 7.075242 11 12 13 14 15 11 C 0.000000 12 H 1.109038 0.000000 13 H 1.108533 1.749007 0.000000 14 C 2.679505 3.300151 3.593318 0.000000 15 H 3.300152 3.605530 4.333559 1.109038 0.000000 16 S 1.781492 2.432782 2.433350 1.781492 2.432782 17 H 3.593318 4.333559 4.360167 1.108533 1.749007 18 O 2.639238 3.518975 2.762142 2.639239 3.518975 19 O 2.648415 2.729611 3.303571 2.648415 2.729610 16 17 18 19 16 S 0.000000 17 H 2.433350 0.000000 18 O 1.445511 2.762142 0.000000 19 O 1.446205 3.303571 2.490417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159486 0.6860229 0.6098800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5398496570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998556021567E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103291 -0.000024744 -0.000091447 2 6 -0.000079660 0.000007280 0.000381226 3 6 -0.000079659 -0.000007035 0.000381235 4 6 -0.000103289 0.000024696 -0.000091441 5 6 -0.000121708 -0.000010207 -0.000605656 6 6 -0.000121710 0.000009842 -0.000605676 7 1 -0.000008277 -0.000002164 -0.000008222 8 1 -0.000008276 0.000002160 -0.000008220 9 1 -0.000001662 0.000003499 -0.000086392 10 1 -0.000001662 -0.000003553 -0.000086392 11 6 -0.000079486 0.000053308 0.000722186 12 1 -0.000013785 0.000038451 0.000100377 13 1 -0.000013995 -0.000043699 0.000083519 14 6 -0.000079490 -0.000052851 0.000722206 15 1 -0.000013789 -0.000038387 0.000100397 16 16 0.000258134 0.000000023 0.000107752 17 1 -0.000013991 0.000043749 0.000083492 18 8 0.001304862 -0.000000140 -0.000244306 19 8 -0.000719269 -0.000000228 -0.000854640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304862 RMS 0.000305301 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013466177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 16.37001 # 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 -1.930035 1.410084 -0.148735 2 6 0 -0.728065 0.710349 -0.209660 3 6 0 -0.728120 -0.710422 -0.209221 4 6 0 -1.930145 -1.410026 -0.147864 5 6 0 -3.136671 -0.697578 -0.075866 6 6 0 -3.136616 0.697776 -0.076296 7 1 0 -1.936022 2.498424 -0.147500 8 1 0 -1.936217 -2.498363 -0.145958 9 1 0 -4.078345 -1.242105 -0.015419 10 1 0 -4.078248 1.242413 -0.016185 11 6 0 0.623791 1.340409 -0.225497 12 1 0 0.845679 1.811878 -1.204597 13 1 0 0.700516 2.174967 0.500241 14 6 0 0.623686 -1.340597 -0.224668 15 1 0 0.845538 -1.812689 -1.203476 16 16 0 1.734071 -0.000020 0.153529 17 1 0 0.700346 -2.174712 0.501587 18 8 0 2.017420 0.000408 1.571039 19 8 0 2.838557 -0.000352 -0.780169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392147 0.000000 3 C 2.438197 1.420771 0.000000 4 C 2.820110 2.438197 1.392147 0.000000 5 C 2.429716 2.793124 2.412274 1.403022 0.000000 6 C 1.403022 2.412274 2.793124 2.429716 1.395354 7 H 1.088357 2.158757 3.429216 3.908454 3.414838 8 H 3.908454 3.429216 2.158757 1.088357 2.165371 9 H 3.415716 3.882548 3.397683 2.158819 1.089455 10 H 2.158819 3.397683 3.882548 3.415716 2.157242 11 C 2.555929 1.491556 2.456387 3.754132 4.279819 12 H 2.996811 2.163316 3.135222 4.382071 4.840508 13 H 2.815318 2.165620 3.296939 4.493617 4.827776 14 C 3.754132 2.456387 1.491556 2.555929 3.817840 15 H 4.382072 3.135222 2.163316 2.996810 4.286370 16 S 3.937694 2.588175 2.588175 3.937694 4.925783 17 H 4.493616 3.296939 2.165620 2.815318 4.151876 18 O 4.530697 3.348522 3.348522 4.530698 5.455652 19 O 5.012734 3.681218 3.681218 5.012734 6.056856 6 7 8 9 10 6 C 0.000000 7 H 2.165371 0.000000 8 H 3.414838 4.996787 0.000000 9 H 2.157242 4.312603 2.486753 0.000000 10 H 1.089455 2.486753 4.312603 2.484518 0.000000 11 C 3.817840 2.810644 4.614774 5.368761 4.707715 12 H 4.286370 3.053958 5.238114 5.914978 5.097222 13 H 4.151876 2.734140 5.404623 5.897440 4.896217 14 C 4.279819 4.614774 2.810644 4.707715 5.368761 15 H 4.840508 5.238115 3.053957 5.097222 5.914979 16 S 4.925783 4.449991 4.449992 5.946049 5.946049 17 H 4.827775 5.404622 2.734141 4.896217 5.897439 18 O 5.455651 4.982285 4.982287 6.420206 6.420205 19 O 6.056857 5.425933 5.425932 7.068969 7.068969 11 12 13 14 15 11 C 0.000000 12 H 1.109123 0.000000 13 H 1.108634 1.749108 0.000000 14 C 2.681007 3.308722 3.590347 0.000000 15 H 3.308723 3.624567 4.338789 1.109123 0.000000 16 S 1.781330 2.432432 2.432903 1.781330 2.432432 17 H 3.590346 4.338788 4.349679 1.108634 1.749108 18 O 2.639195 3.515475 2.758542 2.639196 3.515475 19 O 2.647733 2.726881 3.307972 2.647733 2.726881 16 17 18 19 16 S 0.000000 17 H 2.432903 0.000000 18 O 1.445552 2.758542 0.000000 19 O 1.446264 3.307972 2.490471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169732 0.6851732 0.6090561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4909720259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000190 0.000000 0.000379 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100010859609 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.61D-05 Max=3.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094036 -0.000024212 -0.000087659 2 6 -0.000075182 0.000007676 0.000360658 3 6 -0.000075182 -0.000007445 0.000360666 4 6 -0.000094034 0.000024166 -0.000087658 5 6 -0.000107170 -0.000010074 -0.000574419 6 6 -0.000107171 0.000009728 -0.000574436 7 1 -0.000007519 -0.000002123 -0.000007868 8 1 -0.000007519 0.000002118 -0.000007867 9 1 -0.000000152 0.000003475 -0.000081828 10 1 -0.000000151 -0.000003526 -0.000081828 11 6 -0.000074509 0.000049751 0.000688963 12 1 -0.000013158 0.000035695 0.000097429 13 1 -0.000013354 -0.000043281 0.000078524 14 6 -0.000074512 -0.000049317 0.000688985 15 1 -0.000013161 -0.000035634 0.000097449 16 16 0.000238453 0.000000022 0.000102493 17 1 -0.000013350 0.000043330 0.000078497 18 8 0.001232681 -0.000000136 -0.000248419 19 8 -0.000700975 -0.000000214 -0.000801681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232681 RMS 0.000289855 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 41 Maximum DWI gradient std dev = 0.014316027 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 16.61441 # 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 -1.931572 1.409994 -0.150277 2 6 0 -0.729115 0.710287 -0.203390 3 6 0 -0.729171 -0.710356 -0.202951 4 6 0 -1.931682 -1.409936 -0.149407 5 6 0 -3.138688 -0.697598 -0.085853 6 6 0 -3.138633 0.697789 -0.086283 7 1 0 -1.937512 2.498339 -0.149150 8 1 0 -1.937707 -2.498280 -0.147608 9 1 0 -4.080768 -1.242130 -0.032199 10 1 0 -4.080671 1.242428 -0.032966 11 6 0 0.622335 1.341141 -0.213467 12 1 0 0.843748 1.821405 -1.188484 13 1 0 0.697918 2.169588 0.519506 14 6 0 0.622230 -1.341321 -0.212637 15 1 0 0.843606 -1.822206 -1.187357 16 16 0 1.735329 -0.000020 0.154115 17 1 0 0.697748 -2.169320 0.520849 18 8 0 2.033650 0.000406 1.568593 19 8 0 2.829970 -0.000355 -0.791189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392233 0.000000 3 C 2.438119 1.420643 0.000000 4 C 2.819930 2.438119 1.392233 0.000000 5 C 2.429655 2.793205 2.412394 1.402971 0.000000 6 C 1.402971 2.412394 2.793205 2.429655 1.395387 7 H 1.088362 2.158772 3.429097 3.908280 3.414798 8 H 3.908280 3.429097 2.158772 1.088362 2.165323 9 H 3.415662 3.882630 3.397815 2.158812 1.089454 10 H 2.158812 3.397815 3.882630 3.415662 2.157274 11 C 2.555616 1.491474 2.456688 3.754401 4.279957 12 H 2.991577 2.163074 3.139293 4.384547 4.839521 13 H 2.817767 2.165309 3.294329 4.491685 4.827707 14 C 3.754401 2.456688 1.491474 2.555616 3.817716 15 H 4.384548 3.139293 2.163074 2.991577 4.282139 16 S 3.940426 2.589562 2.589562 3.940426 4.929527 17 H 4.491684 3.294328 2.165309 2.817767 4.153588 18 O 4.545816 3.358084 3.358085 4.545816 5.475169 19 O 5.007208 3.676630 3.676630 5.007208 6.050497 6 7 8 9 10 6 C 0.000000 7 H 2.165323 0.000000 8 H 3.414798 4.996620 0.000000 9 H 2.157274 4.312579 2.486753 0.000000 10 H 1.089454 2.486753 4.312579 2.484559 0.000000 11 C 3.817716 2.809993 4.615117 5.368922 4.707503 12 H 4.282139 3.045302 5.242098 5.913806 5.091202 13 H 4.153588 2.738735 5.401903 5.897460 4.898955 14 C 4.279957 4.615117 2.809993 4.707503 5.368922 15 H 4.839521 5.242099 3.045301 5.091202 5.913806 16 S 4.929527 4.452363 4.452363 5.950171 5.950171 17 H 4.827706 5.401902 2.738736 4.898955 5.897460 18 O 5.475169 4.996043 4.996044 6.441471 6.441470 19 O 6.050497 5.420754 5.420754 7.062320 7.062320 11 12 13 14 15 11 C 0.000000 12 H 1.109205 0.000000 13 H 1.108732 1.749208 0.000000 14 C 2.682462 3.317255 3.587234 0.000000 15 H 3.317255 3.643610 4.343849 1.109205 0.000000 16 S 1.781175 2.432093 2.432474 1.781175 2.432093 17 H 3.587233 4.343849 4.338909 1.108732 1.749208 18 O 2.639151 3.511891 2.755016 2.639151 3.511891 19 O 2.647079 2.724285 3.312434 2.647079 2.724285 16 17 18 19 16 S 0.000000 17 H 2.432474 0.000000 18 O 1.445595 2.755016 0.000000 19 O 1.446319 3.312434 2.490522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179413 0.6843610 0.6082684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4442119114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100158209586 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.02D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085281 -0.000023701 -0.000083846 2 6 -0.000070835 0.000008056 0.000340662 3 6 -0.000070835 -0.000007839 0.000340670 4 6 -0.000085279 0.000023657 -0.000083848 5 6 -0.000093575 -0.000009946 -0.000543855 6 6 -0.000093576 0.000009617 -0.000543868 7 1 -0.000006805 -0.000002082 -0.000007510 8 1 -0.000006804 0.000002078 -0.000007510 9 1 0.000001254 0.000003452 -0.000077364 10 1 0.000001254 -0.000003501 -0.000077362 11 6 -0.000069658 0.000046310 0.000656033 12 1 -0.000012563 0.000032958 0.000094452 13 1 -0.000012716 -0.000042806 0.000073564 14 6 -0.000069661 -0.000045898 0.000656056 15 1 -0.000012566 -0.000032898 0.000094470 16 16 0.000219857 0.000000021 0.000097295 17 1 -0.000012712 0.000042851 0.000073537 18 8 0.001162115 -0.000000131 -0.000251396 19 8 -0.000681616 -0.000000200 -0.000750181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162115 RMS 0.000274733 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015237100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 16.85881 # 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 -1.933036 1.409907 -0.151832 2 6 0 -0.730148 0.710227 -0.197143 3 6 0 -0.730203 -0.710291 -0.196704 4 6 0 -1.933146 -1.409850 -0.150962 5 6 0 -3.140570 -0.697617 -0.095825 6 6 0 -3.140516 0.697802 -0.096256 7 1 0 -1.938930 2.498259 -0.150811 8 1 0 -1.939125 -2.498200 -0.149268 9 1 0 -4.083007 -1.242155 -0.048940 10 1 0 -4.082910 1.242443 -0.049707 11 6 0 0.620888 1.341848 -0.201387 12 1 0 0.841853 1.830929 -1.172203 13 1 0 0.695318 2.164067 0.538825 14 6 0 0.620783 -1.342021 -0.200557 15 1 0 0.841710 -1.831719 -1.171071 16 16 0 1.736527 -0.000020 0.154699 17 1 0 0.695149 -2.163788 0.540163 18 8 0 2.049806 0.000405 1.565985 19 8 0 2.821188 -0.000358 -0.802117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392317 0.000000 3 C 2.438045 1.420518 0.000000 4 C 2.819757 2.438045 1.392317 0.000000 5 C 2.429595 2.793282 2.412510 1.402922 0.000000 6 C 1.402922 2.412510 2.793282 2.429595 1.395419 7 H 1.088368 2.158787 3.428982 3.908113 3.414759 8 H 3.908113 3.428982 2.158787 1.088368 2.165277 9 H 3.415610 3.882708 3.397941 2.158803 1.089453 10 H 2.158803 3.397941 3.882708 3.415610 2.157305 11 C 2.555311 1.491396 2.456979 3.754660 4.280085 12 H 2.986373 2.162846 3.143368 4.387049 4.838577 13 H 2.820285 2.165007 3.291664 4.489712 4.827634 14 C 3.754660 2.456979 1.491396 2.555311 3.817591 15 H 4.387050 3.143368 2.162846 2.986373 4.277955 16 S 3.943038 2.590894 2.590894 3.943038 4.933101 17 H 4.489711 3.291664 2.165007 2.820285 4.155343 18 O 4.560770 3.367582 3.367582 4.560770 5.494438 19 O 5.001436 3.671908 3.671908 5.001436 6.043805 6 7 8 9 10 6 C 0.000000 7 H 2.165277 0.000000 8 H 3.414759 4.996459 0.000000 9 H 2.157305 4.312555 2.486754 0.000000 10 H 1.089453 2.486754 4.312555 2.484598 0.000000 11 C 3.817591 2.809362 4.615447 5.369072 4.707292 12 H 4.277955 3.036664 5.246103 5.912682 5.085234 13 H 4.155344 2.743455 5.399120 5.897474 4.901757 14 C 4.280085 4.615447 2.809362 4.707292 5.369072 15 H 4.838577 5.246103 3.036663 5.085234 5.912682 16 S 4.933101 4.454629 4.454629 5.954103 5.954103 17 H 4.827634 5.399120 2.743456 4.901757 5.897474 18 O 5.494437 5.009658 5.009659 6.462455 6.462455 19 O 6.043805 5.415349 5.415349 7.055298 7.055299 11 12 13 14 15 11 C 0.000000 12 H 1.109283 0.000000 13 H 1.108828 1.749306 0.000000 14 C 2.683869 3.325744 3.583977 0.000000 15 H 3.325744 3.662648 4.348734 1.109283 0.000000 16 S 1.781027 2.431766 2.432066 1.781027 2.431766 17 H 3.583977 4.348733 4.327855 1.108828 1.749306 18 O 2.639106 3.508225 2.751569 2.639106 3.508225 19 O 2.646453 2.721827 3.316954 2.646453 2.721827 16 17 18 19 16 S 0.000000 17 H 2.432066 0.000000 18 O 1.445639 2.751569 0.000000 19 O 1.446369 3.316954 2.490570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188542 0.6835863 0.6075171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3995675558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000177 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100297804522 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077007 -0.000023212 -0.000079998 2 6 -0.000066630 0.000008430 0.000321207 3 6 -0.000066630 -0.000008225 0.000321215 4 6 -0.000077005 0.000023169 -0.000080004 5 6 -0.000080897 -0.000009814 -0.000513937 6 6 -0.000080897 0.000009503 -0.000513950 7 1 -0.000006131 -0.000002043 -0.000007151 8 1 -0.000006131 0.000002039 -0.000007151 9 1 0.000002556 0.000003431 -0.000073001 10 1 0.000002556 -0.000003477 -0.000073000 11 6 -0.000064929 0.000042988 0.000623399 12 1 -0.000011997 0.000030241 0.000091446 13 1 -0.000012080 -0.000042272 0.000068643 14 6 -0.000064932 -0.000042596 0.000623420 15 1 -0.000011999 -0.000030183 0.000091463 16 16 0.000202358 0.000000020 0.000092169 17 1 -0.000012077 0.000042315 0.000068617 18 8 0.001093138 -0.000000126 -0.000253298 19 8 -0.000661265 -0.000000187 -0.000700087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093138 RMS 0.000259925 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016242169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 17.10322 # 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 -1.934426 1.409824 -0.153399 2 6 0 -0.731162 0.710169 -0.190917 3 6 0 -0.731217 -0.710230 -0.190478 4 6 0 -1.934536 -1.409767 -0.152529 5 6 0 -3.142319 -0.697636 -0.105783 6 6 0 -3.142264 0.697815 -0.106214 7 1 0 -1.940275 2.498181 -0.152482 8 1 0 -1.940470 -2.498123 -0.150938 9 1 0 -4.085062 -1.242179 -0.065642 10 1 0 -4.084965 1.242456 -0.066410 11 6 0 0.619450 1.342530 -0.189261 12 1 0 0.839993 1.840445 -1.155758 13 1 0 0.692718 2.158405 0.558190 14 6 0 0.619345 -1.342695 -0.188431 15 1 0 0.839850 -1.841225 -1.154619 16 16 0 1.737667 -0.000020 0.155281 17 1 0 0.692550 -2.158113 0.559525 18 8 0 2.065884 0.000403 1.563214 19 8 0 2.812211 -0.000361 -0.812951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392398 0.000000 3 C 2.437973 1.420398 0.000000 4 C 2.819591 2.437973 1.392398 0.000000 5 C 2.429538 2.793356 2.412621 1.402874 0.000000 6 C 1.402874 2.412621 2.793356 2.429538 1.395451 7 H 1.088373 2.158801 3.428872 3.907953 3.414723 8 H 3.907953 3.428872 2.158801 1.088373 2.165233 9 H 3.415560 3.882783 3.398063 2.158795 1.089451 10 H 2.158795 3.398063 3.882783 3.415560 2.157334 11 C 2.555015 1.491320 2.457259 3.754908 4.280204 12 H 2.981201 2.162630 3.147445 4.389575 4.837676 13 H 2.822875 2.164713 3.288945 4.487699 4.827560 14 C 3.754908 2.457259 1.491320 2.555015 3.817466 15 H 4.389575 3.147445 2.162630 2.981201 4.273818 16 S 3.945531 2.592168 2.592168 3.945531 4.936505 17 H 4.487698 3.288945 2.164713 2.822875 4.157143 18 O 4.575555 3.377011 3.377011 4.575556 5.513454 19 O 4.995418 3.667052 3.667052 4.995418 6.036779 6 7 8 9 10 6 C 0.000000 7 H 2.165233 0.000000 8 H 3.414723 4.996305 0.000000 9 H 2.157334 4.312533 2.486755 0.000000 10 H 1.089451 2.486755 4.312533 2.484635 0.000000 11 C 3.817466 2.808750 4.615764 5.369212 4.707083 12 H 4.273818 3.028048 5.250125 5.911607 5.079320 13 H 4.157144 2.748301 5.396276 5.897484 4.904625 14 C 4.280204 4.615764 2.808750 4.707083 5.369212 15 H 4.837676 5.250126 3.028047 5.079320 5.911607 16 S 4.936505 4.456791 4.456791 5.957847 5.957847 17 H 4.827559 5.396276 2.748301 4.904625 5.897484 18 O 5.513454 5.023128 5.023129 6.483156 6.483156 19 O 6.036779 5.409719 5.409719 7.047905 7.047905 11 12 13 14 15 11 C 0.000000 12 H 1.109358 0.000000 13 H 1.108920 1.749401 0.000000 14 C 2.685224 3.334184 3.580576 0.000000 15 H 3.334185 3.681670 4.353436 1.109358 0.000000 16 S 1.780886 2.431450 2.431676 1.780886 2.431450 17 H 3.580576 4.353436 4.316518 1.108920 1.749401 18 O 2.639061 3.504478 2.748205 2.639061 3.504478 19 O 2.645855 2.719509 3.321528 2.645854 2.719509 16 17 18 19 16 S 0.000000 17 H 2.431676 0.000000 18 O 1.445684 2.748205 0.000000 19 O 1.446416 3.321528 2.490615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5197136 0.6828489 0.6068018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3570380838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000171 0.000000 0.000395 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100429791769 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069206 -0.000022744 -0.000076126 2 6 -0.000062570 0.000008794 0.000302271 3 6 -0.000062570 -0.000008601 0.000302280 4 6 -0.000069204 0.000022702 -0.000076134 5 6 -0.000069103 -0.000009681 -0.000484647 6 6 -0.000069103 0.000009387 -0.000484657 7 1 -0.000005498 -0.000002006 -0.000006791 8 1 -0.000005498 0.000002002 -0.000006791 9 1 0.000003759 0.000003410 -0.000068739 10 1 0.000003759 -0.000003453 -0.000068737 11 6 -0.000060319 0.000039790 0.000591057 12 1 -0.000011460 0.000027547 0.000088411 13 1 -0.000011449 -0.000041680 0.000063764 14 6 -0.000060321 -0.000039419 0.000591077 15 1 -0.000011462 -0.000027492 0.000088427 16 16 0.000185920 0.000000020 0.000087119 17 1 -0.000011445 0.000041720 0.000063738 18 8 0.001025725 -0.000000123 -0.000254143 19 8 -0.000639956 -0.000000173 -0.000651378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025725 RMS 0.000245421 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017343136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 17.34762 # 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 -1.935743 1.409744 -0.154977 2 6 0 -0.732156 0.710113 -0.184712 3 6 0 -0.732212 -0.710170 -0.184273 4 6 0 -1.935853 -1.409689 -0.154106 5 6 0 -3.143933 -0.697654 -0.115726 6 6 0 -3.143879 0.697828 -0.116157 7 1 0 -1.941547 2.498107 -0.154161 8 1 0 -1.941742 -2.498050 -0.152618 9 1 0 -4.086935 -1.242201 -0.082307 10 1 0 -4.086838 1.242469 -0.083074 11 6 0 0.618022 1.343185 -0.177090 12 1 0 0.838168 1.849948 -1.139150 13 1 0 0.690119 2.152601 0.577595 14 6 0 0.617917 -1.343342 -0.176259 15 1 0 0.838024 -1.850718 -1.138006 16 16 0 1.738747 -0.000020 0.155860 17 1 0 0.689951 -2.152297 0.578926 18 8 0 2.081881 0.000401 1.560280 19 8 0 2.803042 -0.000364 -0.823688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392476 0.000000 3 C 2.437905 1.420283 0.000000 4 C 2.819432 2.437905 1.392476 0.000000 5 C 2.429484 2.793427 2.412728 1.402827 0.000000 6 C 1.402827 2.412728 2.793427 2.429484 1.395482 7 H 1.088379 2.158814 3.428766 3.907799 3.414688 8 H 3.907799 3.428766 2.158814 1.088379 2.165191 9 H 3.415512 3.882854 3.398179 2.158787 1.089450 10 H 2.158787 3.398179 3.882854 3.415512 2.157363 11 C 2.554728 1.491247 2.457529 3.755145 4.280315 12 H 2.976064 2.162428 3.151522 4.392122 4.836817 13 H 2.825536 2.164428 3.286172 4.485646 4.827484 14 C 3.755145 2.457529 1.491247 2.554728 3.817341 15 H 4.392122 3.151522 2.162428 2.976064 4.269730 16 S 3.947902 2.593385 2.593385 3.947902 4.939739 17 H 4.485646 3.286172 2.164428 2.825536 4.158990 18 O 4.590170 3.386369 3.386369 4.590170 5.532216 19 O 4.989155 3.662062 3.662062 4.989155 6.029423 6 7 8 9 10 6 C 0.000000 7 H 2.165191 0.000000 8 H 3.414688 4.996157 0.000000 9 H 2.157363 4.312512 2.486756 0.000000 10 H 1.089450 2.486756 4.312512 2.484670 0.000000 11 C 3.817341 2.808160 4.616067 5.369341 4.706877 12 H 4.269730 3.019458 5.254163 5.910579 5.073462 13 H 4.158990 2.753272 5.393371 5.897491 4.907560 14 C 4.280315 4.616067 2.808160 4.706877 5.369341 15 H 4.836818 5.254164 3.019458 5.073462 5.910580 16 S 4.939739 4.458847 4.458847 5.961402 5.961402 17 H 4.827484 5.393371 2.753273 4.907560 5.897491 18 O 5.532216 5.036448 5.036449 6.503572 6.503572 19 O 6.029423 5.403864 5.403864 7.040142 7.040142 11 12 13 14 15 11 C 0.000000 12 H 1.109429 0.000000 13 H 1.109009 1.749494 0.000000 14 C 2.686527 3.342570 3.577028 0.000000 15 H 3.342570 3.700666 4.357949 1.109429 0.000000 16 S 1.780753 2.431147 2.431307 1.780753 2.431147 17 H 3.577028 4.357949 4.304898 1.109009 1.749494 18 O 2.639016 3.500652 2.744928 2.639016 3.500652 19 O 2.645284 2.717334 3.326153 2.645284 2.717334 16 17 18 19 16 S 0.000000 17 H 2.431307 0.000000 18 O 1.445730 2.744928 0.000000 19 O 1.446458 3.326153 2.490658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5205207 0.6821488 0.6061226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3166226011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000165 0.000000 0.000400 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100554313370 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061850 -0.000022300 -0.000072227 2 6 -0.000058663 0.000009169 0.000283830 3 6 -0.000058663 -0.000008988 0.000283841 4 6 -0.000061849 0.000022260 -0.000072243 5 6 -0.000058176 -0.000009529 -0.000455962 6 6 -0.000058176 0.000009252 -0.000455967 7 1 -0.000004905 -0.000001970 -0.000006430 8 1 -0.000004905 0.000001966 -0.000006432 9 1 0.000004866 0.000003390 -0.000064575 10 1 0.000004866 -0.000003430 -0.000064572 11 6 -0.000055823 0.000036713 0.000559006 12 1 -0.000010949 0.000024881 0.000085347 13 1 -0.000010822 -0.000041029 0.000058927 14 6 -0.000055826 -0.000036363 0.000559027 15 1 -0.000010950 -0.000024828 0.000085363 16 16 0.000170511 0.000000019 0.000082144 17 1 -0.000010819 0.000041067 0.000058903 18 8 0.000959852 -0.000000115 -0.000253958 19 8 -0.000617722 -0.000000164 -0.000604023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959852 RMS 0.000231210 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018561963 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 17.59203 # 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 -1.936986 1.409668 -0.156565 2 6 0 -0.733132 0.710060 -0.178527 3 6 0 -0.733187 -0.710113 -0.178088 4 6 0 -1.937095 -1.409613 -0.155694 5 6 0 -3.145414 -0.697672 -0.125656 6 6 0 -3.145360 0.697839 -0.126086 7 1 0 -1.942745 2.498036 -0.155849 8 1 0 -1.942940 -2.497980 -0.154306 9 1 0 -4.088626 -1.242223 -0.098934 10 1 0 -4.088530 1.242480 -0.099702 11 6 0 0.616603 1.343813 -0.164876 12 1 0 0.836376 1.859433 -1.122382 13 1 0 0.687523 2.146655 0.597034 14 6 0 0.616498 -1.343962 -0.164045 15 1 0 0.836231 -1.860192 -1.121232 16 16 0 1.739769 -0.000019 0.156438 17 1 0 0.687355 -2.146339 0.598362 18 8 0 2.097795 0.000400 1.557183 19 8 0 2.793682 -0.000367 -0.834327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392551 0.000000 3 C 2.437840 1.420173 0.000000 4 C 2.819281 2.437840 1.392551 0.000000 5 C 2.429431 2.793495 2.412829 1.402782 0.000000 6 C 1.402782 2.412829 2.793495 2.429431 1.395512 7 H 1.088383 2.158827 3.428665 3.907653 3.414656 8 H 3.907653 3.428665 2.158827 1.088383 2.165150 9 H 3.415465 3.882923 3.398291 2.158779 1.089449 10 H 2.158779 3.398291 3.882923 3.415465 2.157390 11 C 2.554451 1.491178 2.457787 3.755371 4.280417 12 H 2.970964 2.162239 3.155596 4.394689 4.836001 13 H 2.828269 2.164153 3.283345 4.483555 4.827410 14 C 3.755371 2.457787 1.491178 2.554451 3.817218 15 H 4.394690 3.155597 2.162239 2.970964 4.265692 16 S 3.950153 2.594542 2.594543 3.950153 4.942804 17 H 4.483555 3.283345 2.164153 2.828269 4.160885 18 O 4.604609 3.395652 3.395652 4.604609 5.550720 19 O 4.982648 3.656938 3.656938 4.982647 6.021737 6 7 8 9 10 6 C 0.000000 7 H 2.165150 0.000000 8 H 3.414656 4.996016 0.000000 9 H 2.157390 4.312491 2.486757 0.000000 10 H 1.089449 2.486757 4.312491 2.484703 0.000000 11 C 3.817218 2.807592 4.616356 5.369461 4.706675 12 H 4.265692 3.010899 5.258215 5.909599 5.067662 13 H 4.160885 2.758371 5.390406 5.897497 4.910565 14 C 4.280417 4.616356 2.807592 4.706675 5.369461 15 H 4.836001 5.258215 3.010899 5.067662 5.909600 16 S 4.942804 4.460797 4.460797 5.964769 5.964769 17 H 4.827409 5.390406 2.758372 4.910565 5.897496 18 O 5.550720 5.049617 5.049618 6.523699 6.523699 19 O 6.021737 5.397786 5.397786 7.032011 7.032011 11 12 13 14 15 11 C 0.000000 12 H 1.109496 0.000000 13 H 1.109095 1.749584 0.000000 14 C 2.687775 3.350895 3.573331 0.000000 15 H 3.350895 3.719626 4.362267 1.109496 0.000000 16 S 1.780626 2.430856 2.430958 1.780626 2.430856 17 H 3.573331 4.362267 4.292994 1.109095 1.749584 18 O 2.638972 3.496749 2.741745 2.638973 3.496749 19 O 2.644741 2.715305 3.330826 2.644741 2.715305 16 17 18 19 16 S 0.000000 17 H 2.430958 0.000000 18 O 1.445776 2.741745 0.000000 19 O 1.446496 3.330826 2.490698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212771 0.6814857 0.6054794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2783204141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100671505810 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.91D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055002 -0.000021878 -0.000068319 2 6 -0.000054876 0.000009479 0.000265868 3 6 -0.000054878 -0.000009311 0.000265871 4 6 -0.000054999 0.000021841 -0.000068322 5 6 -0.000048052 -0.000009428 -0.000427855 6 6 -0.000048052 0.000009168 -0.000427872 7 1 -0.000004351 -0.000001936 -0.000006073 8 1 -0.000004350 0.000001933 -0.000006069 9 1 0.000005882 0.000003371 -0.000060499 10 1 0.000005881 -0.000003409 -0.000060501 11 6 -0.000051451 0.000033782 0.000527241 12 1 -0.000010461 0.000022243 0.000082253 13 1 -0.000010199 -0.000040320 0.000054141 14 6 -0.000051454 -0.000033453 0.000527260 15 1 -0.000010464 -0.000022188 0.000082265 16 16 0.000156103 0.000000018 0.000077255 17 1 -0.000010194 0.000040353 0.000054113 18 8 0.000895492 -0.000000120 -0.000252734 19 8 -0.000594576 -0.000000144 -0.000558023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895492 RMS 0.000217280 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019897763 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 17.83643 # 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 -1.938153 1.409595 -0.158162 2 6 0 -0.734087 0.710009 -0.172360 3 6 0 -0.734142 -0.710059 -0.171921 4 6 0 -1.938263 -1.409542 -0.157291 5 6 0 -3.146762 -0.697689 -0.135570 6 6 0 -3.146708 0.697851 -0.136001 7 1 0 -1.943870 2.497968 -0.157545 8 1 0 -1.944064 -2.497914 -0.156001 9 1 0 -4.090136 -1.242244 -0.115525 10 1 0 -4.090040 1.242491 -0.116293 11 6 0 0.615194 1.344412 -0.152622 12 1 0 0.834617 1.868895 -1.105457 13 1 0 0.684931 2.140568 0.616501 14 6 0 0.615089 -1.344554 -0.151790 15 1 0 0.834471 -1.869643 -1.104301 16 16 0 1.740731 -0.000019 0.157013 17 1 0 0.684764 -2.140239 0.617824 18 8 0 2.113624 0.000398 1.553922 19 8 0 2.784132 -0.000370 -0.844866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392622 0.000000 3 C 2.437779 1.420068 0.000000 4 C 2.819137 2.437779 1.392622 0.000000 5 C 2.429382 2.793559 2.412925 1.402739 0.000000 6 C 1.402739 2.412925 2.793559 2.429382 1.395540 7 H 1.088388 2.158840 3.428569 3.907514 3.414625 8 H 3.907514 3.428569 2.158840 1.088388 2.165111 9 H 3.415421 3.882987 3.398396 2.158771 1.089448 10 H 2.158771 3.398396 3.882987 3.415421 2.157416 11 C 2.554185 1.491112 2.458034 3.755586 4.280512 12 H 2.965902 2.162063 3.159667 4.397275 4.835226 13 H 2.831076 2.163888 3.280465 4.481426 4.827337 14 C 3.755586 2.458034 1.491112 2.554185 3.817096 15 H 4.397275 3.159667 2.162063 2.965902 4.261706 16 S 3.952283 2.595641 2.595641 3.952283 4.945699 17 H 4.481426 3.280465 2.163888 2.831076 4.162829 18 O 4.618871 3.404858 3.404858 4.618871 5.568965 19 O 4.975896 3.651680 3.651680 4.975896 6.013723 6 7 8 9 10 6 C 0.000000 7 H 2.165111 0.000000 8 H 3.414625 4.995882 0.000000 9 H 2.157416 4.312472 2.486759 0.000000 10 H 1.089448 2.486759 4.312472 2.484735 0.000000 11 C 3.817096 2.807049 4.616631 5.369572 4.706478 12 H 4.261706 3.002376 5.262276 5.908667 5.061923 13 H 4.162829 2.763598 5.387382 5.897503 4.913641 14 C 4.280512 4.616631 2.807049 4.706478 5.369572 15 H 4.835227 5.262276 3.002375 5.061923 5.908667 16 S 4.945699 4.462642 4.462642 5.967949 5.967949 17 H 4.827337 5.387382 2.763598 4.913641 5.897503 18 O 5.568965 5.062630 5.062631 6.543535 6.543535 19 O 6.013723 5.391484 5.391484 7.023515 7.023515 11 12 13 14 15 11 C 0.000000 12 H 1.109560 0.000000 13 H 1.109178 1.749671 0.000000 14 C 2.688966 3.359155 3.569485 0.000000 15 H 3.359155 3.738537 4.366384 1.109560 0.000000 16 S 1.780506 2.430578 2.430629 1.780506 2.430578 17 H 3.569485 4.366384 4.280807 1.109178 1.749671 18 O 2.638931 3.492769 2.738658 2.638931 3.492769 19 O 2.644226 2.713423 3.335544 2.644226 2.713423 16 17 18 19 16 S 0.000000 17 H 2.430629 0.000000 18 O 1.445823 2.738658 0.000000 19 O 1.446529 3.335544 2.490736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219840 0.6808597 0.6048719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2421296801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100781499790 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048594 -0.000021476 -0.000064383 2 6 -0.000051237 0.000009783 0.000248344 3 6 -0.000051236 -0.000009623 0.000248359 4 6 -0.000048594 0.000021440 -0.000064402 5 6 -0.000038735 -0.000009319 -0.000400323 6 6 -0.000038735 0.000009075 -0.000400315 7 1 -0.000003833 -0.000001904 -0.000005711 8 1 -0.000003833 0.000001901 -0.000005716 9 1 0.000006808 0.000003353 -0.000056519 10 1 0.000006809 -0.000003390 -0.000056512 11 6 -0.000047193 0.000030990 0.000495760 12 1 -0.000009999 0.000019631 0.000079125 13 1 -0.000009579 -0.000039549 0.000049397 14 6 -0.000047195 -0.000030678 0.000495776 15 1 -0.000009999 -0.000019588 0.000079139 16 16 0.000142655 0.000000016 0.000072439 17 1 -0.000009578 0.000039583 0.000049378 18 8 0.000832616 -0.000000107 -0.000250508 19 8 -0.000570547 -0.000000138 -0.000513326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832616 RMS 0.000203619 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021380692 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 18.08084 # 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 -1.939246 1.409527 -0.159767 2 6 0 -0.735022 0.709962 -0.166211 3 6 0 -0.735077 -0.710007 -0.165772 4 6 0 -1.939356 -1.409474 -0.158897 5 6 0 -3.147977 -0.697706 -0.145470 6 6 0 -3.147923 0.697862 -0.145901 7 1 0 -1.944920 2.497905 -0.159246 8 1 0 -1.945115 -2.497851 -0.157703 9 1 0 -4.091466 -1.242264 -0.132082 10 1 0 -4.091369 1.242501 -0.132849 11 6 0 0.613796 1.344982 -0.140329 12 1 0 0.832889 1.878327 -1.088377 13 1 0 0.682344 2.134340 0.635988 14 6 0 0.613691 -1.345116 -0.139497 15 1 0 0.832743 -1.879065 -1.087215 16 16 0 1.741635 -0.000019 0.157585 17 1 0 0.682178 -2.133999 0.637308 18 8 0 2.129363 0.000396 1.550499 19 8 0 2.774394 -0.000373 -0.855302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392691 0.000000 3 C 2.437720 1.419968 0.000000 4 C 2.819001 2.437720 1.392691 0.000000 5 C 2.429335 2.793620 2.413016 1.402697 0.000000 6 C 1.402697 2.413016 2.793620 2.429335 1.395568 7 H 1.088393 2.158852 3.428477 3.907383 3.414596 8 H 3.907383 3.428477 2.158852 1.088393 2.165075 9 H 3.415379 3.883048 3.398496 2.158763 1.089447 10 H 2.158763 3.398496 3.883048 3.415379 2.157441 11 C 2.553931 1.491050 2.458269 3.755790 4.280600 12 H 2.960882 2.161901 3.163730 4.399876 4.834492 13 H 2.833958 2.163632 3.277532 4.479260 4.827269 14 C 3.755790 2.458269 1.491050 2.553931 3.816978 15 H 4.399877 3.163731 2.161901 2.960882 4.257772 16 S 3.954291 2.596680 2.596680 3.954291 4.948425 17 H 4.479260 3.277531 2.163632 2.833958 4.164825 18 O 4.632951 3.413982 3.413983 4.632951 5.586947 19 O 4.968902 3.646289 3.646289 4.968901 6.005382 6 7 8 9 10 6 C 0.000000 7 H 2.165075 0.000000 8 H 3.414596 4.995756 0.000000 9 H 2.157441 4.312454 2.486761 0.000000 10 H 1.089447 2.486761 4.312454 2.484764 0.000000 11 C 3.816978 2.806531 4.616892 5.369674 4.706287 12 H 4.257772 2.993891 5.266345 5.907780 5.056247 13 H 4.164825 2.768952 5.384299 5.897512 4.916791 14 C 4.280600 4.616892 2.806531 4.706287 5.369674 15 H 4.834493 5.266346 2.993891 5.056247 5.907780 16 S 4.948425 4.464380 4.464380 5.970942 5.970942 17 H 4.827269 5.384299 2.768952 4.916791 5.897512 18 O 5.586947 5.075486 5.075486 6.563078 6.563078 19 O 6.005382 5.384961 5.384961 7.014654 7.014654 11 12 13 14 15 11 C 0.000000 12 H 1.109619 0.000000 13 H 1.109258 1.749755 0.000000 14 C 2.690099 3.367344 3.565488 0.000000 15 H 3.367344 3.757391 4.370294 1.109619 0.000000 16 S 1.780394 2.430313 2.430320 1.780394 2.430313 17 H 3.565488 4.370293 4.268340 1.109258 1.749755 18 O 2.638892 3.488715 2.735673 2.638892 3.488715 19 O 2.643738 2.711692 3.340302 2.643738 2.711692 16 17 18 19 16 S 0.000000 17 H 2.430320 0.000000 18 O 1.445871 2.735673 0.000000 19 O 1.446558 3.340302 2.490771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226427 0.6802706 0.6043003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2080490310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100884419990 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042602 -0.000021101 -0.000060452 2 6 -0.000047752 0.000010096 0.000231258 3 6 -0.000047755 -0.000009951 0.000231253 4 6 -0.000042599 0.000021065 -0.000060453 5 6 -0.000030208 -0.000009197 -0.000373299 6 6 -0.000030206 0.000008969 -0.000373328 7 1 -0.000003352 -0.000001874 -0.000005357 8 1 -0.000003352 0.000001872 -0.000005352 9 1 0.000007650 0.000003337 -0.000052613 10 1 0.000007649 -0.000003369 -0.000052618 11 6 -0.000043043 0.000028326 0.000464548 12 1 -0.000009555 0.000017066 0.000075973 13 1 -0.000008970 -0.000038725 0.000044713 14 6 -0.000043045 -0.000028037 0.000464565 15 1 -0.000009559 -0.000017008 0.000075981 16 16 0.000130150 0.000000019 0.000067703 17 1 -0.000008964 0.000038749 0.000044680 18 8 0.000771186 -0.000000115 -0.000247299 19 8 -0.000545673 -0.000000120 -0.000469903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771186 RMS 0.000190216 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.023040327 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 18.32524 # 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 -1.940263 1.409462 -0.161380 2 6 0 -0.735936 0.709916 -0.160078 3 6 0 -0.735992 -0.709958 -0.159640 4 6 0 -1.940373 -1.409410 -0.160509 5 6 0 -3.149059 -0.697722 -0.155355 6 6 0 -3.149005 0.697872 -0.155787 7 1 0 -1.945896 2.497844 -0.160954 8 1 0 -1.946091 -2.497792 -0.159410 9 1 0 -4.092616 -1.242282 -0.148602 10 1 0 -4.092519 1.242509 -0.149371 11 6 0 0.612408 1.345522 -0.127998 12 1 0 0.831193 1.887725 -1.071145 13 1 0 0.679765 2.127972 0.655491 14 6 0 0.612303 -1.345648 -0.127167 15 1 0 0.831046 -1.888452 -1.069979 16 16 0 1.742479 -0.000019 0.158154 17 1 0 0.679599 -2.127620 0.656806 18 8 0 2.145011 0.000394 1.546912 19 8 0 2.764469 -0.000375 -0.865634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392756 0.000000 3 C 2.437666 1.419874 0.000000 4 C 2.818873 2.437666 1.392756 0.000000 5 C 2.429290 2.793677 2.413102 1.402658 0.000000 6 C 1.402658 2.413102 2.793677 2.429290 1.395594 7 H 1.088397 2.158863 3.428391 3.907259 3.414569 8 H 3.907259 3.428391 2.158863 1.088397 2.165040 9 H 3.415339 3.883106 3.398591 2.158756 1.089446 10 H 2.158756 3.398591 3.883106 3.415339 2.157464 11 C 2.553690 1.490991 2.458491 3.755981 4.280681 12 H 2.955905 2.161752 3.167786 4.402492 4.833799 13 H 2.836914 2.163387 3.274546 4.477058 4.827205 14 C 3.755981 2.458491 1.490991 2.553690 3.816863 15 H 4.402492 3.167786 2.161752 2.955905 4.253893 16 S 3.956176 2.597657 2.597657 3.956176 4.950982 17 H 4.477058 3.274546 2.163387 2.836914 4.166873 18 O 4.646848 3.423024 3.423024 4.646848 5.604664 19 O 4.961664 3.640763 3.640763 4.961665 5.996716 6 7 8 9 10 6 C 0.000000 7 H 2.165040 0.000000 8 H 3.414569 4.995636 0.000000 9 H 2.157464 4.312436 2.486763 0.000000 10 H 1.089446 2.486763 4.312436 2.484792 0.000000 11 C 3.816863 2.806039 4.617138 5.369768 4.706103 12 H 4.253893 2.985451 5.270420 5.906939 5.050635 13 H 4.166873 2.774434 5.381159 5.897525 4.920014 14 C 4.280681 4.617138 2.806039 4.706103 5.369768 15 H 4.833799 5.270419 2.985451 5.050635 5.906939 16 S 4.950982 4.466012 4.466012 5.973748 5.973748 17 H 4.827206 5.381159 2.774434 4.920014 5.897525 18 O 5.604664 5.088181 5.088180 6.582325 6.582325 19 O 5.996716 5.378216 5.378216 7.005432 7.005432 11 12 13 14 15 11 C 0.000000 12 H 1.109675 0.000000 13 H 1.109334 1.749835 0.000000 14 C 2.691170 3.375457 3.561340 0.000000 15 H 3.375457 3.776177 4.373990 1.109675 0.000000 16 S 1.780288 2.430061 2.430031 1.780288 2.430061 17 H 3.561340 4.373990 4.255592 1.109334 1.749835 18 O 2.638856 3.484589 2.732794 2.638856 3.484589 19 O 2.643277 2.710113 3.345097 2.643277 2.710113 16 17 18 19 16 S 0.000000 17 H 2.430031 0.000000 18 O 1.445918 2.732794 0.000000 19 O 1.446584 3.345097 2.490804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232545 0.6797183 0.6037643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1760782359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100980384928 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037122 -0.000020747 -0.000056502 2 6 -0.000044374 0.000010326 0.000214549 3 6 -0.000044374 -0.000010187 0.000214570 4 6 -0.000037123 0.000020717 -0.000056517 5 6 -0.000022391 -0.000009145 -0.000346824 6 6 -0.000022392 0.000008932 -0.000346807 7 1 -0.000002906 -0.000001846 -0.000004996 8 1 -0.000002907 0.000001843 -0.000005002 9 1 0.000008408 0.000003319 -0.000048801 10 1 0.000008409 -0.000003351 -0.000048791 11 6 -0.000039002 0.000025821 0.000433604 12 1 -0.000009135 0.000014519 0.000072785 13 1 -0.000008362 -0.000037834 0.000040066 14 6 -0.000039004 -0.000025546 0.000433619 15 1 -0.000009134 -0.000014483 0.000072793 16 16 0.000118524 0.000000010 0.000063083 17 1 -0.000008360 0.000037861 0.000040051 18 8 0.000711167 -0.000000097 -0.000243114 19 8 -0.000519923 -0.000000112 -0.000427766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711167 RMS 0.000177059 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024904878 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 18.56965 # 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 -1.941204 1.409401 -0.162999 2 6 0 -0.736829 0.709874 -0.153961 3 6 0 -0.736885 -0.709912 -0.153523 4 6 0 -1.941314 -1.409351 -0.162128 5 6 0 -3.150009 -0.697738 -0.165227 6 6 0 -3.149954 0.697881 -0.165658 7 1 0 -1.946798 2.497788 -0.162666 8 1 0 -1.946993 -2.497736 -0.161123 9 1 0 -4.093587 -1.242300 -0.165091 10 1 0 -4.093491 1.242517 -0.165858 11 6 0 0.611030 1.346030 -0.115634 12 1 0 0.829526 1.897084 -1.053766 13 1 0 0.677194 2.121465 0.675001 14 6 0 0.610926 -1.346149 -0.114802 15 1 0 0.829378 -1.897800 -1.052593 16 16 0 1.743265 -0.000019 0.158720 17 1 0 0.677028 -2.121100 0.676313 18 8 0 2.160564 0.000393 1.543161 19 8 0 2.754358 -0.000378 -0.875860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392817 0.000000 3 C 2.437614 1.419786 0.000000 4 C 2.818752 2.437614 1.392817 0.000000 5 C 2.429249 2.793731 2.413183 1.402621 0.000000 6 C 1.402621 2.413183 2.793731 2.429249 1.395619 7 H 1.088401 2.158874 3.428310 3.907142 3.414543 8 H 3.907142 3.428310 2.158874 1.088401 2.165007 9 H 3.415301 3.883160 3.398680 2.158748 1.089445 10 H 2.158748 3.398680 3.883160 3.415301 2.157487 11 C 2.553461 1.490936 2.458700 3.756162 4.280755 12 H 2.950974 2.161616 3.171830 4.405120 4.833145 13 H 2.839945 2.163153 3.271508 4.474822 4.827149 14 C 3.756162 2.458700 1.490936 2.553461 3.816753 15 H 4.405120 3.171830 2.161616 2.950974 4.250069 16 S 3.957939 2.598574 2.598574 3.957939 4.953371 17 H 4.474822 3.271508 2.163153 2.839945 4.168976 18 O 4.660557 3.431979 3.431979 4.660557 5.622113 19 O 4.954186 3.635105 3.635105 4.954186 5.987726 6 7 8 9 10 6 C 0.000000 7 H 2.165007 0.000000 8 H 3.414543 4.995524 0.000000 9 H 2.157487 4.312420 2.486765 0.000000 10 H 1.089445 2.486765 4.312420 2.484818 0.000000 11 C 3.816753 2.805574 4.617369 5.369854 4.705928 12 H 4.250069 2.977059 5.274496 5.906143 5.045089 13 H 4.168976 2.780043 5.377962 5.897544 4.923314 14 C 4.280755 4.617369 2.805574 4.705928 5.369854 15 H 4.833146 5.274497 2.977058 5.045089 5.906143 16 S 4.953371 4.467538 4.467538 5.976367 5.976367 17 H 4.827149 5.377962 2.780043 4.923314 5.897544 18 O 5.622113 5.100711 5.100712 6.601274 6.601274 19 O 5.987726 5.371252 5.371252 6.995850 6.995851 11 12 13 14 15 11 C 0.000000 12 H 1.109726 0.000000 13 H 1.109406 1.749911 0.000000 14 C 2.692180 3.383489 3.557040 0.000000 15 H 3.383490 3.794884 4.377469 1.109726 0.000000 16 S 1.780189 2.429823 2.429763 1.780189 2.429823 17 H 3.557039 4.377469 4.242566 1.109406 1.749911 18 O 2.638825 3.480393 2.730025 2.638825 3.480393 19 O 2.642842 2.708688 3.349926 2.642842 2.708688 16 17 18 19 16 S 0.000000 17 H 2.429763 0.000000 18 O 1.445966 2.730025 0.000000 19 O 1.446605 3.349926 2.490835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5238204 0.6792028 0.6032639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1462138461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000133 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101069506645 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032041 -0.000020417 -0.000052560 2 6 -0.000041152 0.000010560 0.000198242 3 6 -0.000041154 -0.000010437 0.000198231 4 6 -0.000032038 0.000020387 -0.000052569 5 6 -0.000015321 -0.000009079 -0.000320783 6 6 -0.000015320 0.000008881 -0.000320815 7 1 -0.000002496 -0.000001820 -0.000004648 8 1 -0.000002496 0.000001817 -0.000004643 9 1 0.000009089 0.000003305 -0.000045050 10 1 0.000009087 -0.000003332 -0.000045057 11 6 -0.000035053 0.000023443 0.000402916 12 1 -0.000008731 0.000012028 0.000069567 13 1 -0.000007765 -0.000036890 0.000035486 14 6 -0.000035056 -0.000023194 0.000402930 15 1 -0.000008734 -0.000011975 0.000069574 16 16 0.000107828 0.000000021 0.000058554 17 1 -0.000007761 0.000036910 0.000035455 18 8 0.000652509 -0.000000108 -0.000238028 19 8 -0.000493394 -0.000000101 -0.000386802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652509 RMS 0.000164137 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.027030867 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 18.81405 # 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 -1.942070 1.409345 -0.164624 2 6 0 -0.737701 0.709834 -0.147859 3 6 0 -0.737756 -0.709868 -0.147420 4 6 0 -1.942180 -1.409295 -0.163753 5 6 0 -3.150826 -0.697753 -0.175083 6 6 0 -3.150771 0.697890 -0.175515 7 1 0 -1.947626 2.497735 -0.164383 8 1 0 -1.947820 -2.497684 -0.162839 9 1 0 -4.094380 -1.242318 -0.181546 10 1 0 -4.094283 1.242524 -0.182315 11 6 0 0.609664 1.346507 -0.103238 12 1 0 0.827888 1.906399 -1.036241 13 1 0 0.674633 2.114820 0.694514 14 6 0 0.609559 -1.346618 -0.102406 15 1 0 0.827739 -1.907103 -1.035063 16 16 0 1.743992 -0.000019 0.159282 17 1 0 0.674468 -2.114443 0.695820 18 8 0 2.176021 0.000391 1.539248 19 8 0 2.744064 -0.000381 -0.885979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392875 0.000000 3 C 2.437566 1.419703 0.000000 4 C 2.818640 2.437566 1.392875 0.000000 5 C 2.429210 2.793781 2.413258 1.402585 0.000000 6 C 1.402585 2.413258 2.793781 2.429210 1.395643 7 H 1.088404 2.158884 3.428234 3.907034 3.414520 8 H 3.907034 3.428234 2.158884 1.088404 2.164977 9 H 3.415265 3.883211 3.398763 2.158741 1.089444 10 H 2.158741 3.398763 3.883211 3.415265 2.157508 11 C 2.553246 1.490884 2.458897 3.756330 4.280823 12 H 2.946090 2.161494 3.175862 4.407758 4.832531 13 H 2.843052 2.162929 3.268418 4.472551 4.827100 14 C 3.756330 2.458897 1.490884 2.553246 3.816648 15 H 4.407758 3.175861 2.161494 2.946090 4.246301 16 S 3.959580 2.599428 2.599428 3.959580 4.955590 17 H 4.472551 3.268418 2.162929 2.843052 4.171134 18 O 4.674077 3.440845 3.440845 4.674077 5.639293 19 O 4.946466 3.629313 3.629313 4.946467 5.978413 6 7 8 9 10 6 C 0.000000 7 H 2.164977 0.000000 8 H 3.414520 4.995419 0.000000 9 H 2.157508 4.312405 2.486768 0.000000 10 H 1.089444 2.486768 4.312405 2.484842 0.000000 11 C 3.816648 2.805137 4.617584 5.369933 4.705761 12 H 4.246301 2.968718 5.278573 5.905390 5.039612 13 H 4.171134 2.785779 5.374710 5.897570 4.926691 14 C 4.280823 4.617584 2.805137 4.705761 5.369933 15 H 4.832531 5.278573 2.968719 5.039612 5.905390 16 S 4.955590 4.468957 4.468957 5.978801 5.978801 17 H 4.827100 5.374710 2.785779 4.926691 5.897571 18 O 5.639293 5.113076 5.113076 6.619923 6.619923 19 O 5.978413 5.364069 5.364069 6.985911 6.985911 11 12 13 14 15 11 C 0.000000 12 H 1.109773 0.000000 13 H 1.109474 1.749983 0.000000 14 C 2.693125 3.391436 3.552586 0.000000 15 H 3.391435 3.813502 4.380724 1.109773 0.000000 16 S 1.780098 2.429599 2.429515 1.780098 2.429599 17 H 3.552586 4.380724 4.229263 1.109474 1.749983 18 O 2.638799 3.476129 2.727371 2.638799 3.476129 19 O 2.642433 2.707419 3.354784 2.642433 2.707419 16 17 18 19 16 S 0.000000 17 H 2.429515 0.000000 18 O 1.446013 2.727371 0.000000 19 O 1.446622 3.354784 2.490863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243417 0.6787239 0.6027990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1184557085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101151890664 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027356 -0.000020108 -0.000048629 2 6 -0.000038078 0.000010789 0.000182257 3 6 -0.000038077 -0.000010671 0.000182275 4 6 -0.000027357 0.000020081 -0.000048641 5 6 -0.000008969 -0.000009004 -0.000295246 6 6 -0.000008968 0.000008822 -0.000295229 7 1 -0.000002119 -0.000001795 -0.000004286 8 1 -0.000002120 0.000001792 -0.000004293 9 1 0.000009689 0.000003290 -0.000041386 10 1 0.000009690 -0.000003318 -0.000041376 11 6 -0.000031222 0.000021232 0.000372477 12 1 -0.000008349 0.000009556 0.000066313 13 1 -0.000007167 -0.000035882 0.000030945 14 6 -0.000031223 -0.000020996 0.000372490 15 1 -0.000008349 -0.000009523 0.000066318 16 16 0.000098015 0.000000004 0.000054080 17 1 -0.000007165 0.000035903 0.000030931 18 8 0.000595187 -0.000000087 -0.000231979 19 8 -0.000466063 -0.000000087 -0.000347020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595187 RMS 0.000151438 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.029465284 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.05846 # 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 -1.942859 1.409292 -0.166253 2 6 0 -0.738551 0.709798 -0.141769 3 6 0 -0.738606 -0.709828 -0.141331 4 6 0 -1.942969 -1.409243 -0.165382 5 6 0 -3.151510 -0.697767 -0.184926 6 6 0 -3.151456 0.697898 -0.185357 7 1 0 -1.948379 2.497686 -0.166103 8 1 0 -1.948573 -2.497636 -0.164559 9 1 0 -4.094995 -1.242334 -0.197971 10 1 0 -4.094898 1.242530 -0.198738 11 6 0 0.608309 1.346951 -0.090811 12 1 0 0.826278 1.915663 -1.018576 13 1 0 0.672084 2.108039 0.714021 14 6 0 0.608204 -1.347054 -0.089978 15 1 0 0.826128 -1.916358 -1.017391 16 16 0 1.744660 -0.000019 0.159841 17 1 0 0.671919 -2.107649 0.715324 18 8 0 2.191377 0.000389 1.535172 19 8 0 2.733588 -0.000384 -0.895988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392929 0.000000 3 C 2.437522 1.419625 0.000000 4 C 2.818535 2.437522 1.392929 0.000000 5 C 2.429173 2.793828 2.413328 1.402552 0.000000 6 C 1.402552 2.413328 2.793828 2.429173 1.395665 7 H 1.088408 2.158893 3.428163 3.906933 3.414498 8 H 3.906933 3.428163 2.158893 1.088408 2.164949 9 H 3.415232 3.883258 3.398840 2.158735 1.089443 10 H 2.158735 3.398840 3.883258 3.415232 2.157527 11 C 2.553045 1.490836 2.459079 3.756486 4.280884 12 H 2.941255 2.161386 3.179878 4.410405 4.831955 13 H 2.846235 2.162717 3.265278 4.470248 4.827061 14 C 3.756486 2.459079 1.490836 2.553045 3.816549 15 H 4.410405 3.179878 2.161386 2.941255 4.242590 16 S 3.961097 2.600220 2.600220 3.961098 4.957641 17 H 4.470248 3.265278 2.162717 2.846235 4.173348 18 O 4.687405 3.449619 3.449619 4.687405 5.656201 19 O 4.938507 3.623390 3.623390 4.938507 5.968780 6 7 8 9 10 6 C 0.000000 7 H 2.164949 0.000000 8 H 3.414498 4.995322 0.000000 9 H 2.157527 4.312392 2.486770 0.000000 10 H 1.089443 2.486770 4.312392 2.484864 0.000000 11 C 3.816549 2.804730 4.617785 5.370004 4.705604 12 H 4.242590 2.960435 5.282646 5.904681 5.034204 13 H 4.173348 2.791642 5.371404 5.897606 4.930147 14 C 4.280884 4.617785 2.804730 4.705604 5.370004 15 H 4.831955 5.282647 2.960435 5.034204 5.904681 16 S 4.957641 4.470269 4.470269 5.981049 5.981049 17 H 4.827061 5.371404 2.791642 4.930147 5.897606 18 O 5.656201 5.125271 5.125271 6.638269 6.638269 19 O 5.968780 5.356668 5.356668 6.975615 6.975615 11 12 13 14 15 11 C 0.000000 12 H 1.109816 0.000000 13 H 1.109539 1.750050 0.000000 14 C 2.694005 3.399290 3.547980 0.000000 15 H 3.399291 3.832021 4.383752 1.109816 0.000000 16 S 1.780013 2.429389 2.429288 1.780013 2.429389 17 H 3.547980 4.383752 4.215688 1.109539 1.750050 18 O 2.638779 3.471801 2.724835 2.638779 3.471801 19 O 2.642050 2.706307 3.359668 2.642050 2.706307 16 17 18 19 16 S 0.000000 17 H 2.429288 0.000000 18 O 1.446061 2.724835 0.000000 19 O 1.446635 3.359668 2.490889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248193 0.6782815 0.6023696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0928018796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000121 0.000000 0.000429 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101227635727 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023032 -0.000019824 -0.000044689 2 6 -0.000035170 0.000011041 0.000166611 3 6 -0.000035171 -0.000010938 0.000166604 4 6 -0.000023029 0.000019798 -0.000044698 5 6 -0.000003334 -0.000008894 -0.000270093 6 6 -0.000003333 0.000008726 -0.000270120 7 1 -0.000001776 -0.000001773 -0.000003938 8 1 -0.000001775 0.000001770 -0.000003933 9 1 0.000010218 0.000003277 -0.000037777 10 1 0.000010216 -0.000003301 -0.000037784 11 6 -0.000027476 0.000019154 0.000342270 12 1 -0.000007982 0.000007145 0.000063026 13 1 -0.000006580 -0.000034818 0.000026473 14 6 -0.000027478 -0.000018944 0.000342281 15 1 -0.000007983 -0.000007096 0.000063030 16 16 0.000089044 0.000000021 0.000049679 17 1 -0.000006577 0.000034833 0.000026444 18 8 0.000539155 -0.000000100 -0.000225008 19 8 -0.000437938 -0.000000080 -0.000308378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539155 RMS 0.000138951 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.032286738 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.30286 # 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 -1.943572 1.409243 -0.167886 2 6 0 -0.739379 0.709764 -0.135692 3 6 0 -0.739434 -0.709790 -0.135253 4 6 0 -1.943681 -1.409195 -0.167015 5 6 0 -3.152063 -0.697780 -0.194754 6 6 0 -3.152009 0.697905 -0.195186 7 1 0 -1.949057 2.497640 -0.167825 8 1 0 -1.949251 -2.497592 -0.166281 9 1 0 -4.095432 -1.242349 -0.214364 10 1 0 -4.095335 1.242535 -0.215133 11 6 0 0.606966 1.347361 -0.078357 12 1 0 0.824694 1.924874 -1.000772 13 1 0 0.669548 2.101121 0.733518 14 6 0 0.606861 -1.347457 -0.077524 15 1 0 0.824544 -1.925557 -0.999582 16 16 0 1.745270 -0.000018 0.160396 17 1 0 0.669384 -2.100720 0.734816 18 8 0 2.206632 0.000387 1.530933 19 8 0 2.722932 -0.000386 -0.905885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392978 0.000000 3 C 2.437481 1.419554 0.000000 4 C 2.818439 2.437481 1.392978 0.000000 5 C 2.429140 2.793871 2.413392 1.402522 0.000000 6 C 1.402522 2.413392 2.793871 2.429140 1.395685 7 H 1.088411 2.158902 3.428098 3.906840 3.414478 8 H 3.906840 3.428098 2.158902 1.088411 2.164922 9 H 3.415202 3.883301 3.398911 2.158728 1.089442 10 H 2.158728 3.398911 3.883301 3.415202 2.157545 11 C 2.552858 1.490792 2.459248 3.756630 4.280940 12 H 2.936473 2.161292 3.183878 4.413058 4.831416 13 H 2.849494 2.162516 3.262088 4.467913 4.827033 14 C 3.756630 2.459248 1.490792 2.552858 3.816455 15 H 4.413057 3.183877 2.161292 2.936473 4.238937 16 S 3.962492 2.600949 2.600949 3.962492 4.959524 17 H 4.467914 3.262088 2.162516 2.849494 4.175620 18 O 4.700537 3.458299 3.458299 4.700537 5.672834 19 O 4.930310 3.617334 3.617334 4.930310 5.958828 6 7 8 9 10 6 C 0.000000 7 H 2.164922 0.000000 8 H 3.414478 4.995232 0.000000 9 H 2.157545 4.312379 2.486772 0.000000 10 H 1.089442 2.486772 4.312379 2.484884 0.000000 11 C 3.816455 2.804353 4.617969 5.370069 4.705457 12 H 4.238937 2.952212 5.286715 5.904014 5.028867 13 H 4.175620 2.797631 5.368045 5.897652 4.933682 14 C 4.280940 4.617969 2.804353 4.705457 5.370069 15 H 4.831416 5.286715 2.952212 5.028867 5.904014 16 S 4.959524 4.471474 4.471474 5.983112 5.983112 17 H 4.827033 5.368045 2.797630 4.933682 5.897653 18 O 5.672834 5.137295 5.137295 6.656310 6.656310 19 O 5.958828 5.349051 5.349051 6.964966 6.964966 11 12 13 14 15 11 C 0.000000 12 H 1.109854 0.000000 13 H 1.109600 1.750113 0.000000 14 C 2.694818 3.407050 3.543220 0.000000 15 H 3.407050 3.850431 4.386547 1.109854 0.000000 16 S 1.779936 2.429194 2.429081 1.779936 2.429194 17 H 3.543220 4.386547 4.201841 1.109600 1.750113 18 O 2.638766 3.467410 2.722422 2.638766 3.467410 19 O 2.641692 2.705353 3.364575 2.641692 2.705353 16 17 18 19 16 S 0.000000 17 H 2.429081 0.000000 18 O 1.446107 2.722422 0.000000 19 O 1.446644 3.364575 2.490913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252542 0.6778757 0.6019756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0692495267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101296833643 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019116 -0.000019560 -0.000040780 2 6 -0.000032396 0.000011264 0.000151259 3 6 -0.000032396 -0.000011166 0.000151273 4 6 -0.000019117 0.000019536 -0.000040793 5 6 0.000001636 -0.000008798 -0.000245386 6 6 0.000001637 0.000008647 -0.000245372 7 1 -0.000001465 -0.000001752 -0.000003580 8 1 -0.000001466 0.000001750 -0.000003585 9 1 0.000010671 0.000003265 -0.000034237 10 1 0.000010673 -0.000003287 -0.000034229 11 6 -0.000023823 0.000017232 0.000312278 12 1 -0.000007631 0.000004756 0.000059704 13 1 -0.000005999 -0.000033693 0.000022041 14 6 -0.000023823 -0.000017034 0.000312287 15 1 -0.000007630 -0.000004728 0.000059706 16 16 0.000080945 0.000000001 0.000045416 17 1 -0.000005997 0.000033708 0.000022028 18 8 0.000484344 -0.000000076 -0.000217197 19 8 -0.000409048 -0.000000065 -0.000270834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484344 RMS 0.000126669 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035601047 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.54727 # 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 -1.944208 1.409199 -0.169522 2 6 0 -0.740184 0.709733 -0.129625 3 6 0 -0.740240 -0.709755 -0.129187 4 6 0 -1.944317 -1.409152 -0.168651 5 6 0 -3.152484 -0.697792 -0.204569 6 6 0 -3.152430 0.697912 -0.205000 7 1 0 -1.949660 2.497599 -0.169548 8 1 0 -1.949855 -2.497551 -0.168005 9 1 0 -4.095692 -1.242363 -0.230730 10 1 0 -4.095595 1.242540 -0.231497 11 6 0 0.605634 1.347738 -0.065877 12 1 0 0.823137 1.934025 -0.982835 13 1 0 0.667027 2.094071 0.752997 14 6 0 0.605529 -1.347825 -0.065043 15 1 0 0.822987 -1.934697 -0.981638 16 16 0 1.745821 -0.000018 0.160947 17 1 0 0.666864 -2.093657 0.754292 18 8 0 2.221781 0.000385 1.526531 19 8 0 2.712097 -0.000389 -0.915670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393024 0.000000 3 C 2.437444 1.419488 0.000000 4 C 2.818351 2.437444 1.393024 0.000000 5 C 2.429109 2.793910 2.413451 1.402494 0.000000 6 C 1.402494 2.413451 2.793910 2.429109 1.395704 7 H 1.088414 2.158910 3.428039 3.906755 3.414460 8 H 3.906755 3.428039 2.158910 1.088414 2.164898 9 H 3.415174 3.883340 3.398976 2.158723 1.089441 10 H 2.158723 3.398976 3.883340 3.415174 2.157562 11 C 2.552687 1.490752 2.459403 3.756761 4.280990 12 H 2.931743 2.161211 3.187858 4.415715 4.830914 13 H 2.852830 2.162327 3.258848 4.465549 4.827017 14 C 3.756761 2.459403 1.490752 2.552687 3.816369 15 H 4.415715 3.187858 2.161211 2.931743 4.235344 16 S 3.963762 2.601615 2.601615 3.963762 4.961238 17 H 4.465548 3.258848 2.162327 2.852830 4.177950 18 O 4.713472 3.466882 3.466882 4.713472 5.689190 19 O 4.921874 3.611148 3.611147 4.921874 5.948558 6 7 8 9 10 6 C 0.000000 7 H 2.164898 0.000000 8 H 3.414460 4.995151 0.000000 9 H 2.157562 4.312367 2.486774 0.000000 10 H 1.089441 2.486774 4.312367 2.484903 0.000000 11 C 3.816369 2.804008 4.618138 5.370127 4.705322 12 H 4.235344 2.944055 5.290776 5.903388 5.023603 13 H 4.177950 2.803744 5.364635 5.897711 4.937297 14 C 4.280990 4.618138 2.804008 4.705322 5.370127 15 H 4.830914 5.290776 2.944054 5.023603 5.903388 16 S 4.961238 4.472572 4.472572 5.984990 5.984990 17 H 4.827017 5.364635 2.803744 4.937297 5.897711 18 O 5.689190 5.149144 5.149145 6.674043 6.674043 19 O 5.948558 5.341219 5.341219 6.953965 6.953965 11 12 13 14 15 11 C 0.000000 12 H 1.109888 0.000000 13 H 1.109656 1.750171 0.000000 14 C 2.695563 3.414709 3.538308 0.000000 15 H 3.414709 3.868722 4.389106 1.109888 0.000000 16 S 1.779865 2.429013 2.428894 1.779865 2.429013 17 H 3.538307 4.389106 4.187727 1.109656 1.750171 18 O 2.638760 3.462959 2.720135 2.638760 3.462959 19 O 2.641359 2.704559 3.369499 2.641359 2.704559 16 17 18 19 16 S 0.000000 17 H 2.428894 0.000000 18 O 1.446153 2.720135 0.000000 19 O 1.446649 3.369499 2.490935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256474 0.6775062 0.6016169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0478010112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101359569266 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015590 -0.000019321 -0.000036870 2 6 -0.000029757 0.000011473 0.000136179 3 6 -0.000029758 -0.000011388 0.000136184 4 6 -0.000015586 0.000019299 -0.000036880 5 6 0.000005948 -0.000008710 -0.000221010 6 6 0.000005949 0.000008572 -0.000221032 7 1 -0.000001187 -0.000001733 -0.000003236 8 1 -0.000001186 0.000001731 -0.000003232 9 1 0.000011057 0.000003254 -0.000030747 10 1 0.000011055 -0.000003274 -0.000030750 11 6 -0.000020271 0.000015465 0.000282488 12 1 -0.000007292 0.000002432 0.000056345 13 1 -0.000005426 -0.000032511 0.000017677 14 6 -0.000020272 -0.000015291 0.000282499 15 1 -0.000007294 -0.000002387 0.000056346 16 16 0.000073574 0.000000021 0.000041226 17 1 -0.000005422 0.000032521 0.000017650 18 8 0.000430767 -0.000000092 -0.000208413 19 8 -0.000379308 -0.000000061 -0.000234426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430767 RMS 0.000114577 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039536364 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 19.79167 # 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 -1.944767 1.409159 -0.171159 2 6 0 -0.740968 0.709705 -0.123569 3 6 0 -0.741023 -0.709724 -0.123130 4 6 0 -1.944877 -1.409112 -0.170288 5 6 0 -3.152773 -0.697804 -0.214369 6 6 0 -3.152719 0.697917 -0.214801 7 1 0 -1.950189 2.497561 -0.171273 8 1 0 -1.950384 -2.497515 -0.169729 9 1 0 -4.095775 -1.242377 -0.247066 10 1 0 -4.095678 1.242543 -0.247834 11 6 0 0.604314 1.348079 -0.053373 12 1 0 0.821606 1.943113 -0.964766 13 1 0 0.664523 2.086888 0.772454 14 6 0 0.604209 -1.348159 -0.052540 15 1 0 0.821454 -1.943772 -0.963566 16 16 0 1.746313 -0.000018 0.161494 17 1 0 0.664360 -2.086462 0.773744 18 8 0 2.236823 0.000383 1.521968 19 8 0 2.701085 -0.000391 -0.925340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393066 0.000000 3 C 2.437410 1.419429 0.000000 4 C 2.818271 2.437410 1.393066 0.000000 5 C 2.429082 2.793946 2.413505 1.402468 0.000000 6 C 1.402468 2.413505 2.793946 2.429082 1.395721 7 H 1.088416 2.158917 3.427985 3.906678 3.414444 8 H 3.906678 3.427985 2.158917 1.088416 2.164877 9 H 3.415148 3.883376 3.399035 2.158717 1.089441 10 H 2.158717 3.399035 3.883376 3.415148 2.157577 11 C 2.552532 1.490715 2.459543 3.756880 4.281035 12 H 2.927069 2.161144 3.191818 4.418375 4.830448 13 H 2.856241 2.162150 3.255559 4.463154 4.827015 14 C 3.756880 2.459543 1.490715 2.552532 3.816290 15 H 4.418374 3.191818 2.161144 2.927070 4.231810 16 S 3.964909 2.602217 2.602217 3.964909 4.962784 17 H 4.463154 3.255559 2.162150 2.856241 4.180340 18 O 4.726206 3.475366 3.475366 4.726206 5.705268 19 O 4.913203 3.604830 3.604831 4.913203 5.937973 6 7 8 9 10 6 C 0.000000 7 H 2.164877 0.000000 8 H 3.414444 4.995076 0.000000 9 H 2.157577 4.312357 2.486776 0.000000 10 H 1.089441 2.486776 4.312357 2.484920 0.000000 11 C 3.816290 2.803694 4.618291 5.370179 4.705198 12 H 4.231810 2.935965 5.294826 5.902802 5.018413 13 H 4.180340 2.809981 5.361174 5.897784 4.940994 14 C 4.281035 4.618291 2.803694 4.705198 5.370179 15 H 4.830447 5.294826 2.935965 5.018413 5.902802 16 S 4.962784 4.473563 4.473563 5.986683 5.986683 17 H 4.827015 5.361175 2.809980 4.940994 5.897784 18 O 5.705268 5.160817 5.160817 6.691467 6.691468 19 O 5.937973 5.333173 5.333173 6.942615 6.942614 11 12 13 14 15 11 C 0.000000 12 H 1.109918 0.000000 13 H 1.109709 1.750224 0.000000 14 C 2.696238 3.422263 3.533242 0.000000 15 H 3.422263 3.886885 4.391425 1.109918 0.000000 16 S 1.779802 2.428848 2.428728 1.779802 2.428848 17 H 3.533242 4.391425 4.173350 1.109709 1.750224 18 O 2.638763 3.458451 2.717977 2.638763 3.458451 19 O 2.641050 2.703924 3.374437 2.641050 2.703924 16 17 18 19 16 S 0.000000 17 H 2.428728 0.000000 18 O 1.446198 2.717977 0.000000 19 O 1.446651 3.374437 2.490955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259996 0.6771731 0.6012934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0284532092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101415920182 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012442 -0.000019105 -0.000032966 2 6 -0.000027254 0.000011665 0.000121334 3 6 -0.000027254 -0.000011587 0.000121341 4 6 -0.000012444 0.000019086 -0.000032979 5 6 0.000009617 -0.000008627 -0.000197014 6 6 0.000009617 0.000008505 -0.000197003 7 1 -0.000000939 -0.000001716 -0.000002882 8 1 -0.000000940 0.000001714 -0.000002887 9 1 0.000011370 0.000003243 -0.000027321 10 1 0.000011372 -0.000003261 -0.000027315 11 6 -0.000016809 0.000013864 0.000252887 12 1 -0.000006969 0.000000133 0.000052947 13 1 -0.000004858 -0.000031267 0.000013355 14 6 -0.000016809 -0.000013704 0.000252893 15 1 -0.000006967 -0.000000108 0.000052948 16 16 0.000066979 -0.000000001 0.000037116 17 1 -0.000004857 0.000031277 0.000013343 18 8 0.000378355 -0.000000066 -0.000198705 19 8 -0.000348767 -0.000000045 -0.000199092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378355 RMS 0.000102671 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044300477 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.03608 # 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 -1.945249 1.409122 -0.172797 2 6 0 -0.741728 0.709681 -0.117520 3 6 0 -0.741784 -0.709695 -0.117082 4 6 0 -1.945359 -1.409077 -0.171927 5 6 0 -3.152931 -0.697815 -0.224156 6 6 0 -3.152876 0.697922 -0.224587 7 1 0 -1.950643 2.497528 -0.172997 8 1 0 -1.950838 -2.497482 -0.171453 9 1 0 -4.095682 -1.242389 -0.263376 10 1 0 -4.095585 1.242545 -0.264144 11 6 0 0.603007 1.348385 -0.040848 12 1 0 0.820098 1.952130 -0.946574 13 1 0 0.662037 2.079576 0.791881 14 6 0 0.602902 -1.348457 -0.040015 15 1 0 0.819946 -1.952779 -0.945366 16 16 0 1.746746 -0.000018 0.162037 17 1 0 0.661874 -2.079137 0.793167 18 8 0 2.251755 0.000381 1.517242 19 8 0 2.689899 -0.000394 -0.934893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393103 0.000000 3 C 2.437380 1.419376 0.000000 4 C 2.818200 2.437380 1.393103 0.000000 5 C 2.429057 2.793978 2.413553 1.402445 0.000000 6 C 1.402445 2.413553 2.793978 2.429057 1.395737 7 H 1.088419 2.158923 3.427936 3.906609 3.414429 8 H 3.906609 3.427936 2.158923 1.088419 2.164857 9 H 3.415125 3.883408 3.399088 2.158713 1.089440 10 H 2.158713 3.399088 3.883408 3.415125 2.157590 11 C 2.552392 1.490683 2.459668 3.756987 4.281075 12 H 2.922453 2.161091 3.195754 4.421034 4.830016 13 H 2.859729 2.161985 3.252223 4.460732 4.827029 14 C 3.756987 2.459668 1.490683 2.552392 3.816218 15 H 4.421035 3.195755 2.161091 2.922453 4.228336 16 S 3.965932 2.602754 2.602754 3.965932 4.964162 17 H 4.460732 3.252223 2.161985 2.859729 4.182790 18 O 4.738737 3.483748 3.483748 4.738737 5.721064 19 O 4.904296 3.598384 3.598384 4.904296 5.927073 6 7 8 9 10 6 C 0.000000 7 H 2.164857 0.000000 8 H 3.414429 4.995010 0.000000 9 H 2.157590 4.312347 2.486778 0.000000 10 H 1.089440 2.486778 4.312347 2.484935 0.000000 11 C 3.816218 2.803412 4.618428 5.370224 4.705086 12 H 4.228336 2.927949 5.298863 5.902255 5.013299 13 H 4.182790 2.816339 5.357666 5.897873 4.944773 14 C 4.281075 4.618428 2.803412 4.705086 5.370224 15 H 4.830016 5.298863 2.927949 5.013299 5.902255 16 S 4.964161 4.474446 4.474446 5.988191 5.988191 17 H 4.827028 5.357665 2.816340 4.944773 5.897873 18 O 5.721064 5.172311 5.172311 6.708580 6.708580 19 O 5.927073 5.324915 5.324915 6.930916 6.930916 11 12 13 14 15 11 C 0.000000 12 H 1.109943 0.000000 13 H 1.109758 1.750271 0.000000 14 C 2.696843 3.429709 3.528024 0.000000 15 H 3.429709 3.904910 4.393501 1.109943 0.000000 16 S 1.779745 2.428699 2.428581 1.779745 2.428699 17 H 3.528024 4.393500 4.158713 1.109758 1.750271 18 O 2.638775 3.453890 2.715953 2.638775 3.453890 19 O 2.640765 2.703450 3.379385 2.640765 2.703450 16 17 18 19 16 S 0.000000 17 H 2.428581 0.000000 18 O 1.446242 2.715953 0.000000 19 O 1.446649 3.379386 2.490972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5263118 0.6768763 0.6010053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0112066863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000096 0.000000 0.000441 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101465956729 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009655 -0.000018910 -0.000029086 2 6 -0.000024894 0.000011859 0.000106717 3 6 -0.000024896 -0.000011793 0.000106728 4 6 -0.000009651 0.000018893 -0.000029095 5 6 0.000012644 -0.000008527 -0.000173303 6 6 0.000012645 0.000008418 -0.000173323 7 1 -0.000000724 -0.000001700 -0.000002547 8 1 -0.000000722 0.000001699 -0.000002544 9 1 0.000011622 0.000003236 -0.000023929 10 1 0.000011620 -0.000003251 -0.000023930 11 6 -0.000013437 0.000012422 0.000223444 12 1 -0.000006652 -0.000002099 0.000049513 13 1 -0.000004307 -0.000029966 0.000009103 14 6 -0.000013440 -0.000012285 0.000223455 15 1 -0.000006653 0.000002138 0.000049512 16 16 0.000061113 0.000000017 0.000032992 17 1 -0.000004302 0.000029971 0.000009077 18 8 0.000327102 -0.000000080 -0.000187987 19 8 -0.000317413 -0.000000042 -0.000164797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327102 RMS 0.000090948 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 23 Maximum DWI gradient std dev = 0.050196269 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.28049 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945654 1.409090 -0.174436 2 6 0 -0.742466 0.709659 -0.111479 3 6 0 -0.742522 -0.709670 -0.111041 4 6 0 -1.945764 -1.409046 -0.173565 5 6 0 -3.152957 -0.697825 -0.233929 6 6 0 -3.152902 0.697926 -0.234361 7 1 0 -1.951022 2.497498 -0.174720 8 1 0 -1.951217 -2.497453 -0.173176 9 1 0 -4.095413 -1.242401 -0.279660 10 1 0 -4.095317 1.242547 -0.280429 11 6 0 0.601712 1.348656 -0.028304 12 1 0 0.818614 1.961075 -0.928258 13 1 0 0.659570 2.072135 0.811273 14 6 0 0.601607 -1.348720 -0.027471 15 1 0 0.818461 -1.961712 -0.927046 16 16 0 1.747121 -0.000018 0.162576 17 1 0 0.659409 -2.071685 0.812553 18 8 0 2.266575 0.000379 1.512356 19 8 0 2.678539 -0.000396 -0.944329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393136 0.000000 3 C 2.437353 1.419329 0.000000 4 C 2.818137 2.437353 1.393136 0.000000 5 C 2.429035 2.794006 2.413595 1.402425 0.000000 6 C 1.402425 2.413595 2.794006 2.429035 1.395751 7 H 1.088421 2.158929 3.427894 3.906548 3.414416 8 H 3.906548 3.427894 2.158929 1.088421 2.164840 9 H 3.415105 3.883436 3.399135 2.158708 1.089440 10 H 2.158708 3.399135 3.883436 3.415105 2.157602 11 C 2.552269 1.490654 2.459779 3.757080 4.281110 12 H 2.917895 2.161051 3.199667 4.423694 4.829619 13 H 2.863292 2.161832 3.248840 4.458284 4.827058 14 C 3.757080 2.459779 1.490654 2.552269 3.816155 15 H 4.423693 3.199667 2.161051 2.917895 4.224924 16 S 3.966831 2.603227 2.603227 3.966831 4.965371 17 H 4.458284 3.248840 2.161832 2.863292 4.185301 18 O 4.751063 3.492026 3.492026 4.751063 5.736577 19 O 4.895155 3.591809 3.591809 4.895155 5.915861 6 7 8 9 10 6 C 0.000000 7 H 2.164840 0.000000 8 H 3.414416 4.994951 0.000000 9 H 2.157602 4.312339 2.486780 0.000000 10 H 1.089440 2.486780 4.312339 2.484948 0.000000 11 C 3.816155 2.803164 4.618548 5.370264 4.704987 12 H 4.224924 2.920009 5.302885 5.901746 5.008261 13 H 4.185301 2.822819 5.354109 5.897979 4.948634 14 C 4.281110 4.618548 2.803164 4.704987 5.370264 15 H 4.829618 5.302884 2.920009 5.008261 5.901746 16 S 4.965371 4.475222 4.475222 5.989516 5.989516 17 H 4.827058 5.354110 2.822819 4.948634 5.897979 18 O 5.736578 5.183623 5.183623 6.725379 6.725379 19 O 5.915861 5.316446 5.316447 6.918872 6.918872 11 12 13 14 15 11 C 0.000000 12 H 1.109964 0.000000 13 H 1.109802 1.750313 0.000000 14 C 2.697376 3.437041 3.522655 0.000000 15 H 3.437041 3.922787 4.395329 1.109964 0.000000 16 S 1.779696 2.428565 2.428455 1.779696 2.428565 17 H 3.522655 4.395329 4.143820 1.109802 1.750313 18 O 2.638797 3.449277 2.714066 2.638797 3.449277 19 O 2.640502 2.703136 3.384340 2.640502 2.703136 16 17 18 19 16 S 0.000000 17 H 2.428455 0.000000 18 O 1.446284 2.714066 0.000000 19 O 1.446643 3.384340 2.490987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265844 0.6766157 0.6007522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9960565368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000089 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101509741793 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007266 -0.000018738 -0.000025222 2 6 -0.000022653 0.000012011 0.000092298 3 6 -0.000022652 -0.000011951 0.000092301 4 6 -0.000007267 0.000018723 -0.000025239 5 6 0.000015071 -0.000008464 -0.000149901 6 6 0.000015071 0.000008372 -0.000149892 7 1 -0.000000534 -0.000001687 -0.000002203 8 1 -0.000000536 0.000001686 -0.000002207 9 1 0.000011803 0.000003227 -0.000020590 10 1 0.000011804 -0.000003241 -0.000020586 11 6 -0.000010148 0.000011143 0.000194154 12 1 -0.000006348 -0.000004303 0.000046038 13 1 -0.000003756 -0.000028606 0.000004890 14 6 -0.000010147 -0.000011021 0.000194160 15 1 -0.000006346 0.000004325 0.000046036 16 16 0.000056023 -0.000000005 0.000029039 17 1 -0.000003756 0.000028611 0.000004878 18 8 0.000276896 -0.000000054 -0.000176457 19 8 -0.000285259 -0.000000027 -0.000131496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285259 RMS 0.000079417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057726119 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.52490 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945981 1.409063 -0.176073 2 6 0 -0.743181 0.709641 -0.105444 3 6 0 -0.743237 -0.709648 -0.105006 4 6 0 -1.946091 -1.409020 -0.175202 5 6 0 -3.152851 -0.697834 -0.243689 6 6 0 -3.152797 0.697929 -0.244120 7 1 0 -1.951326 2.497472 -0.176441 8 1 0 -1.951521 -2.497429 -0.174898 9 1 0 -4.094969 -1.242411 -0.295920 10 1 0 -4.094872 1.242548 -0.296688 11 6 0 0.600430 1.348890 -0.015744 12 1 0 0.817153 1.969941 -0.909826 13 1 0 0.657126 2.064570 0.830622 14 6 0 0.600324 -1.348946 -0.014910 15 1 0 0.817000 -1.970567 -0.908608 16 16 0 1.747437 -0.000018 0.163110 17 1 0 0.656965 -2.064107 0.831899 18 8 0 2.281279 0.000377 1.507308 19 8 0 2.667007 -0.000399 -0.953646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393164 0.000000 3 C 2.437331 1.419289 0.000000 4 C 2.818082 2.437330 1.393164 0.000000 5 C 2.429016 2.794030 2.413631 1.402407 0.000000 6 C 1.402407 2.413631 2.794030 2.429016 1.395763 7 H 1.088423 2.158934 3.427857 3.906495 3.414405 8 H 3.906495 3.427857 2.158934 1.088423 2.164825 9 H 3.415088 3.883461 3.399175 2.158705 1.089439 10 H 2.158705 3.399175 3.883461 3.415088 2.157612 11 C 2.552163 1.490629 2.459875 3.757161 4.281139 12 H 2.913398 2.161025 3.203552 4.426349 4.829254 13 H 2.866931 2.161692 3.245412 4.455810 4.827105 14 C 3.757161 2.459875 1.490629 2.552163 3.816100 15 H 4.426349 3.203553 2.161025 2.913398 4.221574 16 S 3.967606 2.603636 2.603636 3.967606 4.966413 17 H 4.455810 3.245412 2.161692 2.866931 4.187874 18 O 4.763182 3.500198 3.500199 4.763182 5.751806 19 O 4.885782 3.585106 3.585106 4.885782 5.904338 6 7 8 9 10 6 C 0.000000 7 H 2.164825 0.000000 8 H 3.414405 4.994901 0.000000 9 H 2.157612 4.312332 2.486782 0.000000 10 H 1.089439 2.486782 4.312332 2.484959 0.000000 11 C 3.816100 2.802949 4.618652 5.370299 4.704901 12 H 4.221573 2.912150 5.306888 5.901273 5.003302 13 H 4.187874 2.829417 5.350508 5.898104 4.952578 14 C 4.281139 4.618652 2.802949 4.704901 5.370299 15 H 4.829254 5.306889 2.912150 5.003302 5.901274 16 S 4.966413 4.475891 4.475891 5.990656 5.990656 17 H 4.827105 5.350508 2.829418 4.952578 5.898103 18 O 5.751805 5.194752 5.194752 6.741862 6.741861 19 O 5.904338 5.307769 5.307768 6.906484 6.906484 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109842 1.750350 0.000000 14 C 2.697836 3.444256 3.517135 0.000000 15 H 3.444256 3.940508 4.396909 1.109980 0.000000 16 S 1.779654 2.428447 2.428348 1.779654 2.428447 17 H 3.517135 4.396909 4.128677 1.109842 1.750350 18 O 2.638831 3.444617 2.712318 2.638831 3.444617 19 O 2.640262 2.702983 3.389297 2.640262 2.702983 16 17 18 19 16 S 0.000000 17 H 2.428348 0.000000 18 O 1.446325 2.712318 0.000000 19 O 1.446634 3.389297 2.491000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268181 0.6763913 0.6005344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9830031870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101547330823 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005253 -0.000018590 -0.000021387 2 6 -0.000020536 0.000012132 0.000078034 3 6 -0.000020537 -0.000012086 0.000078043 4 6 -0.000005248 0.000018577 -0.000021389 5 6 0.000016893 -0.000008413 -0.000126729 6 6 0.000016894 0.000008332 -0.000126748 7 1 -0.000000378 -0.000001675 -0.000001867 8 1 -0.000000376 0.000001674 -0.000001867 9 1 0.000011923 0.000003221 -0.000017283 10 1 0.000011921 -0.000003232 -0.000017283 11 6 -0.000006932 0.000010020 0.000164994 12 1 -0.000006052 -0.000006440 0.000042522 13 1 -0.000003220 -0.000027191 0.000000743 14 6 -0.000006935 -0.000009918 0.000165002 15 1 -0.000006053 0.000006475 0.000042517 16 16 0.000051667 0.000000018 0.000025158 17 1 -0.000003217 0.000027190 0.000000719 18 8 0.000227723 -0.000000070 -0.000164018 19 8 -0.000252285 -0.000000025 -0.000099162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252285 RMS 0.000068093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 27 Maximum DWI gradient std dev = 0.067653319 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 20.76930 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 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 -1.846255 1.414276 -0.077932 2 6 0 -0.697400 0.732457 -0.667491 3 6 0 -0.697528 -0.732922 -0.667120 4 6 0 -1.846553 -1.414238 -0.077300 5 6 0 -2.896091 -0.724936 0.426657 6 6 0 -2.895934 0.725419 0.426344 7 1 0 -1.828115 2.504152 -0.078512 8 1 0 -1.828653 -2.504118 -0.077420 9 1 0 -3.763774 -1.230997 0.848775 10 1 0 -3.763496 1.231850 0.848265 11 6 0 0.429735 1.421250 -1.023460 12 1 0 1.142402 1.088743 -1.772683 13 1 0 0.544667 2.475133 -0.797866 14 6 0 0.429490 -1.422102 -1.022660 15 1 0 1.142359 -1.090100 -1.771899 16 16 0 1.775350 0.000025 0.358864 17 1 0 0.544220 -2.475883 -0.796502 18 8 0 1.376568 0.000760 1.723714 19 8 0 3.084620 -0.000135 -0.201485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460248 0.000000 3 C 2.505429 1.465380 0.000000 4 C 2.828513 2.505429 1.460252 0.000000 5 C 2.435774 2.855766 2.455624 1.353011 0.000000 6 C 1.353013 2.455621 2.855768 2.435772 1.450355 7 H 1.090027 2.182731 3.478985 3.918433 3.438426 8 H 3.918433 3.478984 2.182733 1.090027 2.135182 9 H 3.396047 3.944219 3.456570 2.137037 1.089567 10 H 2.137038 3.456567 3.944221 3.396045 2.181550 11 C 2.464590 1.368058 2.457267 3.757219 4.215457 12 H 3.451119 2.175606 2.815330 4.251246 4.943274 13 H 2.712975 2.143980 3.442639 4.622159 4.855792 14 C 3.757201 2.457265 1.368045 2.464577 3.694056 15 H 4.251263 2.815341 2.175615 3.451134 4.612599 16 S 3.912406 2.775672 2.775785 3.912616 4.727846 17 H 4.622126 3.442631 2.143966 2.712957 4.049404 18 O 3.953548 3.248782 3.249038 3.954033 4.523782 19 O 5.131214 3.880403 3.880520 5.131430 6.057128 6 7 8 9 10 6 C 0.000000 7 H 2.135183 0.000000 8 H 3.438426 5.008269 0.000000 9 H 2.181550 4.307897 2.494668 0.000000 10 H 1.089566 2.494667 4.307896 2.462848 0.000000 11 C 3.694075 2.676470 4.626426 5.303320 4.595913 12 H 4.612579 3.701023 4.960820 6.026923 5.563963 13 H 4.049435 2.479599 5.562790 5.916882 4.776586 14 C 4.215436 4.626409 2.676462 4.595895 5.303296 15 H 4.943298 4.960839 3.701030 5.563985 6.026950 16 S 4.727753 4.409865 4.410206 5.695378 5.695237 17 H 4.855754 5.562754 2.479597 4.776556 5.916837 18 O 4.523557 4.448031 4.448813 5.357784 5.357448 19 O 6.057031 5.515573 5.515938 7.036943 7.036793 11 12 13 14 15 11 C 0.000000 12 H 1.086182 0.000000 13 H 1.083868 1.797117 0.000000 14 C 2.843352 2.715717 3.905411 0.000000 15 H 2.715671 2.178843 3.743910 1.086171 0.000000 16 S 2.396118 2.475768 2.996459 2.396329 2.475723 17 H 3.905415 3.743970 4.951016 1.083866 1.797099 18 O 3.234385 3.669241 3.629455 3.234820 3.669351 19 O 3.121601 2.725166 3.596385 3.121864 2.725179 16 17 18 19 16 S 0.000000 17 H 2.996777 0.000000 18 O 1.421915 3.630158 0.000000 19 O 1.424141 3.596805 2.573681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9906473 0.6993095 0.6531813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4293390059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= 0.014249 -0.000013 -0.026967 Rot= 0.999997 -0.000009 -0.002415 -0.000001 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.378342887092E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.29D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048776 0.000134822 0.000046590 2 6 -0.000261771 0.000062141 -0.000100631 3 6 -0.000266001 -0.000059019 -0.000098709 4 6 0.000049368 -0.000135374 0.000047038 5 6 -0.000082213 0.000068138 0.000124506 6 6 -0.000080942 -0.000067959 0.000124667 7 1 -0.000013899 0.000010278 0.000026329 8 1 -0.000013862 -0.000010079 0.000026647 9 1 0.000000671 0.000009907 0.000014503 10 1 0.000000459 -0.000009703 0.000014535 11 6 -0.001326426 0.001554372 -0.002326541 12 1 -0.000104228 0.000115942 0.000209776 13 1 -0.000267977 0.000153046 -0.000387373 14 6 -0.001321010 -0.001558168 -0.002322401 15 1 -0.000104331 -0.000114924 0.000205418 16 16 0.003828720 0.000004879 0.004217074 17 1 -0.000268026 -0.000154475 -0.000387049 18 8 -0.000239888 -0.000002032 0.000975670 19 8 0.000422581 -0.000001794 -0.000410047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217074 RMS 0.000971954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013763 at pt 15 Maximum DWI gradient std dev = 0.097087839 at pt 12 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.24429 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847236 1.414794 -0.076941 2 6 0 -0.696106 0.734570 -0.669018 3 6 0 -0.696233 -0.735035 -0.668637 4 6 0 -1.847530 -1.414755 -0.076300 5 6 0 -2.895923 -0.725689 0.427115 6 6 0 -2.895764 0.726172 0.426802 7 1 0 -1.828966 2.504764 -0.077100 8 1 0 -1.829496 -2.504728 -0.075989 9 1 0 -3.763989 -1.230659 0.849780 10 1 0 -3.763708 1.231515 0.849273 11 6 0 0.418323 1.429521 -1.036569 12 1 0 1.147495 1.088110 -1.764921 13 1 0 0.528049 2.485995 -0.821391 14 6 0 0.418090 -1.430373 -1.035755 15 1 0 1.147419 -1.089461 -1.764177 16 16 0 1.783820 0.000035 0.368184 17 1 0 0.527625 -2.486749 -0.820003 18 8 0 1.375635 0.000747 1.728276 19 8 0 3.086596 -0.000145 -0.203233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462313 0.000000 3 C 2.509318 1.469605 0.000000 4 C 2.829549 2.509320 1.462316 0.000000 5 C 2.436285 2.858856 2.457519 1.351801 0.000000 6 C 1.351802 2.457517 2.858855 2.436283 1.451861 7 H 1.090123 2.183420 3.482714 3.919562 3.439252 8 H 3.919562 3.482715 2.183421 1.090122 2.134329 9 H 3.395759 3.947249 3.458665 2.136429 1.089577 10 H 2.136429 3.458662 3.947249 3.395757 2.182181 11 C 2.460459 1.363819 2.462298 3.761131 4.215629 12 H 3.453175 2.173674 2.815143 4.252758 4.944100 13 H 2.709918 2.142257 3.449237 4.627568 4.857702 14 C 3.761117 2.462296 1.363813 2.460454 3.690427 15 H 4.252765 2.815145 2.173677 3.453181 4.613318 16 S 3.922275 2.786639 2.786752 3.922486 4.736047 17 H 4.627541 3.449233 2.142251 2.709912 4.046890 18 O 3.955406 3.252326 3.252569 3.955873 4.524040 19 O 5.134267 3.881442 3.881553 5.134474 6.059231 6 7 8 9 10 6 C 0.000000 7 H 2.134330 0.000000 8 H 3.439250 5.009492 0.000000 9 H 2.182181 4.307761 2.494507 0.000000 10 H 1.089578 2.494505 4.307760 2.462174 0.000000 11 C 3.690437 2.669651 4.631815 5.303452 4.591840 12 H 4.613307 3.703373 4.962202 6.027937 5.565473 13 H 4.046908 2.471809 5.569646 5.918439 4.773261 14 C 4.215613 4.631801 2.669650 4.591831 5.303434 15 H 4.944111 4.962211 3.703374 5.565485 6.027952 16 S 4.735949 4.418615 4.418957 5.703045 5.702899 17 H 4.857672 5.569616 2.471820 4.773246 5.918404 18 O 4.523818 4.449601 4.450353 5.357597 5.357265 19 O 6.059134 5.518444 5.518793 7.039425 7.039277 11 12 13 14 15 11 C 0.000000 12 H 1.085703 0.000000 13 H 1.083734 1.796677 0.000000 14 C 2.859893 2.721483 3.923771 0.000000 15 H 2.721444 2.177571 3.749180 1.085697 0.000000 16 S 2.425148 2.477691 3.028538 2.425351 2.477695 17 H 3.923776 3.749230 4.972744 1.083733 1.796670 18 O 3.256104 3.665629 3.660009 3.256511 3.665769 19 O 3.139757 2.717219 3.620660 3.139994 2.717271 16 17 18 19 16 S 0.000000 17 H 3.028846 0.000000 18 O 1.420023 3.660667 0.000000 19 O 1.422583 3.621040 2.580332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9751889 0.6972746 0.6517103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1197691824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000264 0.000000 -0.000284 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.320460491565E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.62D-04 Max=5.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.80D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-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 -0.000142861 0.000160114 0.000198521 2 6 0.000068074 0.000366309 -0.000337844 3 6 0.000068413 -0.000366530 -0.000337039 4 6 -0.000142456 -0.000159950 0.000199476 5 6 -0.000020370 -0.000089194 0.000160364 6 6 -0.000020494 0.000089361 0.000160124 7 1 -0.000020752 0.000013966 0.000034979 8 1 -0.000020701 -0.000013941 0.000035098 9 1 -0.000002679 0.000010635 0.000023915 10 1 -0.000002677 -0.000010619 0.000023933 11 6 -0.002743376 0.002259772 -0.003639863 12 1 -0.000005558 0.000076811 0.000243704 13 1 -0.000401159 0.000211888 -0.000579677 14 6 -0.002742811 -0.002260616 -0.003636696 15 1 -0.000005087 -0.000076427 0.000243390 16 16 0.006166255 0.000002719 0.006757146 17 1 -0.000401049 -0.000212169 -0.000579408 18 8 -0.000327715 -0.000000952 0.001635805 19 8 0.000697004 -0.000001179 -0.000605928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757146 RMS 0.001572917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003137 at pt 14 Maximum DWI gradient std dev = 0.032448202 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.48862 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848156 1.415250 -0.076043 2 6 0 -0.695116 0.736408 -0.670526 3 6 0 -0.695243 -0.736875 -0.670143 4 6 0 -1.848449 -1.415209 -0.075400 5 6 0 -2.895813 -0.726326 0.427645 6 6 0 -2.895654 0.726810 0.427331 7 1 0 -1.829767 2.505298 -0.075647 8 1 0 -1.830296 -2.505261 -0.074533 9 1 0 -3.764131 -1.230340 0.850945 10 1 0 -3.763851 1.231196 0.850437 11 6 0 0.407145 1.437441 -1.049788 12 1 0 1.151646 1.088317 -1.758151 13 1 0 0.510693 2.496618 -0.845891 14 6 0 0.406916 -1.438296 -1.048964 15 1 0 1.151570 -1.089665 -1.757403 16 16 0 1.792381 0.000038 0.377595 17 1 0 0.510271 -2.497381 -0.844495 18 8 0 1.374799 0.000746 1.732961 19 8 0 3.088601 -0.000148 -0.204881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464150 0.000000 3 C 2.512728 1.473283 0.000000 4 C 2.830459 2.512730 1.464152 0.000000 5 C 2.436725 2.861579 2.459219 1.350772 0.000000 6 C 1.350773 2.459217 2.861578 2.436724 1.453135 7 H 1.090203 2.184098 3.486008 3.920551 3.439934 8 H 3.920551 3.486009 2.184098 1.090203 2.133570 9 H 3.395499 3.949914 3.460533 2.135914 1.089582 10 H 2.135914 3.460531 3.949914 3.395497 2.182690 11 C 2.456635 1.360245 2.467192 3.764937 4.215948 12 H 3.454733 2.171934 2.815330 4.254394 4.944952 13 H 2.706694 2.140811 3.455524 4.632667 4.859377 14 C 3.764923 2.467190 1.360239 2.456630 3.687179 15 H 4.254400 2.815332 2.171938 3.454740 4.613866 16 S 3.932191 2.797936 2.798048 3.932401 4.744394 17 H 4.632643 3.455520 2.140805 2.706689 4.044303 18 O 3.957368 3.256148 3.256389 3.957832 4.524446 19 O 5.137268 3.882764 3.882874 5.137473 6.061405 6 7 8 9 10 6 C 0.000000 7 H 2.133570 0.000000 8 H 3.439932 5.010558 0.000000 9 H 2.182690 4.307589 2.494324 0.000000 10 H 1.089583 2.494322 4.307588 2.461537 0.000000 11 C 3.687188 2.663277 4.637042 5.303714 4.588093 12 H 4.613855 3.705061 4.963904 6.028964 5.566619 13 H 4.044319 2.463961 5.576201 5.919763 4.769753 14 C 4.215933 4.637028 2.663277 4.588085 5.303697 15 H 4.944964 4.963913 3.705062 5.566631 6.028979 16 S 4.744296 4.427382 4.427723 5.710755 5.710608 17 H 4.859349 5.576173 2.463972 4.769740 5.919730 18 O 4.524225 4.451190 4.451936 5.357436 5.357105 19 O 6.061309 5.521259 5.521605 7.041880 7.041732 11 12 13 14 15 11 C 0.000000 12 H 1.085332 0.000000 13 H 1.083584 1.796204 0.000000 14 C 2.875736 2.727882 3.941517 0.000000 15 H 2.727847 2.177982 3.755397 1.085329 0.000000 16 S 2.454063 2.481190 3.061463 2.454260 2.481191 17 H 3.941523 3.755444 4.994000 1.083583 1.796199 18 O 3.277825 3.663396 3.691414 3.278223 3.663532 19 O 3.157647 2.710941 3.645593 3.157876 2.710989 16 17 18 19 16 S 0.000000 17 H 3.061767 0.000000 18 O 1.418236 3.692063 0.000000 19 O 1.421078 3.645966 2.586958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9599481 0.6951715 0.6502407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8081236461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000297 0.000000 -0.000323 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.240917703195E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.36D-04 Max=4.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.87D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.32D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205359 0.000148620 0.000220687 2 6 0.000080509 0.000410039 -0.000426590 3 6 0.000080648 -0.000410231 -0.000425832 4 6 -0.000205043 -0.000148418 0.000221375 5 6 -0.000026792 -0.000103144 0.000214640 6 6 -0.000026904 0.000103323 0.000214367 7 1 -0.000022860 0.000013060 0.000042909 8 1 -0.000022816 -0.000013030 0.000043014 9 1 -0.000000799 0.000010561 0.000035999 10 1 -0.000000811 -0.000010540 0.000035984 11 6 -0.003384307 0.002592557 -0.004484477 12 1 -0.000008255 0.000089391 0.000219470 13 1 -0.000511596 0.000252311 -0.000736288 14 6 -0.003383181 -0.002593897 -0.004481403 15 1 -0.000008268 -0.000089287 0.000219583 16 16 0.007622775 0.000002468 0.008403510 17 1 -0.000511512 -0.000252567 -0.000736085 18 8 -0.000332452 -0.000000304 0.002119838 19 8 0.000867024 -0.000000909 -0.000700699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008403510 RMS 0.001937732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002264 at pt 67 Maximum DWI gradient std dev = 0.016612913 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 0.73297 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849019 1.415590 -0.075291 2 6 0 -0.694474 0.737920 -0.671984 3 6 0 -0.694600 -0.738387 -0.671599 4 6 0 -1.849312 -1.415550 -0.074647 5 6 0 -2.895785 -0.726818 0.428272 6 6 0 -2.895627 0.727302 0.427957 7 1 0 -1.830505 2.505700 -0.074174 8 1 0 -1.831033 -2.505662 -0.073057 9 1 0 -3.764164 -1.230069 0.852349 10 1 0 -3.763884 1.230926 0.851840 11 6 0 0.396294 1.444849 -1.063214 12 1 0 1.154335 1.089294 -1.753164 13 1 0 0.492516 2.506893 -0.871735 14 6 0 0.396067 -1.445708 -1.062381 15 1 0 1.154259 -1.090640 -1.752413 16 16 0 1.801013 0.000041 0.387156 17 1 0 0.492096 -2.507666 -0.870331 18 8 0 1.374152 0.000746 1.737900 19 8 0 3.090612 -0.000149 -0.206412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465693 0.000000 3 C 2.515528 1.476306 0.000000 4 C 2.831140 2.515530 1.465694 0.000000 5 C 2.437049 2.863877 2.460704 1.349958 0.000000 6 C 1.349958 2.460703 2.863876 2.437047 1.454120 7 H 1.090268 2.184718 3.488738 3.921295 3.440414 8 H 3.921295 3.488740 2.184719 1.090267 2.132913 9 H 3.395262 3.952159 3.462136 2.135505 1.089580 10 H 2.135505 3.462134 3.952159 3.395261 2.183063 11 C 2.453218 1.357418 2.471827 3.768539 4.216450 12 H 3.455700 2.170371 2.815806 4.256002 4.945746 13 H 2.703341 2.139653 3.461378 4.637355 4.860812 14 C 3.768526 2.471825 1.357413 2.453214 3.684447 15 H 4.256008 2.815807 2.170374 3.455706 4.614175 16 S 3.942128 2.809572 2.809684 3.942338 4.752886 17 H 4.637332 3.461375 2.139648 2.703336 4.041724 18 O 3.959581 3.260395 3.260634 3.960043 4.525134 19 O 5.140181 3.884376 3.884484 5.140385 6.063647 6 7 8 9 10 6 C 0.000000 7 H 2.132913 0.000000 8 H 3.440412 5.011363 0.000000 9 H 2.183063 4.307371 2.494095 0.000000 10 H 1.089580 2.494094 4.307371 2.460994 0.000000 11 C 3.684455 2.657487 4.641975 5.304146 4.584787 12 H 4.614165 3.706007 4.965772 6.029906 5.567314 13 H 4.041739 2.456122 5.582336 5.920867 4.766104 14 C 4.216436 4.641962 2.657488 4.584781 5.304132 15 H 4.945756 4.965780 3.706007 5.567325 6.029920 16 S 4.752789 4.436111 4.436452 5.718459 5.718312 17 H 4.860786 5.582310 2.456131 4.766092 5.920837 18 O 4.524914 4.452891 4.453634 5.357369 5.357039 19 O 6.063552 5.523963 5.524306 7.044261 7.044115 11 12 13 14 15 11 C 0.000000 12 H 1.084932 0.000000 13 H 1.083449 1.795692 0.000000 14 C 2.890557 2.734664 3.958372 0.000000 15 H 2.734632 2.179935 3.762412 1.084929 0.000000 16 S 2.482797 2.487094 3.095364 2.482987 2.487093 17 H 3.958378 3.762457 5.014560 1.083448 1.795687 18 O 3.299679 3.663439 3.724010 3.300069 3.663572 19 O 3.175134 2.707120 3.671242 3.175357 2.707167 16 17 18 19 16 S 0.000000 17 H 3.095663 0.000000 18 O 1.416587 3.724650 0.000000 19 O 1.419643 3.671609 2.593565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449179 0.6929793 0.6487869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4934357552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000341 0.000000 -0.000385 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149352039904E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.05D-08 Max=7.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239794 0.000115551 0.000212040 2 6 0.000050610 0.000397728 -0.000486065 3 6 0.000050710 -0.000397963 -0.000485412 4 6 -0.000239559 -0.000115354 0.000212565 5 6 -0.000038735 -0.000096789 0.000262258 6 6 -0.000038849 0.000096989 0.000261975 7 1 -0.000022583 0.000010200 0.000046179 8 1 -0.000022550 -0.000010170 0.000046261 9 1 0.000001714 0.000009332 0.000046284 10 1 0.000001696 -0.000009308 0.000046258 11 6 -0.003690031 0.002620486 -0.004941547 12 1 -0.000020406 0.000096143 0.000168131 13 1 -0.000575535 0.000255023 -0.000830513 14 6 -0.003689002 -0.002622197 -0.004938500 15 1 -0.000020400 -0.000096074 0.000168252 16 16 0.008373683 0.000002247 0.009302957 17 1 -0.000575461 -0.000255335 -0.000830304 18 8 -0.000256059 0.000000165 0.002436482 19 8 0.000950551 -0.000000674 -0.000697301 ------------------------------------------------------------------- Cartesian Forces: Max 0.009302957 RMS 0.002124515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.011225178 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 0.97734 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849849 1.415823 -0.074657 2 6 0 -0.694136 0.739163 -0.673459 3 6 0 -0.694262 -0.739631 -0.673072 4 6 0 -1.850140 -1.415782 -0.074011 5 6 0 -2.895822 -0.727201 0.429001 6 6 0 -2.895664 0.727686 0.428685 7 1 0 -1.831187 2.505982 -0.072711 8 1 0 -1.831713 -2.505943 -0.071591 9 1 0 -3.764098 -1.229845 0.853983 10 1 0 -3.763819 1.230703 0.853474 11 6 0 0.385692 1.451676 -1.076845 12 1 0 1.155761 1.090722 -1.749847 13 1 0 0.473820 2.516590 -0.898585 14 6 0 0.385469 -1.452540 -1.076004 15 1 0 1.155685 -1.092068 -1.749092 16 16 0 1.809687 0.000043 0.396847 17 1 0 0.473402 -2.517374 -0.897173 18 8 0 1.373756 0.000746 1.743087 19 8 0 3.092621 -0.000151 -0.207783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467005 0.000000 3 C 2.517829 1.478794 0.000000 4 C 2.831605 2.517831 1.467007 0.000000 5 C 2.437270 2.865845 2.462029 1.349301 0.000000 6 C 1.349302 2.462028 2.865844 2.437269 1.454888 7 H 1.090320 2.185276 3.490993 3.921810 3.440732 8 H 3.921809 3.490995 2.185276 1.090320 2.132333 9 H 3.395038 3.954079 3.463539 2.135177 1.089571 10 H 2.135177 3.463538 3.954079 3.395037 2.183343 11 C 2.450165 1.355147 2.476118 3.771861 4.217039 12 H 3.456247 2.168945 2.816420 4.257514 4.946468 13 H 2.699997 2.138703 3.466735 4.641580 4.862012 14 C 3.771850 2.476116 1.355143 2.450161 3.682123 15 H 4.257521 2.816421 2.168947 3.456251 4.614318 16 S 3.952082 2.821521 2.821631 3.952291 4.761484 17 H 4.641559 3.466732 2.138698 2.699991 4.039199 18 O 3.962104 3.265139 3.265376 3.962563 4.526150 19 O 5.143025 3.886253 3.886361 5.143228 6.065933 6 7 8 9 10 6 C 0.000000 7 H 2.132333 0.000000 8 H 3.440731 5.011925 0.000000 9 H 2.183343 4.307124 2.493838 0.000000 10 H 1.089571 2.493837 4.307123 2.460548 0.000000 11 C 3.682130 2.652244 4.646522 5.304660 4.581856 12 H 4.614308 3.706427 4.967649 6.030753 5.567687 13 H 4.039214 2.448517 5.587955 5.921759 4.762437 14 C 4.217027 4.646510 2.652244 4.581850 5.304646 15 H 4.946478 4.967657 3.706426 5.567697 6.030766 16 S 4.761387 4.444792 4.445131 5.726140 5.725994 17 H 4.861988 5.587931 2.448525 4.762425 5.921731 18 O 4.525930 4.454771 4.455512 5.357463 5.357134 19 O 6.065838 5.526556 5.526898 7.046566 7.046420 11 12 13 14 15 11 C 0.000000 12 H 1.084539 0.000000 13 H 1.083321 1.795214 0.000000 14 C 2.904217 2.741459 3.974076 0.000000 15 H 2.741430 2.182790 3.769711 1.084537 0.000000 16 S 2.511327 2.495094 3.129807 2.511511 2.495091 17 H 3.974083 3.769751 5.033965 1.083321 1.795208 18 O 3.321669 3.665537 3.757364 3.322052 3.665667 19 O 3.192261 2.705438 3.697203 3.192478 2.705483 16 17 18 19 16 S 0.000000 17 H 3.130101 0.000000 18 O 1.415061 3.757997 0.000000 19 O 1.418272 3.697564 2.600075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9301358 0.6907027 0.6473553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1777027644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000375 0.000000 -0.000439 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525149102259E-03 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.63D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.71D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254095 0.000076280 0.000186555 2 6 -0.000014504 0.000351307 -0.000532234 3 6 -0.000014437 -0.000351601 -0.000531681 4 6 -0.000253931 -0.000076103 0.000186947 5 6 -0.000052142 -0.000079260 0.000304544 6 6 -0.000052250 0.000079487 0.000304272 7 1 -0.000021114 0.000006709 0.000046317 8 1 -0.000021092 -0.000006678 0.000046382 9 1 0.000004486 0.000007652 0.000054801 10 1 0.000004470 -0.000007623 0.000054769 11 6 -0.003761236 0.002455857 -0.005135188 12 1 -0.000041712 0.000097404 0.000109138 13 1 -0.000601395 0.000235106 -0.000875273 14 6 -0.003760282 -0.002457805 -0.005132343 15 1 -0.000041712 -0.000097382 0.000109265 16 16 0.008628092 0.000002065 0.009673775 17 1 -0.000601322 -0.000235443 -0.000875076 18 8 -0.000121975 0.000000499 0.002629785 19 8 0.000976151 -0.000000470 -0.000624755 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673775 RMS 0.002188568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001125 at pt 45 Maximum DWI gradient std dev = 0.008647793 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.22172 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850662 1.415958 -0.074124 2 6 0 -0.694096 0.740181 -0.675016 3 6 0 -0.694222 -0.740650 -0.674627 4 6 0 -1.850953 -1.415916 -0.073477 5 6 0 -2.895910 -0.727500 0.429841 6 6 0 -2.895752 0.727986 0.429525 7 1 0 -1.831818 2.506155 -0.071278 8 1 0 -1.832344 -2.506115 -0.070156 9 1 0 -3.763937 -1.229668 0.855855 10 1 0 -3.763659 1.230528 0.855345 11 6 0 0.375297 1.457859 -1.090691 12 1 0 1.156024 1.092330 -1.748152 13 1 0 0.454884 2.525529 -0.926171 14 6 0 0.375076 -1.458728 -1.089844 15 1 0 1.155948 -1.093677 -1.747393 16 16 0 1.818378 0.000045 0.406657 17 1 0 0.454468 -2.526325 -0.924752 18 8 0 1.373676 0.000748 1.748535 19 8 0 3.094628 -0.000151 -0.208949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468125 0.000000 3 C 2.519706 1.480832 0.000000 4 C 2.831875 2.519707 1.468126 0.000000 5 C 2.437404 2.867539 2.463220 1.348770 0.000000 6 C 1.348770 2.463219 2.867538 2.437402 1.455486 7 H 1.090363 2.185766 3.492835 3.922119 3.440921 8 H 3.922118 3.492836 2.185766 1.090363 2.131817 9 H 3.394823 3.955730 3.464775 2.134913 1.089556 10 H 2.134913 3.464774 3.955730 3.394822 2.183555 11 C 2.447459 1.353310 2.480004 3.774850 4.217653 12 H 3.456482 2.167619 2.817034 4.258843 4.947080 13 H 2.696789 2.137920 3.471548 4.645316 4.863001 14 C 3.774840 2.480002 1.353306 2.447456 3.680147 15 H 4.258850 2.817036 2.167622 3.456485 4.614324 16 S 3.962047 2.833786 2.833895 3.962256 4.770154 17 H 4.645297 3.471545 2.137916 2.696783 4.036796 18 O 3.965005 3.270481 3.270717 3.965464 4.527545 19 O 5.145817 3.888411 3.888518 5.146020 6.068248 6 7 8 9 10 6 C 0.000000 7 H 2.131817 0.000000 8 H 3.440920 5.012271 0.000000 9 H 2.183555 4.306859 2.493565 0.000000 10 H 1.089557 2.493564 4.306858 2.460196 0.000000 11 C 3.680153 2.647543 4.650619 5.305196 4.579267 12 H 4.614316 3.706482 4.969388 6.031463 5.567816 13 H 4.036809 2.441356 5.592997 5.922464 4.758879 14 C 4.217642 4.650608 2.647543 4.579262 5.305184 15 H 4.947090 4.969396 3.706480 5.567824 6.031476 16 S 4.770057 4.453419 4.453758 5.733779 5.733633 17 H 4.862980 5.592975 2.441362 4.758867 5.922438 18 O 4.527326 4.456902 4.457641 5.357786 5.357458 19 O 6.068153 5.529050 5.529391 7.048790 7.048644 11 12 13 14 15 11 C 0.000000 12 H 1.084159 0.000000 13 H 1.083200 1.794801 0.000000 14 C 2.916587 2.747935 3.988416 0.000000 15 H 2.747909 2.186007 3.776844 1.084157 0.000000 16 S 2.539637 2.504995 3.164430 2.539814 2.504990 17 H 3.988423 3.776881 5.051854 1.083200 1.794796 18 O 3.343821 3.669571 3.791142 3.344199 3.669699 19 O 3.209053 2.705707 3.723133 3.209265 2.705751 16 17 18 19 16 S 0.000000 17 H 3.164719 0.000000 18 O 1.413647 3.791768 0.000000 19 O 1.416963 3.723489 2.606419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9156181 0.6883417 0.6459497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8620453246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000401 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449901951697E-03 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258358 0.000039898 0.000155283 2 6 -0.000096661 0.000294801 -0.000578481 3 6 -0.000096610 -0.000295122 -0.000578021 4 6 -0.000258265 -0.000039754 0.000155590 5 6 -0.000062117 -0.000060210 0.000341395 6 6 -0.000062196 0.000060457 0.000341152 7 1 -0.000019170 0.000003427 0.000044331 8 1 -0.000019160 -0.000003405 0.000044382 9 1 0.000007243 0.000005905 0.000061717 10 1 0.000007226 -0.000005870 0.000061684 11 6 -0.003684517 0.002176114 -0.005143344 12 1 -0.000064455 0.000090745 0.000050344 13 1 -0.000596617 0.000201218 -0.000880215 14 6 -0.003683668 -0.002178222 -0.005140820 15 1 -0.000064445 -0.000090747 0.000050454 16 16 0.008532990 0.000001858 0.009668940 17 1 -0.000596539 -0.000201579 -0.000880024 18 8 0.000051229 0.000000755 0.002730901 19 8 0.000964090 -0.000000268 -0.000505268 ------------------------------------------------------------------- Cartesian Forces: Max 0.009668940 RMS 0.002168885 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= -0.0002008050 Current lowest Hessian eigenvalue = 0.0000555365 Pt 91 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000788 at pt 45 Maximum DWI gradient std dev = 0.007346114 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.46609 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851476 1.416012 -0.073680 2 6 0 -0.694366 0.741010 -0.676723 3 6 0 -0.694492 -0.741480 -0.676334 4 6 0 -1.851767 -1.415970 -0.073033 5 6 0 -2.896033 -0.727733 0.430805 6 6 0 -2.895875 0.728219 0.430488 7 1 0 -1.832408 2.506237 -0.069887 8 1 0 -1.832934 -2.506197 -0.068764 9 1 0 -3.763677 -1.229534 0.857985 10 1 0 -3.763399 1.230395 0.857473 11 6 0 0.365076 1.463342 -1.104761 12 1 0 1.155205 1.093866 -1.748035 13 1 0 0.435981 2.533564 -0.954225 14 6 0 0.364857 -1.464217 -1.103907 15 1 0 1.155129 -1.095214 -1.747273 16 16 0 1.827064 0.000047 0.416575 17 1 0 0.435567 -2.534371 -0.952799 18 8 0 1.373981 0.000749 1.754260 19 8 0 3.096636 -0.000152 -0.209866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469078 0.000000 3 C 2.521225 1.482491 0.000000 4 C 2.831982 2.521226 1.469079 0.000000 5 C 2.437467 2.869000 2.464290 1.348337 0.000000 6 C 1.348338 2.464289 2.868999 2.437466 1.455952 7 H 1.090398 2.186187 3.494324 3.922256 3.441010 8 H 3.922256 3.494325 2.186187 1.090398 2.131357 9 H 3.394617 3.957151 3.465865 2.134701 1.089538 10 H 2.134701 3.465864 3.957151 3.394616 2.183720 11 C 2.445091 1.351813 2.483440 3.777472 4.218246 12 H 3.456497 2.166363 2.817520 4.259904 4.947534 13 H 2.693834 2.137274 3.475789 4.648560 4.863814 14 C 3.777462 2.483439 1.351810 2.445088 3.678472 15 H 4.259911 2.817522 2.166365 3.456499 4.614215 16 S 3.972022 2.846390 2.846499 3.972230 4.778861 17 H 4.648542 3.475787 2.137271 2.693828 4.034584 18 O 3.968363 3.276542 3.276778 3.968821 4.529375 19 O 5.148580 3.890884 3.890992 5.148782 6.070578 6 7 8 9 10 6 C 0.000000 7 H 2.131358 0.000000 8 H 3.441009 5.012434 0.000000 9 H 2.183720 4.306592 2.493291 0.000000 10 H 1.089538 2.493290 4.306591 2.459929 0.000000 11 C 3.678478 2.643394 4.654221 5.305709 4.577000 12 H 4.614207 3.706319 4.970852 6.031991 5.567762 13 H 4.034596 2.434829 5.597428 5.923018 4.755554 14 C 4.218237 4.654211 2.643393 4.576995 5.305699 15 H 4.947543 4.970860 3.706317 5.567770 6.032004 16 S 4.778764 4.461992 4.462330 5.741349 5.741203 17 H 4.863794 5.597408 2.434833 4.755543 5.922994 18 O 4.529157 4.459362 4.460101 5.358399 5.358071 19 O 6.070484 5.531461 5.531802 7.050928 7.050783 11 12 13 14 15 11 C 0.000000 12 H 1.083798 0.000000 13 H 1.083080 1.794477 0.000000 14 C 2.927560 2.753786 4.001215 0.000000 15 H 2.753764 2.189080 3.783402 1.083795 0.000000 16 S 2.567704 2.516618 3.198892 2.567875 2.516610 17 H 4.001222 3.783435 5.067935 1.083080 1.794472 18 O 3.366166 3.675437 3.825034 3.366538 3.675563 19 O 3.225535 2.707766 3.748716 3.225743 2.707809 16 17 18 19 16 S 0.000000 17 H 3.199175 0.000000 18 O 1.412334 3.825654 0.000000 19 O 1.415712 3.749067 2.612534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9013692 0.6858949 0.6445722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5471367313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000420 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140068519045E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.00D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.01D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.11D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257998 0.000011409 0.000122902 2 6 -0.000187270 0.000239463 -0.000630151 3 6 -0.000187241 -0.000239847 -0.000629768 4 6 -0.000257961 -0.000011296 0.000123137 5 6 -0.000066546 -0.000043417 0.000373366 6 6 -0.000066602 0.000043687 0.000373148 7 1 -0.000017152 0.000000813 0.000041039 8 1 -0.000017150 -0.000000790 0.000041080 9 1 0.000009940 0.000004339 0.000067425 10 1 0.000009928 -0.000004301 0.000067392 11 6 -0.003514139 0.001836704 -0.005021572 12 1 -0.000085255 0.000076910 -0.000003811 13 1 -0.000568681 0.000160740 -0.000854762 14 6 -0.003513377 -0.001838879 -0.005019412 15 1 -0.000085248 -0.000076945 -0.000003716 16 16 0.008196527 0.000001653 0.009400685 17 1 -0.000568601 -0.000161099 -0.000854595 18 8 0.000247627 0.000000940 0.002764487 19 8 0.000929199 -0.000000084 -0.000356875 ------------------------------------------------------------------- Cartesian Forces: Max 0.009400685 RMS 0.002093188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000546 at pt 45 Maximum DWI gradient std dev = 0.006557717 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.71046 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852307 1.416004 -0.073319 2 6 0 -0.694973 0.741681 -0.678655 3 6 0 -0.695099 -0.742152 -0.678265 4 6 0 -1.852598 -1.415961 -0.072671 5 6 0 -2.896177 -0.727914 0.431908 6 6 0 -2.896020 0.728401 0.431590 7 1 0 -1.832968 2.506248 -0.068549 8 1 0 -1.833494 -2.506207 -0.067425 9 1 0 -3.763307 -1.229437 0.860402 10 1 0 -3.763030 1.230298 0.859890 11 6 0 0.355013 1.468082 -1.119056 12 1 0 1.153364 1.095103 -1.749459 13 1 0 0.417379 2.540584 -0.982488 14 6 0 0.354796 -1.468963 -1.118196 15 1 0 1.153288 -1.096453 -1.748694 16 16 0 1.835715 0.000049 0.426586 17 1 0 0.416968 -2.541403 -0.981055 18 8 0 1.374742 0.000752 1.760283 19 8 0 3.098652 -0.000152 -0.210487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469886 0.000000 3 C 2.522445 1.483833 0.000000 4 C 2.831965 2.522446 1.469887 0.000000 5 C 2.437479 2.870255 2.465245 1.347986 0.000000 6 C 1.347986 2.465244 2.870254 2.437478 1.456316 7 H 1.090426 2.186541 3.495512 3.922261 3.441029 8 H 3.922261 3.495513 2.186540 1.090426 2.130952 9 H 3.394424 3.958368 3.466821 2.134532 1.089517 10 H 2.134532 3.466820 3.958368 3.394423 2.183849 11 C 2.443059 1.350585 2.486396 3.779705 4.218782 12 H 3.456368 2.165150 2.817761 4.260618 4.947781 13 H 2.691235 2.136748 3.479442 4.651324 4.864489 14 C 3.779697 2.486395 1.350583 2.443056 3.677065 15 H 4.260625 2.817764 2.165152 3.456370 4.614003 16 S 3.982002 2.859363 2.859471 3.982210 4.787564 17 H 4.651308 3.479440 2.136745 2.691229 4.032634 18 O 3.972264 3.283462 3.283697 3.972722 4.531698 19 O 5.151341 3.893725 3.893832 5.151543 6.072915 6 7 8 9 10 6 C 0.000000 7 H 2.130952 0.000000 8 H 3.441028 5.012456 0.000000 9 H 2.183849 4.306333 2.493028 0.000000 10 H 1.089517 2.493027 4.306332 2.459735 0.000000 11 C 3.677070 2.639813 4.657302 5.306168 4.575045 12 H 4.613995 3.706072 4.971920 6.032290 5.567576 13 H 4.032646 2.429100 5.601238 5.923465 4.752580 14 C 4.218774 4.657293 2.639812 4.575041 5.306159 15 H 4.947791 4.971929 3.706068 5.567583 6.032302 16 S 4.787467 4.470507 4.470846 5.748816 5.748670 17 H 4.864471 5.601220 2.429102 4.752570 5.923444 18 O 4.531480 4.462236 4.462974 5.359357 5.359029 19 O 6.072820 5.533811 5.534153 7.052974 7.052829 11 12 13 14 15 11 C 0.000000 12 H 1.083460 0.000000 13 H 1.082960 1.794250 0.000000 14 C 2.937045 2.758738 4.012331 0.000000 15 H 2.758719 2.191556 3.789021 1.083458 0.000000 16 S 2.595498 2.529806 3.232876 2.595663 2.529796 17 H 4.012338 3.789050 5.081988 1.082959 1.794246 18 O 3.388731 3.683056 3.858767 3.389100 3.683182 19 O 3.241723 2.711488 3.773665 3.241927 2.711531 16 17 18 19 16 S 0.000000 17 H 3.233153 0.000000 18 O 1.411115 3.859381 0.000000 19 O 1.414522 3.774012 2.618359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8873858 0.6833607 0.6432234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2333148519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000432 0.000000 -0.000559 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.230712051149E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.39D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.63D-07 Max=8.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.71D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256098 -0.000007335 0.000090745 2 6 -0.000280743 0.000190318 -0.000687952 3 6 -0.000280726 -0.000190749 -0.000687640 4 6 -0.000256115 0.000007412 0.000090940 5 6 -0.000064675 -0.000030110 0.000401177 6 6 -0.000064703 0.000030398 0.000400988 7 1 -0.000015330 -0.000000981 0.000036958 8 1 -0.000015337 0.000000998 0.000036991 9 1 0.000012654 0.000003093 0.000072314 10 1 0.000012646 -0.000003050 0.000072285 11 6 -0.003286482 0.001477458 -0.004809643 12 1 -0.000102440 0.000057829 -0.000051035 13 1 -0.000524612 0.000119243 -0.000807422 14 6 -0.003285812 -0.001479650 -0.004807865 15 1 -0.000102430 -0.000057884 -0.000050963 16 16 0.007698705 0.000001438 0.008951898 17 1 -0.000524532 -0.000119596 -0.000807280 18 8 0.000453894 0.000001079 0.002749450 19 8 0.000882136 0.000000090 -0.000193946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008951898 RMS 0.001981455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 45 Maximum DWI gradient std dev = 0.006049230 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 1.95482 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853172 1.415956 -0.073042 2 6 0 -0.695949 0.742219 -0.680887 3 6 0 -0.696075 -0.742692 -0.680496 4 6 0 -1.853463 -1.415913 -0.072393 5 6 0 -2.896324 -0.728057 0.433170 6 6 0 -2.896167 0.728545 0.432851 7 1 0 -1.833510 2.506211 -0.067278 8 1 0 -1.834036 -2.506169 -0.066152 9 1 0 -3.762810 -1.229367 0.863154 10 1 0 -3.762533 1.230231 0.862640 11 6 0 0.345103 1.472042 -1.133565 12 1 0 1.150552 1.095845 -1.752390 13 1 0 0.399327 2.546517 -1.010707 14 6 0 0.344888 -1.472930 -1.132700 15 1 0 1.150477 -1.097198 -1.751623 16 16 0 1.844300 0.000050 0.436670 17 1 0 0.398918 -2.547349 -1.009269 18 8 0 1.376036 0.000754 1.766629 19 8 0 3.100686 -0.000151 -0.210766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470565 0.000000 3 C 2.523417 1.484911 0.000000 4 C 2.831869 2.523418 1.470565 0.000000 5 C 2.437459 2.871321 2.466082 1.347701 0.000000 6 C 1.347702 2.466081 2.871320 2.437458 1.456602 7 H 1.090447 2.186830 3.496450 3.922178 3.441004 8 H 3.922178 3.496451 2.186830 1.090447 2.130601 9 H 3.394247 3.959400 3.467646 2.134398 1.089494 10 H 2.134398 3.467645 3.959401 3.394247 2.183953 11 C 2.441366 1.349573 2.488849 3.781542 4.219235 12 H 3.456160 2.163963 2.817660 4.260918 4.947777 13 H 2.689077 2.136329 3.482504 4.653638 4.865072 14 C 3.781535 2.488848 1.349571 2.441363 3.675900 15 H 4.260926 2.817663 2.163965 3.456161 4.613696 16 S 3.991979 2.872737 2.872844 3.992186 4.796214 17 H 4.653624 3.482503 2.136326 2.689071 4.031014 18 O 3.976804 3.291386 3.291621 3.977262 4.534571 19 O 5.154129 3.896995 3.897103 5.154331 6.075248 6 7 8 9 10 6 C 0.000000 7 H 2.130602 0.000000 8 H 3.441003 5.012380 0.000000 9 H 2.183953 4.306094 2.492790 0.000000 10 H 1.089494 2.492790 4.306093 2.459598 0.000000 11 C 3.675905 2.636822 4.659847 5.306548 4.573399 12 H 4.613689 3.705855 4.972491 6.032314 5.567302 13 H 4.031025 2.424303 5.604438 5.923854 4.750065 14 C 4.219227 4.659840 2.636820 4.573395 5.306540 15 H 4.947787 4.972500 3.705851 5.567308 6.032327 16 S 4.796118 4.478961 4.479299 5.756131 5.755985 17 H 4.865056 5.604422 2.424304 4.750055 5.923835 18 O 4.534353 4.465614 4.466353 5.360709 5.360382 19 O 6.075153 5.536130 5.536472 7.054918 7.054773 11 12 13 14 15 11 C 0.000000 12 H 1.083152 0.000000 13 H 1.082835 1.794124 0.000000 14 C 2.944972 2.762555 4.021666 0.000000 15 H 2.762538 2.193043 3.793395 1.083150 0.000000 16 S 2.622973 2.544412 3.266089 2.623133 2.544400 17 H 4.021672 3.793421 5.093866 1.082834 1.794120 18 O 3.411543 3.692364 3.892102 3.411908 3.692489 19 O 3.257630 2.716769 3.797732 3.257831 2.716813 16 17 18 19 16 S 0.000000 17 H 3.266360 0.000000 18 O 1.409986 3.892710 0.000000 19 O 1.413393 3.798075 2.623835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736602 0.6807381 0.6419033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9206898808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.315712441744E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.81D-07 Max=8.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.41D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 -0.000254436 -0.000016697 0.000058446 2 6 -0.000372373 0.000149016 -0.000749684 3 6 -0.000372370 -0.000149500 -0.000749432 4 6 -0.000254496 0.000016739 0.000058612 5 6 -0.000056533 -0.000020364 0.000425542 6 6 -0.000056533 0.000020666 0.000425380 7 1 -0.000013878 -0.000001967 0.000032308 8 1 -0.000013892 0.000001980 0.000032337 9 1 0.000015477 0.000002206 0.000076692 10 1 0.000015474 -0.000002160 0.000076666 11 6 -0.003027038 0.001127109 -0.004537062 12 1 -0.000115345 0.000035947 -0.000090146 13 1 -0.000470700 0.000080689 -0.000745611 14 6 -0.003026458 -0.001129267 -0.004535656 15 1 -0.000115335 -0.000036020 -0.000090098 16 16 0.007099798 0.000001214 0.008385053 17 1 -0.000470623 -0.000081026 -0.000745497 18 8 0.000659026 0.000001183 0.002699972 19 8 0.000830236 0.000000252 -0.000027822 ------------------------------------------------------------------- Cartesian Forces: Max 0.008385053 RMS 0.001848353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 45 Maximum DWI gradient std dev = 0.005675967 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 = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 2.19918 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854090 1.415889 -0.072861 2 6 0 -0.697333 0.742646 -0.683493 3 6 0 -0.697459 -0.743120 -0.683100 4 6 0 -1.854381 -1.415846 -0.072211 5 6 0 -2.896454 -0.728170 0.434613 6 6 0 -2.896296 0.728659 0.434294 7 1 0 -1.834053 2.506146 -0.066095 8 1 0 -1.834579 -2.506104 -0.064968 9 1 0 -3.762159 -1.229318 0.866296 10 1 0 -3.761882 1.230183 0.865781 11 6 0 0.335351 1.475203 -1.148263 12 1 0 1.146821 1.095936 -1.756780 13 1 0 0.382048 2.551329 -1.038637 14 6 0 0.335138 -1.476098 -1.147395 15 1 0 1.146746 -1.097293 -1.756013 16 16 0 1.852777 0.000052 0.446800 17 1 0 0.381641 -2.552174 -1.037194 18 8 0 1.377937 0.000757 1.773320 19 8 0 3.102751 -0.000151 -0.210655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471127 0.000000 3 C 2.524185 1.485766 0.000000 4 C 2.831735 2.524186 1.471127 0.000000 5 C 2.437425 2.872211 2.466797 1.347473 0.000000 6 C 1.347474 2.466796 2.872210 2.437424 1.456829 7 H 1.090462 2.187063 3.497181 3.922049 3.440960 8 H 3.922049 3.497181 2.187062 1.090462 2.130307 9 H 3.394093 3.960259 3.468344 2.134293 1.089470 10 H 2.134293 3.468343 3.960259 3.394092 2.184037 11 C 2.440012 1.348735 2.490789 3.782985 4.219587 12 H 3.455925 2.162790 2.817141 4.260755 4.947488 13 H 2.687426 2.136007 3.484988 4.655542 4.865610 14 C 3.782979 2.490788 1.348733 2.440009 3.674960 15 H 4.260762 2.817144 2.162792 3.455926 4.613302 16 S 4.001938 2.886532 2.886638 4.002145 4.804753 17 H 4.655530 3.484986 2.136004 2.687420 4.029778 18 O 3.982082 3.300466 3.300701 3.982541 4.538050 19 O 5.156978 3.900763 3.900871 5.157181 6.077568 6 7 8 9 10 6 C 0.000000 7 H 2.130307 0.000000 8 H 3.440959 5.012250 0.000000 9 H 2.184037 4.305884 2.492589 0.000000 10 H 1.089470 2.492589 4.305883 2.459501 0.000000 11 C 3.674964 2.634434 4.661859 5.306832 4.572059 12 H 4.613295 3.705768 4.972490 6.032032 5.566975 13 H 4.029788 2.420533 5.607058 5.924231 4.748093 14 C 4.219581 4.661852 2.634432 4.572056 5.306826 15 H 4.947497 4.972499 3.705763 5.566981 6.032045 16 S 4.804657 4.487347 4.487685 5.763232 5.763086 17 H 4.865595 5.607043 2.420532 4.748084 5.924215 18 O 4.537831 4.469597 4.470338 5.362497 5.362169 19 O 6.077474 5.538451 5.538795 7.056746 7.056600 11 12 13 14 15 11 C 0.000000 12 H 1.082875 0.000000 13 H 1.082704 1.794095 0.000000 14 C 2.951300 2.765056 4.029168 0.000000 15 H 2.765041 2.193228 3.796292 1.082874 0.000000 16 S 2.650071 2.560293 3.298270 2.650226 2.560279 17 H 4.029174 3.796315 5.103504 1.082704 1.794092 18 O 3.434621 3.703301 3.924833 3.434983 3.703425 19 O 3.273267 2.723521 3.820710 3.273466 2.723565 16 17 18 19 16 S 0.000000 17 H 3.298535 0.000000 18 O 1.408946 3.925437 0.000000 19 O 1.412331 3.821051 2.628904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8601814 0.6780279 0.6406109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6092273262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394453805660E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.20D-07 Max=7.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.15D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253965 -0.000018446 0.000024986 2 6 -0.000457687 0.000115512 -0.000811548 3 6 -0.000457703 -0.000116054 -0.000811344 4 6 -0.000254060 0.000018455 0.000025132 5 6 -0.000042639 -0.000013758 0.000446993 6 6 -0.000042618 0.000014072 0.000446852 7 1 -0.000012937 -0.000002293 0.000027114 8 1 -0.000012957 0.000002303 0.000027139 9 1 0.000018495 0.000001659 0.000080740 10 1 0.000018498 -0.000001609 0.000080717 11 6 -0.002754441 0.000806270 -0.004226291 12 1 -0.000123833 0.000013709 -0.000120662 13 1 -0.000412414 0.000047591 -0.000675707 14 6 -0.002753945 -0.000808354 -0.004225230 15 1 -0.000123825 -0.000013797 -0.000120636 16 16 0.006446163 0.000000986 0.007748241 17 1 -0.000412345 -0.000047905 -0.000675624 18 8 0.000854091 0.000001260 0.002626419 19 8 0.000778122 0.000000399 0.000132710 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748241 RMS 0.001704783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 33 Maximum DWI gradient std dev = 0.005346029 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.44353 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855078 1.415823 -0.072795 2 6 0 -0.699156 0.742980 -0.686541 3 6 0 -0.699281 -0.743457 -0.686148 4 6 0 -1.855370 -1.415780 -0.072145 5 6 0 -2.896543 -0.728262 0.436261 6 6 0 -2.896385 0.728752 0.435942 7 1 0 -1.834620 2.506074 -0.065041 8 1 0 -1.835147 -2.506031 -0.063914 9 1 0 -3.761320 -1.229280 0.869893 10 1 0 -3.761042 1.230147 0.869377 11 6 0 0.325770 1.477567 -1.163109 12 1 0 1.142229 1.095272 -1.762559 13 1 0 0.365725 2.555033 -1.066048 14 6 0 0.325558 -1.478470 -1.162237 15 1 0 1.142155 -1.096634 -1.761791 16 16 0 1.861100 0.000053 0.456939 17 1 0 0.365321 -2.555891 -1.064601 18 8 0 1.380522 0.000761 1.780380 19 8 0 3.104858 -0.000149 -0.210111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471584 0.000000 3 C 2.524789 1.486437 0.000000 4 C 2.831604 2.524790 1.471584 0.000000 5 C 2.437394 2.872934 2.467385 1.347293 0.000000 6 C 1.347293 2.467384 2.872934 2.437393 1.457014 7 H 1.090470 2.187244 3.497744 3.921915 3.440917 8 H 3.921915 3.497745 2.187244 1.090469 2.130070 9 H 3.393964 3.960953 3.468914 2.134212 1.089447 10 H 2.134212 3.468914 3.960953 3.393963 2.184105 11 C 2.438995 1.348038 2.492222 3.784050 4.219830 12 H 3.455707 2.161625 2.816158 4.260104 4.946895 13 H 2.686320 2.135774 3.486918 4.657088 4.866143 14 C 3.784045 2.492221 1.348036 2.438992 3.674227 15 H 4.260112 2.816162 2.161626 3.455707 4.612831 16 S 4.011858 2.900758 2.900863 4.012065 4.813111 17 H 4.657077 3.486917 2.135772 2.686315 4.028966 18 O 3.988204 3.310838 3.311073 3.988664 4.542181 19 O 5.159923 3.905092 3.905201 5.160127 6.079864 6 7 8 9 10 6 C 0.000000 7 H 2.130071 0.000000 8 H 3.440916 5.012105 0.000000 9 H 2.184105 4.305710 2.492434 0.000000 10 H 1.089447 2.492434 4.305709 2.459427 0.000000 11 C 3.674230 2.632653 4.663352 5.307016 4.571022 12 H 4.612824 3.705881 4.971877 6.031429 5.566628 13 H 4.028974 2.417835 5.609143 5.924643 4.746725 14 C 4.219825 4.663346 2.632650 4.571020 5.307011 15 H 4.946905 4.971886 3.705876 5.566634 6.031442 16 S 4.813014 4.495659 4.495997 5.770043 5.769898 17 H 4.866131 5.609130 2.417834 4.746717 5.924628 18 O 4.541962 4.474294 4.475037 5.364748 5.364420 19 O 6.079769 5.540816 5.541161 7.058439 7.058293 11 12 13 14 15 11 C 0.000000 12 H 1.082634 0.000000 13 H 1.082566 1.794154 0.000000 14 C 2.956037 2.766132 4.034850 0.000000 15 H 2.766119 2.191907 3.797575 1.082632 0.000000 16 S 2.676723 2.577295 3.329198 2.676873 2.577279 17 H 4.034855 3.797595 5.110924 1.082566 1.794150 18 O 3.457975 3.715799 3.956801 3.458334 3.715922 19 O 3.288645 2.731658 3.842451 3.288842 2.731702 16 17 18 19 16 S 0.000000 17 H 3.329457 0.000000 18 O 1.407997 3.957400 0.000000 19 O 1.411343 3.842790 2.633513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8469364 0.6752338 0.6393451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2988120973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.466755730122E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.66D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254982 -0.000015049 -0.000010630 2 6 -0.000532541 0.000089052 -0.000868975 3 6 -0.000532563 -0.000089629 -0.000868821 4 6 -0.000255114 0.000015021 -0.000010487 5 6 -0.000023917 -0.000009636 0.000465817 6 6 -0.000023870 0.000009952 0.000465696 7 1 -0.000012617 -0.000002147 0.000021283 8 1 -0.000012640 0.000002150 0.000021307 9 1 0.000021733 0.000001393 0.000084486 10 1 0.000021737 -0.000001340 0.000084466 11 6 -0.002482587 0.000528886 -0.003895205 12 1 -0.000128164 -0.000006667 -0.000142600 13 1 -0.000354260 0.000021203 -0.000602889 14 6 -0.002482189 -0.000530878 -0.003894458 15 1 -0.000128154 0.000006573 -0.000142597 16 16 0.005773723 0.000000747 0.007079169 17 1 -0.000354198 -0.000021495 -0.000602827 18 8 0.001031974 0.000001324 0.002536431 19 8 0.000728630 0.000000539 0.000280835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007079169 RMS 0.001558858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 33 Maximum DWI gradient std dev = 0.005009311 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.68788 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856158 1.415774 -0.072877 2 6 0 -0.701440 0.743238 -0.690088 3 6 0 -0.701566 -0.743717 -0.689695 4 6 0 -1.856450 -1.415732 -0.072226 5 6 0 -2.896564 -0.728338 0.438141 6 6 0 -2.896406 0.728830 0.437821 7 1 0 -1.835245 2.506010 -0.064177 8 1 0 -1.835774 -2.505967 -0.063048 9 1 0 -3.760252 -1.229246 0.874011 10 1 0 -3.759974 1.230116 0.873494 11 6 0 0.316372 1.479169 -1.178045 12 1 0 1.136855 1.093818 -1.769621 13 1 0 0.350485 2.557685 -1.092730 14 6 0 0.316163 -1.480079 -1.177171 15 1 0 1.136781 -1.095185 -1.768854 16 16 0 1.869217 0.000054 0.467043 17 1 0 0.350082 -2.558555 -1.091279 18 8 0 1.383856 0.000765 1.787825 19 8 0 3.107022 -0.000147 -0.209095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471947 0.000000 3 C 2.525263 1.486956 0.000000 4 C 2.831506 2.525263 1.471947 0.000000 5 C 2.437377 2.873502 2.467847 1.347153 0.000000 6 C 1.347154 2.467846 2.873502 2.437376 1.457168 7 H 1.090471 2.187383 3.498175 3.921807 3.440891 8 H 3.921807 3.498176 2.187382 1.090470 2.129890 9 H 3.393863 3.961494 3.469363 2.134152 1.089425 10 H 2.134152 3.469362 3.961495 3.393862 2.184160 11 C 2.438299 1.347456 2.493172 3.784764 4.219966 12 H 3.455535 2.160469 2.814706 4.258975 4.946003 13 H 2.685764 2.135622 3.488338 4.658329 4.866708 14 C 3.784760 2.493172 1.347454 2.438296 3.673685 15 H 4.258983 2.814710 2.160470 3.455536 4.612296 16 S 4.021715 2.915399 2.915503 4.021921 4.821209 17 H 4.658319 3.488337 2.135620 2.685759 4.028590 18 O 3.995266 3.322616 3.322851 3.995727 4.547003 19 O 5.162997 3.910033 3.910142 5.163203 6.082123 6 7 8 9 10 6 C 0.000000 7 H 2.129890 0.000000 8 H 3.440890 5.011977 0.000000 9 H 2.184159 4.305576 2.492331 0.000000 10 H 1.089426 2.492331 4.305575 2.459362 0.000000 11 C 3.673688 2.631457 4.664361 5.307101 4.570278 12 H 4.612290 3.706239 4.970652 6.030513 5.566289 13 H 4.028598 2.416197 5.610753 5.925122 4.745982 14 C 4.219962 4.664356 2.631454 4.570276 5.307097 15 H 4.946013 4.970661 3.706233 5.566295 6.030525 16 S 4.821113 4.503893 4.504231 5.776480 5.776335 17 H 4.866697 5.610741 2.416194 4.745975 5.925110 18 O 4.546783 4.479819 4.480564 5.367479 5.367149 19 O 6.082028 5.543269 5.543618 7.059976 7.059829 11 12 13 14 15 11 C 0.000000 12 H 1.082427 0.000000 13 H 1.082423 1.794287 0.000000 14 C 2.959248 2.765770 4.038793 0.000000 15 H 2.765759 2.189004 3.797218 1.082426 0.000000 16 S 2.702854 2.595253 3.358707 2.703000 2.595235 17 H 4.038797 3.797235 5.116241 1.082423 1.794284 18 O 3.481607 3.729772 3.987893 3.481964 3.729896 19 O 3.303781 2.741088 3.862876 3.303977 2.741132 16 17 18 19 16 S 0.000000 17 H 3.358960 0.000000 18 O 1.407140 3.988490 0.000000 19 O 1.410434 3.863213 2.637611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8339093 0.6723625 0.6381034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9892651386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532746155477E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257369 -0.000009086 -0.000048803 2 6 -0.000593471 0.000068500 -0.000917643 3 6 -0.000593510 -0.000069120 -0.000917527 4 6 -0.000257522 0.000009027 -0.000048665 5 6 -0.000001555 -0.000007318 0.000481935 6 6 -0.000001493 0.000007636 0.000481828 7 1 -0.000012974 -0.000001723 0.000014749 8 1 -0.000013001 0.000001724 0.000014773 9 1 0.000025157 0.000001329 0.000087830 10 1 0.000025165 -0.000001275 0.000087813 11 6 -0.002221791 0.000302951 -0.003558018 12 1 -0.000128828 -0.000023469 -0.000156456 13 1 -0.000299679 0.000001765 -0.000531205 14 6 -0.002221481 -0.000304827 -0.003557535 15 1 -0.000128821 0.000023368 -0.000156469 16 16 0.005110369 0.000000515 0.006407514 17 1 -0.000299627 -0.000002030 -0.000531168 18 8 0.001187339 0.000001371 0.002435508 19 8 0.000683093 0.000000661 0.000411540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006407514 RMS 0.001416480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.004646426 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 2.93222 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857347 1.415752 -0.073145 2 6 0 -0.704192 0.743434 -0.694174 3 6 0 -0.704318 -0.743916 -0.693781 4 6 0 -1.857640 -1.415710 -0.072494 5 6 0 -2.896492 -0.728404 0.440277 6 6 0 -2.896334 0.728897 0.439956 7 1 0 -1.835972 2.505967 -0.063582 8 1 0 -1.836502 -2.505924 -0.062452 9 1 0 -3.758915 -1.229212 0.878711 10 1 0 -3.758636 1.230085 0.878193 11 6 0 0.307171 1.480074 -1.193002 12 1 0 1.130793 1.091610 -1.777827 13 1 0 0.336384 2.559387 -1.118504 14 6 0 0.306963 -1.480992 -1.192126 15 1 0 1.130718 -1.092982 -1.777061 16 16 0 1.877073 0.000054 0.477064 17 1 0 0.335984 -2.560270 -1.117051 18 8 0 1.387994 0.000770 1.795663 19 8 0 3.109254 -0.000145 -0.207579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472228 0.000000 3 C 2.525635 1.487350 0.000000 4 C 2.831462 2.525635 1.472228 0.000000 5 C 2.437382 2.873929 2.468189 1.347048 0.000000 6 C 1.347048 2.468188 2.873930 2.437381 1.457301 7 H 1.090466 2.187486 3.498504 3.921746 3.440891 8 H 3.921746 3.498504 2.187485 1.090465 2.129764 9 H 3.393792 3.961897 3.469698 2.134108 1.089406 10 H 2.134108 3.469697 3.961898 3.393791 2.184202 11 C 2.437900 1.346968 2.493685 3.785169 4.220004 12 H 3.455428 2.159328 2.812818 4.257410 4.944842 13 H 2.685727 2.135541 3.489306 4.659321 4.867325 14 C 3.785166 2.493685 1.346966 2.437897 3.673316 15 H 4.257418 2.812821 2.159329 3.455428 4.611716 16 S 4.031479 2.930416 2.930520 4.031684 4.828968 17 H 4.659312 3.489306 2.135539 2.685722 4.028636 18 O 4.003355 3.335878 3.336114 4.003818 4.552536 19 O 5.166233 3.915617 3.915727 5.166440 6.084330 6 7 8 9 10 6 C 0.000000 7 H 2.129764 0.000000 8 H 3.440890 5.011891 0.000000 9 H 2.184202 4.305483 2.492278 0.000000 10 H 1.089406 2.492278 4.305482 2.459296 0.000000 11 C 3.673318 2.630800 4.664939 5.307097 4.569806 12 H 4.611710 3.706849 4.968863 6.029315 5.565980 13 H 4.028642 2.415543 5.611956 5.925691 4.745844 14 C 4.220001 4.664935 2.630797 4.569805 5.307094 15 H 4.944852 4.968872 3.706843 5.565985 6.029328 16 S 4.828872 4.512050 4.512388 5.782454 5.782309 17 H 4.867316 5.611946 2.415539 4.745838 5.925681 18 O 4.552315 4.486286 4.487035 5.370691 5.370360 19 O 6.084233 5.545863 5.546215 7.061329 7.061181 11 12 13 14 15 11 C 0.000000 12 H 1.082255 0.000000 13 H 1.082275 1.794480 0.000000 14 C 2.961066 2.764059 4.041157 0.000000 15 H 2.764050 2.184592 3.795321 1.082254 0.000000 16 S 2.728400 2.613993 3.386701 2.728541 2.613973 17 H 4.041160 3.795336 5.119657 1.082275 1.794478 18 O 3.505515 3.745119 4.018056 3.505871 3.745243 19 O 3.318701 2.751712 3.881984 3.318897 2.751758 16 17 18 19 16 S 0.000000 17 H 3.386948 0.000000 18 O 1.406380 4.018651 0.000000 19 O 1.409612 3.882320 2.641158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210807 0.6694240 0.6368831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6803537928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000407 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.592755893081E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.57D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-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 -0.000260685 -0.000002788 -0.000089005 2 6 -0.000638221 0.000052741 -0.000954126 3 6 -0.000638276 -0.000053390 -0.000954043 4 6 -0.000260855 0.000002697 -0.000088868 5 6 0.000023063 -0.000006228 0.000494874 6 6 0.000023139 0.000006541 0.000494775 7 1 -0.000013991 -0.000001195 0.000007558 8 1 -0.000014020 0.000001192 0.000007580 9 1 0.000028677 0.000001396 0.000090574 10 1 0.000028688 -0.000001340 0.000090559 11 6 -0.001979288 0.000130867 -0.003226025 12 1 -0.000126435 -0.000035647 -0.000163137 13 1 -0.000250969 -0.000011264 -0.000463545 14 6 -0.001979065 -0.000132618 -0.003225764 15 1 -0.000126431 0.000035544 -0.000163164 16 16 0.004477255 0.000000286 0.005756245 17 1 -0.000250930 0.000011027 -0.000463527 18 8 0.001316612 0.000001410 0.002327572 19 8 0.000641734 0.000000770 0.000521469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005756245 RMS 0.001281738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 18 Maximum DWI gradient std dev = 0.004259518 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.17656 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858662 1.415761 -0.073643 2 6 0 -0.707399 0.743581 -0.698819 3 6 0 -0.707525 -0.744066 -0.698425 4 6 0 -1.858956 -1.415719 -0.072992 5 6 0 -2.896300 -0.728462 0.442687 6 6 0 -2.896141 0.728956 0.442366 7 1 0 -1.836848 2.505950 -0.063353 8 1 0 -1.837380 -2.505908 -0.062222 9 1 0 -3.757266 -1.229174 0.884039 10 1 0 -3.756986 1.230050 0.883521 11 6 0 0.298172 1.480380 -1.207902 12 1 0 1.124152 1.088756 -1.787005 13 1 0 0.323407 2.560277 -1.143234 14 6 0 0.297965 -1.481307 -1.207025 15 1 0 1.124077 -1.090133 -1.786242 16 16 0 1.884620 0.000055 0.486954 17 1 0 0.323008 -2.561173 -1.141780 18 8 0 1.392972 0.000775 1.803893 19 8 0 3.111564 -0.000142 -0.205548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472439 0.000000 3 C 2.525929 1.487646 0.000000 4 C 2.831480 2.525929 1.472439 0.000000 5 C 2.437412 2.874235 2.468423 1.346970 0.000000 6 C 1.346970 2.468422 2.874236 2.437412 1.457418 7 H 1.090456 2.187560 3.498755 3.921743 3.440920 8 H 3.921743 3.498755 2.187559 1.090455 2.129685 9 H 3.393749 3.962182 3.469933 2.134078 1.089389 10 H 2.134078 3.469933 3.962183 3.393748 2.184235 11 C 2.437756 1.346556 2.493823 3.785316 4.219962 12 H 3.455390 2.158211 2.810566 4.255487 4.943464 13 H 2.686144 2.135522 3.489894 4.660115 4.868004 14 C 3.785313 2.493823 1.346555 2.437753 3.673098 15 H 4.255495 2.810570 2.158212 3.455390 4.611113 16 S 4.041121 2.945752 2.945854 4.041326 4.836309 17 H 4.660108 3.489893 2.135520 2.686139 4.029058 18 O 4.012537 3.350654 3.350891 4.013002 4.558785 19 O 5.169655 3.921852 3.921963 5.169865 6.086467 6 7 8 9 10 6 C 0.000000 7 H 2.129685 0.000000 8 H 3.440919 5.011857 0.000000 9 H 2.184235 4.305427 2.492272 0.000000 10 H 1.089389 2.492272 4.305426 2.459223 0.000000 11 C 3.673099 2.630608 4.665154 5.307022 4.569576 12 H 4.611107 3.707686 4.966604 6.027895 5.565715 13 H 4.029064 2.415739 5.612826 5.926354 4.746246 14 C 4.219960 4.665150 2.630604 4.569575 5.307020 15 H 4.943474 4.966612 3.707680 5.565720 6.027907 16 S 4.836213 4.520141 4.520479 5.787880 5.787735 17 H 4.867996 5.612818 2.415735 4.746241 5.926345 18 O 4.558563 4.493801 4.494554 5.374370 5.374037 19 O 6.086370 5.548649 5.549005 7.062475 7.062325 11 12 13 14 15 11 C 0.000000 12 H 1.082115 0.000000 13 H 1.082126 1.794717 0.000000 14 C 2.961687 2.761192 4.042168 0.000000 15 H 2.761184 2.178889 3.792101 1.082114 0.000000 16 S 2.753310 2.633339 3.413157 2.753448 2.633316 17 H 4.042171 3.792114 5.121451 1.082126 1.794715 18 O 3.529692 3.761717 4.047293 3.530047 3.761841 19 O 3.333442 2.763424 3.899849 3.333639 2.763472 16 17 18 19 16 S 0.000000 17 H 3.413399 0.000000 18 O 1.405719 4.047887 0.000000 19 O 1.408883 3.900187 2.644128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8084280 0.6664309 0.6356801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3718025067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000392 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.647233173322E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.40D-06 Max=4.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264298 0.000002273 -0.000129767 2 6 -0.000666051 0.000040757 -0.000976385 3 6 -0.000666118 -0.000041423 -0.000976336 4 6 -0.000264479 -0.000002394 -0.000129630 5 6 0.000048465 -0.000005941 0.000503821 6 6 0.000048553 0.000006247 0.000503731 7 1 -0.000015556 -0.000000691 -0.000000061 8 1 -0.000015586 0.000000684 -0.000000039 9 1 0.000032159 0.000001531 0.000092487 10 1 0.000032171 -0.000001475 0.000092472 11 6 -0.001759453 0.000010013 -0.002907867 12 1 -0.000121721 -0.000042897 -0.000163885 13 1 -0.000209325 -0.000018894 -0.000401718 14 6 -0.001759319 -0.000011635 -0.002907780 15 1 -0.000121721 0.000042794 -0.000163923 16 16 0.003889612 0.000000066 0.005142447 17 1 -0.000209298 0.000018683 -0.000401717 18 8 0.001417959 0.000001441 0.002215363 19 8 0.000604003 0.000000864 0.000608788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142447 RMS 0.001157209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003868166 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.42090 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860117 1.415798 -0.074414 2 6 0 -0.711032 0.743689 -0.704019 3 6 0 -0.711159 -0.744177 -0.703624 4 6 0 -1.860412 -1.415757 -0.073761 5 6 0 -2.895963 -0.728513 0.445381 6 6 0 -2.895803 0.729009 0.445060 7 1 0 -1.837924 2.505961 -0.063588 8 1 0 -1.838457 -2.505919 -0.062455 9 1 0 -3.755273 -1.229131 0.890020 10 1 0 -3.754993 1.230011 0.889501 11 6 0 0.289373 1.480210 -1.222672 12 1 0 1.117050 1.085418 -1.796971 13 1 0 0.311471 2.560520 -1.166826 14 6 0 0.289166 -1.481145 -1.221795 15 1 0 1.116975 -1.086803 -1.796210 16 16 0 1.891818 0.000055 0.496672 17 1 0 0.311073 -2.561428 -1.165371 18 8 0 1.398807 0.000781 1.812503 19 8 0 3.113956 -0.000139 -0.203004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472593 0.000000 3 C 2.526164 1.487866 0.000000 4 C 2.831556 2.526164 1.472593 0.000000 5 C 2.437465 2.874443 2.468568 1.346914 0.000000 6 C 1.346914 2.468567 2.874444 2.437465 1.457522 7 H 1.090442 2.187611 3.498949 3.921796 3.440976 8 H 3.921796 3.498949 2.187610 1.090442 2.129645 9 H 3.393730 3.962371 3.470089 2.134057 1.089374 10 H 2.134057 3.470088 3.962372 3.393729 2.184260 11 C 2.437817 1.346208 2.493666 3.785261 4.219861 12 H 3.455413 2.157129 2.808055 4.253306 4.941939 13 H 2.686921 2.135551 3.490179 4.660756 4.868735 14 C 3.785259 2.493667 1.346207 2.437815 3.673006 15 H 4.253313 2.808058 2.157130 3.455412 4.610507 16 S 4.050616 2.961331 2.961432 4.050821 4.843169 17 H 4.660750 3.490178 2.135549 2.686917 4.029787 18 O 4.022849 3.366929 3.367167 4.023317 4.565735 19 O 5.173279 3.928719 3.928832 5.173492 6.088519 6 7 8 9 10 6 C 0.000000 7 H 2.129645 0.000000 8 H 3.440976 5.011880 0.000000 9 H 2.184260 4.305405 2.492304 0.000000 10 H 1.089374 2.492304 4.305404 2.459142 0.000000 11 C 3.673007 2.630785 4.665082 5.306897 4.569548 12 H 4.610501 3.708696 4.963998 6.026325 5.565504 13 H 4.029791 2.416611 5.613433 5.927097 4.747090 14 C 4.219860 4.665080 2.630782 4.569547 5.306897 15 H 4.941949 4.964006 3.708690 5.565509 6.026337 16 S 4.843074 4.528182 4.528519 5.792690 5.792545 17 H 4.868729 5.613426 2.416607 4.747085 5.927090 18 O 4.565512 4.502451 4.503209 5.378494 5.378159 19 O 6.088420 5.551674 5.552035 7.063387 7.063235 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081978 1.794983 0.000000 14 C 2.961356 2.757439 4.042100 0.000000 15 H 2.757431 2.172221 3.787865 1.082001 0.000000 16 S 2.777559 2.653127 3.438125 2.777693 2.653103 17 H 4.042103 3.787876 5.121948 1.081978 1.794981 18 O 3.554130 3.779435 4.075655 3.554486 3.779561 19 O 3.348048 2.776113 3.916612 3.348247 2.776163 16 17 18 19 16 S 0.000000 17 H 3.438363 0.000000 18 O 1.405158 4.076250 0.000000 19 O 1.408250 3.916952 2.646508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7959274 0.6633974 0.6344899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0633284460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.696678883293E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267480 0.000005298 -0.000168901 2 6 -0.000677789 0.000031673 -0.000983856 3 6 -0.000677870 -0.000032349 -0.000983834 4 6 -0.000267670 -0.000005445 -0.000168771 5 6 0.000073174 -0.000006162 0.000507824 6 6 0.000073267 0.000006456 0.000507735 7 1 -0.000017475 -0.000000294 -0.000007711 8 1 -0.000017504 0.000000284 -0.000007689 9 1 0.000035435 0.000001691 0.000093348 10 1 0.000035449 -0.000001636 0.000093334 11 6 -0.001564169 -0.000066205 -0.002609773 12 1 -0.000115390 -0.000045612 -0.000160135 13 1 -0.000174955 -0.000022336 -0.000346624 14 6 -0.001564118 0.000064709 -0.002609824 15 1 -0.000115394 0.000045510 -0.000160179 16 16 0.003357406 -0.000000144 0.004577814 17 1 -0.000174940 0.000022150 -0.000346635 18 8 0.001491105 0.000001467 0.002100872 19 8 0.000568919 0.000000945 0.000673004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577814 RMS 0.001044239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003495732 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.66525 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861719 1.415859 -0.075488 2 6 0 -0.715046 0.743767 -0.709749 3 6 0 -0.715174 -0.744259 -0.709355 4 6 0 -1.862015 -1.415819 -0.074835 5 6 0 -2.895464 -0.728560 0.448360 6 6 0 -2.895304 0.729057 0.448038 7 1 0 -1.839241 2.505997 -0.064368 8 1 0 -1.839777 -2.505956 -0.063233 9 1 0 -3.752914 -1.229086 0.896650 10 1 0 -3.752632 1.229969 0.896130 11 6 0 0.280763 1.479695 -1.237244 12 1 0 1.109599 1.081792 -1.807540 13 1 0 0.300446 2.560284 -1.189232 14 6 0 0.280556 -1.480639 -1.236368 15 1 0 1.109524 -1.083184 -1.806783 16 16 0 1.898642 0.000054 0.506187 17 1 0 0.300049 -2.561205 -1.187778 18 8 0 1.405491 0.000787 1.821473 19 8 0 3.116430 -0.000134 -0.199966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472703 0.000000 3 C 2.526354 1.488027 0.000000 4 C 2.831678 2.526354 1.472702 0.000000 5 C 2.437535 2.874575 2.468646 1.346876 0.000000 6 C 1.346876 2.468646 2.874576 2.437535 1.457617 7 H 1.090426 2.187644 3.499100 3.921896 3.441054 8 H 3.921896 3.499100 2.187643 1.090426 2.129634 9 H 3.393730 3.962487 3.470183 2.134045 1.089362 10 H 2.134045 3.470183 3.962488 3.393730 2.184278 11 C 2.438028 1.345912 2.493298 3.785062 4.219724 12 H 3.455479 2.156093 2.805401 4.250979 4.940343 13 H 2.687953 2.135617 3.490240 4.661278 4.869501 14 C 3.785061 2.493298 1.345911 2.438026 3.673014 15 H 4.250986 2.805404 2.156094 3.455479 4.609919 16 S 4.059946 2.977075 2.977176 4.060151 4.849502 17 H 4.661273 3.490239 2.135616 2.687949 4.030736 18 O 4.034297 3.384639 3.384879 4.034768 4.573358 19 O 5.177113 3.936175 3.936291 5.177329 6.090468 6 7 8 9 10 6 C 0.000000 7 H 2.129634 0.000000 8 H 3.441053 5.011953 0.000000 9 H 2.184278 4.305408 2.492361 0.000000 10 H 1.089362 2.492362 4.305407 2.459055 0.000000 11 C 3.673014 2.631227 4.664806 5.306745 4.569675 12 H 4.609914 3.709807 4.961186 6.024685 5.565347 13 H 4.030740 2.417960 5.613842 5.927896 4.748254 14 C 4.219724 4.664803 2.631223 4.569674 5.306746 15 H 4.940353 4.961194 3.709801 5.565351 6.024697 16 S 4.849406 4.536193 4.536530 5.796837 5.796693 17 H 4.869496 5.613835 2.417955 4.748250 5.927891 18 O 4.573132 4.512290 4.513053 5.383031 5.382693 19 O 6.090367 5.554976 5.555342 7.064047 7.063894 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081834 1.795264 0.000000 14 C 2.960334 2.753108 4.041247 0.000000 15 H 2.753102 2.164976 3.782966 1.081911 0.000000 16 S 2.801146 2.673214 3.461712 2.801276 2.673189 17 H 4.041249 3.782976 5.121489 1.081833 1.795262 18 O 3.578817 3.798139 4.103230 3.579175 3.798267 19 O 3.362565 2.789664 3.932448 3.362767 2.789718 16 17 18 19 16 S 0.000000 17 H 3.461945 0.000000 18 O 1.404698 4.103827 0.000000 19 O 1.407714 3.932793 2.648307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7835571 0.6603377 0.6333077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7546976803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000361 0.000000 -0.000590 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741601590977E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.28D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269529 0.000006162 -0.000203962 2 6 -0.000675522 0.000024770 -0.000977247 3 6 -0.000675614 -0.000025444 -0.000977248 4 6 -0.000269722 -0.000006331 -0.000203841 5 6 0.000095812 -0.000006721 0.000506001 6 6 0.000095907 0.000007000 0.000505913 7 1 -0.000019502 -0.000000051 -0.000014901 8 1 -0.000019532 0.000000037 -0.000014880 9 1 0.000038336 0.000001853 0.000093006 10 1 0.000038349 -0.000001799 0.000092992 11 6 -0.001393286 -0.000106856 -0.002335811 12 1 -0.000108093 -0.000044681 -0.000153328 13 1 -0.000147334 -0.000022805 -0.000298477 14 6 -0.001393315 0.000105482 -0.002335966 15 1 -0.000108102 0.000044583 -0.000153376 16 16 0.002886005 -0.000000340 0.004069240 17 1 -0.000147331 0.000022640 -0.000298499 18 8 0.001537120 0.000001489 0.001985621 19 8 0.000535353 0.000001012 0.000714762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069240 RMS 0.000943214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003167440 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 3.90960 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863470 1.415935 -0.076885 2 6 0 -0.719391 0.743824 -0.715969 3 6 0 -0.719519 -0.744321 -0.715575 4 6 0 -1.863767 -1.415896 -0.076231 5 6 0 -2.894794 -0.728602 0.451607 6 6 0 -2.894633 0.729101 0.451284 7 1 0 -1.840832 2.506053 -0.065746 8 1 0 -1.841371 -2.506013 -0.064610 9 1 0 -3.750181 -1.229039 0.903894 10 1 0 -3.749899 1.229927 0.903373 11 6 0 0.272327 1.478963 -1.251565 12 1 0 1.101903 1.078071 -1.818546 13 1 0 0.290179 2.559730 -1.210446 14 6 0 0.272119 -1.479915 -1.250690 15 1 0 1.101827 -1.079469 -1.817793 16 16 0 1.905080 0.000053 0.515478 17 1 0 0.289781 -2.560662 -1.208993 18 8 0 1.412994 0.000794 1.830775 19 8 0 3.118976 -0.000129 -0.196473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472779 0.000000 3 C 2.526510 1.488145 0.000000 4 C 2.831831 2.526510 1.472778 0.000000 5 C 2.437616 2.874656 2.468679 1.346849 0.000000 6 C 1.346849 2.468679 2.874657 2.437616 1.457703 7 H 1.090409 2.187663 3.499221 3.922030 3.441145 8 H 3.922030 3.499221 2.187662 1.090409 2.129641 9 H 3.393744 3.962554 3.470237 2.134039 1.089353 10 H 2.134039 3.470237 3.962555 3.393744 2.184292 11 C 2.438334 1.345658 2.492796 3.784774 4.219572 12 H 3.455571 2.155112 2.802719 4.248615 4.938749 13 H 2.689132 2.135709 3.490148 4.661709 4.870277 14 C 3.784773 2.492796 1.345658 2.438332 3.673095 15 H 4.248622 2.802722 2.155113 3.455570 4.609366 16 S 4.069102 2.992910 2.993010 4.069305 4.855287 17 H 4.661704 3.490148 2.135708 2.689128 4.031818 18 O 4.046851 3.403684 3.403925 4.047326 4.581611 19 O 5.181149 3.944161 3.944279 5.181369 6.092299 6 7 8 9 10 6 C 0.000000 7 H 2.129642 0.000000 8 H 3.441144 5.012066 0.000000 9 H 2.184292 4.305430 2.492433 0.000000 10 H 1.089353 2.492434 4.305429 2.458966 0.000000 11 C 3.673095 2.631829 4.664399 5.306586 4.569910 12 H 4.609361 3.710947 4.958307 6.023052 5.565239 13 H 4.031821 2.419593 5.614107 5.928720 4.749615 14 C 4.219572 4.664397 2.631825 4.569910 5.306586 15 H 4.938758 4.958314 3.710942 5.565243 6.023064 16 S 4.855191 4.544196 4.544532 5.800303 5.800159 17 H 4.870273 5.614101 2.419588 4.749612 5.928716 18 O 4.581384 4.523328 4.524098 5.387947 5.387607 19 O 6.092197 5.558574 5.558947 7.064443 7.064287 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.081696 1.795548 0.000000 14 C 2.958878 2.748507 4.039885 0.000000 15 H 2.748501 2.157540 3.777752 1.081839 0.000000 16 S 2.824093 2.693489 3.484059 2.824220 2.693463 17 H 4.039887 3.777760 5.120392 1.081696 1.795547 18 O 3.603737 3.817701 4.130120 3.604098 3.817832 19 O 3.377032 2.803965 3.947545 3.377238 2.804024 16 17 18 19 16 S 0.000000 17 H 3.484287 0.000000 18 O 1.404334 4.130721 0.000000 19 O 1.407273 3.947895 2.649549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7713006 0.6572651 0.6321289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4457831419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000348 0.000000 -0.000574 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782488840048E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269838 0.000005220 -0.000232777 2 6 -0.000662029 0.000019501 -0.000958161 3 6 -0.000662133 -0.000020165 -0.000958185 4 6 -0.000270033 -0.000005406 -0.000232665 5 6 0.000115224 -0.000007504 0.000497798 6 6 0.000115319 0.000007766 0.000497711 7 1 -0.000021392 0.000000025 -0.000021160 8 1 -0.000021422 -0.000000042 -0.000021140 9 1 0.000040700 0.000002002 0.000091403 10 1 0.000040713 -0.000001950 0.000091388 11 6 -0.001245256 -0.000121804 -0.002088166 12 1 -0.000100400 -0.000041250 -0.000144745 13 1 -0.000125501 -0.000021373 -0.000257037 14 6 -0.001245357 0.000120541 -0.002088401 15 1 -0.000100413 0.000041156 -0.000144796 16 16 0.002476941 -0.000000521 0.003619512 17 1 -0.000125508 0.000021228 -0.000257067 18 8 0.001558106 0.000001507 0.001870883 19 8 0.000502280 0.000001068 0.000735604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619512 RMS 0.000853805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002909370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 4.15395 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865363 1.416019 -0.078604 2 6 0 -0.724012 0.743865 -0.722622 3 6 0 -0.724141 -0.744366 -0.722228 4 6 0 -1.865661 -1.415981 -0.077949 5 6 0 -2.893952 -0.728639 0.455093 6 6 0 -2.893791 0.729140 0.454770 7 1 0 -1.842710 2.506123 -0.067737 8 1 0 -1.843250 -2.506085 -0.066599 9 1 0 -3.747087 -1.228993 0.911688 10 1 0 -3.746803 1.229885 0.911166 11 6 0 0.264044 1.478121 -1.265601 12 1 0 1.094041 1.074420 -1.829853 13 1 0 0.280517 2.558993 -1.230502 14 6 0 0.263835 -1.479082 -1.264728 15 1 0 1.093964 -1.075826 -1.829105 16 16 0 1.911143 0.000051 0.524545 17 1 0 0.280118 -2.559937 -1.229051 18 8 0 1.421266 0.000802 1.840373 19 8 0 3.121582 -0.000123 -0.192578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472831 0.000000 3 C 2.526639 1.488231 0.000000 4 C 2.831999 2.526638 1.472831 0.000000 5 C 2.437701 2.874704 2.468686 1.346831 0.000000 6 C 1.346831 2.468686 2.874705 2.437700 1.457779 7 H 1.090393 2.187673 3.499319 3.922184 3.441242 8 H 3.922184 3.499319 2.187672 1.090393 2.129659 9 H 3.393767 3.962591 3.470267 2.134036 1.089345 10 H 2.134036 3.470266 3.962592 3.393766 2.184302 11 C 2.438686 1.345441 2.492230 3.784440 4.219421 12 H 3.455667 2.154192 2.800107 4.246304 4.937214 13 H 2.690364 2.135816 3.489965 4.662067 4.871037 14 C 3.784439 2.492231 1.345440 2.438685 3.673223 15 H 4.246310 2.800109 2.154192 3.455666 4.608857 16 S 4.078081 3.008774 3.008873 4.078283 4.860529 17 H 4.662064 3.489965 2.135814 2.690361 4.032953 18 O 4.060448 3.423931 3.424175 4.060927 4.590446 19 O 5.185370 3.952601 3.952722 5.185594 6.094002 6 7 8 9 10 6 C 0.000000 7 H 2.129660 0.000000 8 H 3.441241 5.012207 0.000000 9 H 2.184302 4.305464 2.492509 0.000000 10 H 1.089345 2.492510 4.305463 2.458879 0.000000 11 C 3.673223 2.632504 4.663924 5.306433 4.570211 12 H 4.608853 3.712052 4.955477 6.021485 5.565171 13 H 4.032956 2.421345 5.614273 5.929537 4.751061 14 C 4.219422 4.663923 2.632500 4.570211 5.306434 15 H 4.937223 4.955484 3.712047 5.565175 6.021496 16 S 4.860435 4.552208 4.552542 5.803102 5.802958 17 H 4.871035 5.614268 2.421340 4.751058 5.929534 18 O 4.590217 4.535532 4.536308 5.393211 5.392867 19 O 6.093898 5.562468 5.562847 7.064569 7.064410 11 12 13 14 15 11 C 0.000000 12 H 1.081781 0.000000 13 H 1.081567 1.795828 0.000000 14 C 2.957203 2.743898 4.038254 0.000000 15 H 2.743893 2.150245 3.772522 1.081781 0.000000 16 S 2.846445 2.713874 3.505325 2.846569 2.713846 17 H 4.038256 3.772530 5.118930 1.081566 1.795827 18 O 3.628872 3.838006 4.156431 3.629236 3.838140 19 O 3.391476 2.818906 3.962071 3.391687 2.818970 16 17 18 19 16 S 0.000000 17 H 3.505550 0.000000 18 O 1.404060 4.157039 0.000000 19 O 1.406922 3.962428 2.650277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7591489 0.6541910 0.6309491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1365979222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000337 0.000000 -0.000557 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.819790129259E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267975 0.000003056 -0.000253862 2 6 -0.000640253 0.000015463 -0.000928690 3 6 -0.000640364 -0.000016110 -0.000928736 4 6 -0.000268170 -0.000003254 -0.000253761 5 6 0.000130566 -0.000008424 0.000483141 6 6 0.000130660 0.000008667 0.000483055 7 1 -0.000022936 -0.000000054 -0.000026132 8 1 -0.000022964 0.000000035 -0.000026113 9 1 0.000042404 0.000002133 0.000088578 10 1 0.000042415 -0.000002084 0.000088564 11 6 -0.001117753 -0.000120199 -0.001867446 12 1 -0.000092767 -0.000036434 -0.000135411 13 1 -0.000108343 -0.000018921 -0.000221796 14 6 -0.001117918 0.000119041 -0.001867738 15 1 -0.000092785 0.000036343 -0.000135463 16 16 0.002128721 -0.000000687 0.003228086 17 1 -0.000108360 0.000018794 -0.000221833 18 8 0.001556901 0.000001523 0.001757827 19 8 0.000468921 0.000001113 0.000737730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228086 RMS 0.000775203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002750641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 4.39832 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867387 1.416102 -0.080626 2 6 0 -0.728856 0.743895 -0.729645 3 6 0 -0.728986 -0.744401 -0.729251 4 6 0 -1.867687 -1.416066 -0.079971 5 6 0 -2.892948 -0.728672 0.458776 6 6 0 -2.892786 0.729175 0.458453 7 1 0 -1.844866 2.506200 -0.070311 8 1 0 -1.845410 -2.506163 -0.069171 9 1 0 -3.743658 -1.228950 0.919943 10 1 0 -3.743373 1.229847 0.919419 11 6 0 0.255893 1.477254 -1.279336 12 1 0 1.086073 1.070962 -1.841361 13 1 0 0.271322 2.558178 -1.249463 14 6 0 0.255683 -1.478224 -1.278465 15 1 0 1.085993 -1.072375 -1.840618 16 16 0 1.916854 0.000049 0.533397 17 1 0 0.270921 -2.559134 -1.248016 18 8 0 1.430242 0.000811 1.850230 19 8 0 3.124226 -0.000117 -0.188352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472868 0.000000 3 C 2.526746 1.488296 0.000000 4 C 2.832168 2.526745 1.472867 0.000000 5 C 2.437783 2.874733 2.468681 1.346818 0.000000 6 C 1.346818 2.468681 2.874734 2.437783 1.457847 7 H 1.090379 2.187674 3.499399 3.922344 3.441337 8 H 3.922344 3.499399 2.187673 1.090379 2.129681 9 H 3.393794 3.962611 3.470284 2.134035 1.089339 10 H 2.134035 3.470284 3.962612 3.393793 2.184310 11 C 2.439049 1.345253 2.491652 3.784094 4.219282 12 H 3.455753 2.153335 2.797636 4.244113 4.935779 13 H 2.691578 2.135929 3.489737 4.662369 4.871763 14 C 3.784094 2.491652 1.345253 2.439047 3.673379 15 H 4.244119 2.797638 2.153335 3.455752 4.608396 16 S 4.086894 3.024626 3.024724 4.087095 4.865264 17 H 4.662366 3.489736 2.135928 2.691575 4.034079 18 O 4.074999 3.445234 3.445480 4.075482 4.599811 19 O 5.189748 3.961413 3.961537 5.189976 6.095568 6 7 8 9 10 6 C 0.000000 7 H 2.129681 0.000000 8 H 3.441337 5.012363 0.000000 9 H 2.184310 4.305503 2.492582 0.000000 10 H 1.089339 2.492583 4.305502 2.458797 0.000000 11 C 3.673378 2.633184 4.663431 5.306296 4.570542 12 H 4.608392 3.713075 4.952784 6.020024 5.565132 13 H 4.034081 2.423089 5.614374 5.930323 4.752504 14 C 4.219283 4.663429 2.633181 4.570543 5.306297 15 H 4.935787 4.952790 3.713070 5.565136 6.020034 16 S 4.865169 4.560240 4.560572 5.805278 5.805134 17 H 4.871761 5.614370 2.423084 4.752502 5.930321 18 O 4.599580 4.548823 4.549607 5.398795 5.398448 19 O 6.095462 5.566636 5.567024 7.064430 7.064268 11 12 13 14 15 11 C 0.000000 12 H 1.081732 0.000000 13 H 1.081446 1.796099 0.000000 14 C 2.955478 2.739479 4.036536 0.000000 15 H 2.739474 2.143337 3.767502 1.081731 0.000000 16 S 2.868262 2.734324 3.525675 2.868383 2.734295 17 H 4.036537 3.767509 5.117312 1.081446 1.796098 18 O 3.654198 3.858953 4.182263 3.654568 3.859093 19 O 3.405908 2.834381 3.976165 3.406125 2.834451 16 17 18 19 16 S 0.000000 17 H 3.525896 0.000000 18 O 1.403866 4.182879 0.000000 19 O 1.406652 3.976532 2.650547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7471001 0.6511237 0.6297648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8272823198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000328 0.000000 -0.000541 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853908044417E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263699 0.000000281 -0.000266665 2 6 -0.000612860 0.000012372 -0.000891090 3 6 -0.000612979 -0.000013000 -0.000891152 4 6 -0.000263891 -0.000000485 -0.000266576 5 6 0.000141350 -0.000009371 0.000462486 6 6 0.000141444 0.000009595 0.000462405 7 1 -0.000023990 -0.000000254 -0.000029635 8 1 -0.000024018 0.000000234 -0.000029618 9 1 0.000043369 0.000002241 0.000084671 10 1 0.000043380 -0.000002194 0.000084657 11 6 -0.001008193 -0.000109473 -0.001672979 12 1 -0.000085526 -0.000031150 -0.000126056 13 1 -0.000094808 -0.000016100 -0.000192114 14 6 -0.001008415 0.000108407 -0.001673318 15 1 -0.000085548 0.000031064 -0.000126108 16 16 0.001837549 -0.000000835 0.002891898 17 1 -0.000094832 0.000015988 -0.000192156 18 8 0.001536795 0.000001536 0.001647583 19 8 0.000434873 0.000001146 0.000723768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891898 RMS 0.000706308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713901 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 4.64269 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869525 1.416182 -0.082918 2 6 0 -0.733878 0.743916 -0.736968 3 6 0 -0.734009 -0.744427 -0.736575 4 6 0 -1.869827 -1.416147 -0.082262 5 6 0 -2.891800 -0.728701 0.462606 6 6 0 -2.891637 0.729206 0.462282 7 1 0 -1.847279 2.506279 -0.073402 8 1 0 -1.847825 -2.506245 -0.072261 9 1 0 -3.739936 -1.228911 0.928551 10 1 0 -3.739651 1.229812 0.928025 11 6 0 0.247851 1.476418 -1.292772 12 1 0 1.078031 1.067771 -1.853005 13 1 0 0.262479 2.557358 -1.267424 14 6 0 0.247639 -1.477396 -1.291905 15 1 0 1.077949 -1.069193 -1.852267 16 16 0 1.922253 0.000046 0.542061 17 1 0 0.262075 -2.558324 -1.265981 18 8 0 1.439847 0.000821 1.860309 19 8 0 3.126884 -0.000110 -0.183870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472894 0.000000 3 C 2.526835 1.488344 0.000000 4 C 2.832329 2.526835 1.472894 0.000000 5 C 2.437861 2.874753 2.468673 1.346808 0.000000 6 C 1.346808 2.468672 2.874755 2.437860 1.457907 7 H 1.090366 2.187671 3.499466 3.922501 3.441428 8 H 3.922501 3.499466 2.187670 1.090366 2.129702 9 H 3.393821 3.962624 3.470298 2.134036 1.089335 10 H 2.134036 3.470298 3.962625 3.393821 2.184317 11 C 2.439397 1.345090 2.491096 3.783758 4.219160 12 H 3.455819 2.152541 2.795347 4.242080 4.934463 13 H 2.692727 2.136043 3.489495 4.662626 4.872439 14 C 3.783758 2.491096 1.345090 2.439395 3.673545 15 H 4.242085 2.795348 2.152541 3.455818 4.607980 16 S 4.095560 3.040442 3.040539 4.095760 4.869547 17 H 4.662623 3.489494 2.136042 2.692725 4.035153 18 O 4.090393 3.467437 3.467687 4.090882 4.609657 19 O 5.194244 3.970513 3.970640 5.194478 6.096993 6 7 8 9 10 6 C 0.000000 7 H 2.129702 0.000000 8 H 3.441427 5.012524 0.000000 9 H 2.184317 4.305544 2.492648 0.000000 10 H 1.089335 2.492648 4.305543 2.458723 0.000000 11 C 3.673544 2.633827 4.662950 5.306178 4.570878 12 H 4.607976 3.713991 4.950280 6.018688 5.565109 13 H 4.035155 2.424743 5.614434 5.931059 4.753884 14 C 4.219161 4.662949 2.633824 4.570878 5.306180 15 H 4.934470 4.950285 3.713986 5.565113 6.018697 16 S 4.869453 4.568300 4.568629 5.806901 5.806758 17 H 4.872438 5.614430 2.424739 4.753883 5.931058 18 O 4.609423 4.563086 4.563879 5.404680 5.404328 19 O 6.096885 5.571039 5.571436 7.064039 7.063873 11 12 13 14 15 11 C 0.000000 12 H 1.081689 0.000000 13 H 1.081336 1.796357 0.000000 14 C 2.953814 2.735372 4.034855 0.000000 15 H 2.735367 2.136964 3.762831 1.081689 0.000000 16 S 2.889621 2.754830 3.545268 2.889740 2.754801 17 H 4.034856 3.762838 5.115682 1.081336 1.796356 18 O 3.679696 3.880464 4.207706 3.680073 3.880609 19 O 3.420326 2.850295 3.989930 3.420550 2.850373 16 17 18 19 16 S 0.000000 17 H 3.545486 0.000000 18 O 1.403743 4.208333 0.000000 19 O 1.406454 3.990308 2.650427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7351574 0.6480687 0.6285730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5180533977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000321 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885195639665E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=9.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257006 -0.000002597 -0.000271501 2 6 -0.000582022 0.000010033 -0.000847595 3 6 -0.000582149 -0.000010638 -0.000847671 4 6 -0.000257196 0.000002390 -0.000271426 5 6 0.000147486 -0.000010263 0.000436744 6 6 0.000147577 0.000010467 0.000436665 7 1 -0.000024493 -0.000000524 -0.000031666 8 1 -0.000024520 0.000000503 -0.000031652 9 1 0.000043573 0.000002323 0.000079884 10 1 0.000043583 -0.000002280 0.000079871 11 6 -0.000914080 -0.000094952 -0.001503132 12 1 -0.000078890 -0.000026030 -0.000117141 13 1 -0.000084015 -0.000013338 -0.000167297 14 6 -0.000914350 0.000093969 -0.001503510 15 1 -0.000078916 0.000025949 -0.000117194 16 16 0.001598073 -0.000000975 0.002606122 17 1 -0.000084046 0.000013238 -0.000167342 18 8 0.001501329 0.000001550 0.001541215 19 8 0.000400061 0.000001175 0.000696625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606122 RMS 0.000645916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002802557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 4.88708 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871758 1.416254 -0.085434 2 6 0 -0.739036 0.743932 -0.744525 3 6 0 -0.739168 -0.744448 -0.744132 4 6 0 -1.872061 -1.416221 -0.084777 5 6 0 -2.890533 -0.728726 0.466528 6 6 0 -2.890370 0.729233 0.466203 7 1 0 -1.849910 2.506356 -0.076921 8 1 0 -1.850459 -2.506324 -0.075779 9 1 0 -3.735975 -1.228876 0.937398 10 1 0 -3.735688 1.229782 0.936871 11 6 0 0.239895 1.475644 -1.305929 12 1 0 1.069929 1.064879 -1.864753 13 1 0 0.253894 2.556576 -1.284496 14 6 0 0.239680 -1.476631 -1.305065 15 1 0 1.069844 -1.066309 -1.864022 16 16 0 1.927390 0.000043 0.550573 17 1 0 0.253486 -2.557553 -1.283058 18 8 0 1.450000 0.000832 1.870576 19 8 0 3.129527 -0.000101 -0.179215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472914 0.000000 3 C 2.526910 1.488380 0.000000 4 C 2.832475 2.526910 1.472914 0.000000 5 C 2.437930 2.874771 2.468666 1.346800 0.000000 6 C 1.346800 2.468666 2.874772 2.437930 1.457959 7 H 1.090355 2.187665 3.499521 3.922648 3.441510 8 H 3.922648 3.499521 2.187664 1.090355 2.129719 9 H 3.393847 3.962635 3.470312 2.134037 1.089330 10 H 2.134037 3.470312 3.962636 3.393847 2.184322 11 C 2.439716 1.344947 2.490580 3.783445 4.219055 12 H 3.455859 2.151807 2.793258 4.240222 4.933269 13 H 2.693786 2.136155 3.489259 4.662845 4.873060 14 C 3.783445 2.490581 1.344947 2.439714 3.673709 15 H 4.240226 2.793258 2.151807 3.455858 4.607603 16 S 4.104106 3.056219 3.056315 4.104303 4.873454 17 H 4.662843 3.489258 2.136154 2.693783 4.036151 18 O 4.106516 3.490391 3.490645 4.107011 4.619939 19 O 5.198817 3.979816 3.979948 5.199057 6.098278 6 7 8 9 10 6 C 0.000000 7 H 2.129720 0.000000 8 H 3.441509 5.012681 0.000000 9 H 2.184322 4.305583 2.492704 0.000000 10 H 1.089330 2.492704 4.305582 2.458658 0.000000 11 C 3.673709 2.634409 4.662502 5.306080 4.571198 12 H 4.607600 3.714789 4.947989 6.017481 5.565091 13 H 4.036152 2.426263 5.614469 5.931738 4.755167 14 C 4.219057 4.662501 2.634407 4.571199 5.306081 15 H 4.933275 4.947993 3.714785 5.565094 6.017488 16 S 4.873361 4.576391 4.576717 5.808062 5.807920 17 H 4.873059 5.614465 2.426259 4.755166 5.931737 18 O 4.619702 4.578189 4.578992 5.410854 5.410498 19 O 6.098167 5.575624 5.576030 7.063414 7.063245 11 12 13 14 15 11 C 0.000000 12 H 1.081651 0.000000 13 H 1.081235 1.796600 0.000000 14 C 2.952276 2.731636 4.033284 0.000000 15 H 2.731631 2.131188 3.758579 1.081651 0.000000 16 S 2.910608 2.775413 3.564257 2.910726 2.775385 17 H 4.033285 3.758585 5.114129 1.081234 1.796599 18 O 3.705349 3.902478 4.232845 3.705735 3.902631 19 O 3.434717 2.866560 4.003437 3.434951 2.866647 16 17 18 19 16 S 0.000000 17 H 3.564471 0.000000 18 O 1.403678 4.233484 0.000000 19 O 1.406315 4.003828 2.649991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7233259 0.6450283 0.6273709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2091415281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.913958897911E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248086 -0.000005232 -0.000269387 2 6 -0.000549432 0.000008293 -0.000800270 3 6 -0.000549564 -0.000008873 -0.000800362 4 6 -0.000248274 0.000005027 -0.000269327 5 6 0.000149215 -0.000010998 0.000407132 6 6 0.000149302 0.000011183 0.000407058 7 1 -0.000024451 -0.000000814 -0.000032369 8 1 -0.000024478 0.000000793 -0.000032356 9 1 0.000043053 0.000002377 0.000074461 10 1 0.000043062 -0.000002337 0.000074448 11 6 -0.000833144 -0.000079944 -0.001355650 12 1 -0.000072958 -0.000021433 -0.000108916 13 1 -0.000075288 -0.000010868 -0.000146645 14 6 -0.000833454 0.000079035 -0.001356058 15 1 -0.000072987 0.000021355 -0.000108970 16 16 0.001403974 -0.000001096 0.002364904 17 1 -0.000075325 0.000010779 -0.000146695 18 8 0.001454099 0.000001560 0.001439698 19 8 0.000364737 0.000001194 0.000659305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364904 RMS 0.000592860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002992441 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 5.13147 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874065 1.416317 -0.088125 2 6 0 -0.744297 0.743943 -0.752250 3 6 0 -0.744430 -0.744465 -0.751859 4 6 0 -1.874370 -1.416287 -0.087468 5 6 0 -2.889176 -0.728748 0.470484 6 6 0 -2.889011 0.729257 0.470158 7 1 0 -1.852715 2.506428 -0.080764 8 1 0 -1.853268 -2.506399 -0.079620 9 1 0 -3.731832 -1.228844 0.946369 10 1 0 -3.731544 1.229755 0.945840 11 6 0 0.232001 1.474948 -1.318836 12 1 0 1.061764 1.062287 -1.876596 13 1 0 0.245494 2.555855 -1.300797 14 6 0 0.231783 -1.475944 -1.317976 15 1 0 1.061676 -1.063725 -1.875872 16 16 0 1.932323 0.000038 0.558975 17 1 0 0.245082 -2.556843 -1.299365 18 8 0 1.460627 0.000843 1.881002 19 8 0 3.132127 -0.000092 -0.174468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472930 0.000000 3 C 2.526973 1.488408 0.000000 4 C 2.832604 2.526973 1.472930 0.000000 5 C 2.437991 2.874787 2.468664 1.346792 0.000000 6 C 1.346792 2.468663 2.874788 2.437991 1.458005 7 H 1.090345 2.187656 3.499567 3.922781 3.441583 8 H 3.922781 3.499567 2.187655 1.090345 2.129733 9 H 3.393870 3.962646 3.470327 2.134038 1.089327 10 H 2.134038 3.470327 3.962647 3.393870 2.184327 11 C 2.439999 1.344821 2.490115 3.783160 4.218967 12 H 3.455873 2.151128 2.791366 4.238536 4.932192 13 H 2.694745 2.136262 3.489039 4.663035 4.873624 14 C 3.783160 2.490115 1.344821 2.439998 3.673864 15 H 4.238540 2.791366 2.151128 3.455872 4.607257 16 S 4.112563 3.071970 3.072064 4.112758 4.877070 17 H 4.663034 3.489039 2.136261 2.694743 4.037061 18 O 4.123251 3.513958 3.514216 4.123753 4.630621 19 O 5.203424 3.989245 3.989382 5.203670 6.099425 6 7 8 9 10 6 C 0.000000 7 H 2.129734 0.000000 8 H 3.441582 5.012828 0.000000 9 H 2.184326 4.305618 2.492750 0.000000 10 H 1.089327 2.492751 4.305617 2.458600 0.000000 11 C 3.673863 2.634922 4.662094 5.305998 4.571494 12 H 4.607254 3.715474 4.945913 6.016392 5.565069 13 H 4.037062 2.427634 5.614489 5.932354 4.756337 14 C 4.218968 4.662093 2.634920 4.571494 5.305999 15 H 4.932197 4.945916 3.715471 5.565071 6.016399 16 S 4.876978 4.584515 4.584837 5.808862 5.808722 17 H 4.873623 5.614486 2.427631 4.756337 5.932353 18 O 4.630380 4.593987 4.594801 5.417315 5.416954 19 O 6.099311 5.580330 5.580746 7.062580 7.062406 11 12 13 14 15 11 C 0.000000 12 H 1.081616 0.000000 13 H 1.081142 1.796827 0.000000 14 C 2.950892 2.728285 4.031858 0.000000 15 H 2.728280 2.126012 3.754760 1.081616 0.000000 16 S 2.931318 2.796114 3.582784 2.931434 2.796086 17 H 4.031859 3.754766 5.112698 1.081141 1.796827 18 O 3.731148 3.924958 4.257755 3.731543 3.925120 19 O 3.449065 2.883104 4.016731 3.449310 2.883202 16 17 18 19 16 S 0.000000 17 H 3.582995 0.000000 18 O 1.403657 4.258408 0.000000 19 O 1.406224 4.017138 2.649315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7116113 0.6420024 0.6261558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9007407288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940462784359E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.20D-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 -0.000237307 -0.000007429 -0.000261739 2 6 -0.000516342 0.000007034 -0.000750991 3 6 -0.000516481 -0.000007588 -0.000751095 4 6 -0.000237495 0.000007228 -0.000261696 5 6 0.000147044 -0.000011507 0.000375008 6 6 0.000147129 0.000011672 0.000374938 7 1 -0.000023926 -0.000001079 -0.000031977 8 1 -0.000023952 0.000001059 -0.000031966 9 1 0.000041890 0.000002400 0.000068656 10 1 0.000041898 -0.000002363 0.000068643 11 6 -0.000763402 -0.000066202 -0.001227956 12 1 -0.000067747 -0.000017500 -0.000101479 13 1 -0.000068131 -0.000008784 -0.000129492 14 6 -0.000763746 0.000065359 -0.001228391 15 1 -0.000067779 0.000017426 -0.000101533 16 16 0.001248523 -0.000001212 0.002161953 17 1 -0.000068173 0.000008703 -0.000129545 18 8 0.001398622 0.000001573 0.001343854 19 8 0.000329373 0.000001212 0.000614807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161953 RMS 0.000546098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003242873 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.37587 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876425 1.416372 -0.090944 2 6 0 -0.749632 0.743951 -0.760087 3 6 0 -0.749767 -0.744479 -0.759697 4 6 0 -1.876733 -1.416343 -0.090286 5 6 0 -2.887759 -0.728767 0.474421 6 6 0 -2.887594 0.729277 0.474095 7 1 0 -1.855647 2.506494 -0.084827 8 1 0 -1.856202 -2.506467 -0.083681 9 1 0 -3.727567 -1.228816 0.955355 10 1 0 -3.727278 1.229732 0.954825 11 6 0 0.224146 1.474331 -1.331527 12 1 0 1.053524 1.059976 -1.888542 13 1 0 0.237220 2.555203 -1.316446 14 6 0 0.223925 -1.475336 -1.330672 15 1 0 1.053431 -1.061423 -1.887824 16 16 0 1.937110 0.000033 0.567311 17 1 0 0.236802 -2.556202 -1.315020 18 8 0 1.471656 0.000856 1.891562 19 8 0 3.134656 -0.000083 -0.169707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472945 0.000000 3 C 2.527027 1.488429 0.000000 4 C 2.832715 2.527026 1.472944 0.000000 5 C 2.438043 2.874804 2.468664 1.346785 0.000000 6 C 1.346785 2.468664 2.874805 2.438043 1.458045 7 H 1.090337 2.187648 3.499606 3.922897 3.441646 8 H 3.922897 3.499605 2.187647 1.090337 2.129743 9 H 3.393890 3.962657 3.470343 2.134038 1.089323 10 H 2.134038 3.470343 3.962658 3.393890 2.184330 11 C 2.440247 1.344709 2.489701 3.782905 4.218891 12 H 3.455862 2.150501 2.789660 4.237014 4.931218 13 H 2.695605 2.136363 3.488841 4.663201 4.874132 14 C 3.782905 2.489701 1.344709 2.440246 3.674004 15 H 4.237016 2.789660 2.150500 3.455861 4.606934 16 S 4.120966 3.087714 3.087807 4.121159 4.880485 17 H 4.663200 3.488841 2.136362 2.695604 4.037883 18 O 4.140490 3.538015 3.538279 4.141000 4.641674 19 O 5.208021 3.998728 3.998870 5.208275 6.100440 6 7 8 9 10 6 C 0.000000 7 H 2.129743 0.000000 8 H 3.441646 5.012961 0.000000 9 H 2.184330 4.305648 2.492788 0.000000 10 H 1.089323 2.492789 4.305648 2.458549 0.000000 11 C 3.674003 2.635367 4.661729 5.305928 4.571759 12 H 4.606932 3.716056 4.944041 6.015410 5.565035 13 H 4.037883 2.428857 5.614502 5.932910 4.757392 14 C 4.218892 4.661729 2.635365 4.571759 5.305930 15 H 4.931222 4.944043 3.716053 5.565037 6.015415 16 S 4.880395 4.592671 4.592989 5.809407 5.809269 17 H 4.874131 5.614499 2.428855 4.757392 5.932910 18 O 4.641430 4.610344 4.611171 5.424067 5.423700 19 O 6.100323 5.585092 5.585520 7.061563 7.061385 11 12 13 14 15 11 C 0.000000 12 H 1.081584 0.000000 13 H 1.081056 1.797040 0.000000 14 C 2.949667 2.725299 4.030586 0.000000 15 H 2.725295 2.121399 3.751355 1.081583 0.000000 16 S 2.951844 2.816987 3.600980 2.951958 2.816961 17 H 4.030587 3.751360 5.111405 1.081056 1.797040 18 O 3.757088 3.947880 4.282503 3.757495 3.948052 19 O 3.463350 2.899867 4.029843 3.463607 2.899978 16 17 18 19 16 S 0.000000 17 H 3.601188 0.000000 18 O 1.403670 4.283174 0.000000 19 O 1.406170 4.030267 2.648472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7000183 0.6389891 0.6249249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5929861360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000313 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964938979723E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225173 -0.000009117 -0.000250143 2 6 -0.000483676 0.000006153 -0.000701371 3 6 -0.000483825 -0.000006683 -0.000701495 4 6 -0.000225360 0.000008923 -0.000250114 5 6 0.000141670 -0.000011759 0.000341729 6 6 0.000141753 0.000011903 0.000341666 7 1 -0.000023013 -0.000001291 -0.000030761 8 1 -0.000023036 0.000001271 -0.000030754 9 1 0.000040198 0.000002391 0.000062706 10 1 0.000040205 -0.000002359 0.000062694 11 6 -0.000703152 -0.000054422 -0.001117434 12 1 -0.000063215 -0.000014234 -0.000094824 13 1 -0.000062186 -0.000007088 -0.000115228 14 6 -0.000703518 0.000053641 -0.001117878 15 1 -0.000063251 0.000014163 -0.000094879 16 16 0.001125037 -0.000001318 0.001991058 17 1 -0.000062226 0.000007014 -0.000115279 18 8 0.001338204 0.000001587 0.001254305 19 8 0.000294565 0.000001224 0.000566002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991058 RMS 0.000504757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003511734 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.62027 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878821 1.416418 -0.093844 2 6 0 -0.755018 0.743956 -0.767984 3 6 0 -0.755155 -0.744490 -0.767596 4 6 0 -1.879131 -1.416392 -0.093186 5 6 0 -2.886314 -0.728784 0.478293 6 6 0 -2.886147 0.729296 0.477966 7 1 0 -1.858658 2.506551 -0.089012 8 1 0 -1.859218 -2.506527 -0.087865 9 1 0 -3.723239 -1.228792 0.964261 10 1 0 -3.722948 1.229712 0.963729 11 6 0 0.216309 1.473790 -1.344038 12 1 0 1.045190 1.057920 -1.900605 13 1 0 0.229024 2.554621 -1.331550 14 6 0 0.216084 -1.474804 -1.343188 15 1 0 1.045092 -1.059376 -1.899895 16 16 0 1.941805 0.000027 0.575623 17 1 0 0.228600 -2.555630 -1.330133 18 8 0 1.483026 0.000870 1.902239 19 8 0 3.137091 -0.000072 -0.165000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472958 0.000000 3 C 2.527071 1.488446 0.000000 4 C 2.832810 2.527071 1.472957 0.000000 5 C 2.438088 2.874820 2.468668 1.346777 0.000000 6 C 1.346777 2.468668 2.874821 2.438088 1.458080 7 H 1.090330 2.187639 3.499637 3.922998 3.441700 8 H 3.922998 3.499637 2.187638 1.090330 2.129749 9 H 3.393905 3.962669 3.470360 2.134039 1.089319 10 H 2.134038 3.470360 3.962670 3.393906 2.184333 11 C 2.440461 1.344608 2.489336 3.782678 4.218826 12 H 3.455828 2.149919 2.788123 4.235639 4.930333 13 H 2.696375 2.136458 3.488665 4.663347 4.874588 14 C 3.782678 2.489336 1.344608 2.440460 3.674127 15 H 4.235640 2.788122 2.149918 3.455827 4.606628 16 S 4.129350 3.103476 3.103568 4.129540 4.883786 17 H 4.663346 3.488665 2.136457 2.696373 4.038620 18 O 4.158141 3.562458 3.562728 4.158660 4.653079 19 O 5.212570 4.008201 4.008349 5.212830 6.101332 6 7 8 9 10 6 C 0.000000 7 H 2.129749 0.000000 8 H 3.441700 5.013077 0.000000 9 H 2.184333 4.305674 2.492820 0.000000 10 H 1.089319 2.492820 4.305673 2.458504 0.000000 11 C 3.674127 2.635749 4.661406 5.305867 4.571991 12 H 4.606626 3.716549 4.942356 6.014517 5.564985 13 H 4.038621 2.429945 5.614510 5.933409 4.758337 14 C 4.218827 4.661405 2.635747 4.571992 5.305869 15 H 4.930336 4.942358 3.716546 5.564986 6.014522 16 S 4.883697 4.600861 4.601174 5.809798 5.809662 17 H 4.874588 5.614508 2.429942 4.758337 5.933409 18 O 4.652831 4.627134 4.627974 5.431120 5.430747 19 O 6.101211 5.589851 5.590292 7.060390 7.060207 11 12 13 14 15 11 C 0.000000 12 H 1.081553 0.000000 13 H 1.080978 1.797238 0.000000 14 C 2.948594 2.722649 4.029462 0.000000 15 H 2.722644 2.117297 3.748328 1.081553 0.000000 16 S 2.972274 2.838091 3.618961 2.972386 2.838066 17 H 4.029463 3.748333 5.110251 1.080977 1.797238 18 O 3.783170 3.971231 4.307152 3.783590 3.971414 19 O 3.477552 2.916800 4.042790 3.477822 2.916924 16 17 18 19 16 S 0.000000 17 H 3.619165 0.000000 18 O 1.403705 4.307842 0.000000 19 O 1.406140 4.043233 2.647528 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6885507 0.6359856 0.6236756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2859582268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987593403909E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212195 -0.000010305 -0.000236050 2 6 -0.000452165 0.000005553 -0.000652812 3 6 -0.000452312 -0.000006054 -0.000652940 4 6 -0.000212380 0.000010116 -0.000236036 5 6 0.000133836 -0.000011733 0.000308484 6 6 0.000133915 0.000011858 0.000308430 7 1 -0.000021819 -0.000001435 -0.000029000 8 1 -0.000021844 0.000001416 -0.000028991 9 1 0.000038115 0.000002353 0.000056832 10 1 0.000038121 -0.000002323 0.000056820 11 6 -0.000650905 -0.000044699 -0.001021571 12 1 -0.000059302 -0.000011565 -0.000088902 13 1 -0.000057187 -0.000005732 -0.000103316 14 6 -0.000651293 0.000043967 -0.001022038 15 1 -0.000059337 0.000011498 -0.000088955 16 16 0.001027217 -0.000001426 0.001846448 17 1 -0.000057236 0.000005666 -0.000103373 18 8 0.001275795 0.000001607 0.001171487 19 8 0.000260978 0.000001239 0.000515483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846448 RMS 0.000468129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003767106 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 5.86467 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881237 1.416456 -0.096787 2 6 0 -0.760437 0.743959 -0.775902 3 6 0 -0.760576 -0.744499 -0.775515 4 6 0 -1.881549 -1.416433 -0.096129 5 6 0 -2.884868 -0.728799 0.482058 6 6 0 -2.884701 0.729312 0.481730 7 1 0 -1.861709 2.506599 -0.093236 8 1 0 -1.862272 -2.506578 -0.092088 9 1 0 -3.718900 -1.228769 0.973004 10 1 0 -3.718607 1.229695 0.972470 11 6 0 0.208473 1.473318 -1.356398 12 1 0 1.036744 1.056091 -1.912802 13 1 0 0.220871 2.554104 -1.346204 14 6 0 0.208243 -1.474341 -1.355555 15 1 0 1.036641 -1.057557 -1.912100 16 16 0 1.946457 0.000020 0.583947 17 1 0 0.220439 -2.555123 -1.344794 18 8 0 1.494688 0.000885 1.913018 19 8 0 3.139410 -0.000060 -0.160403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472970 0.000000 3 C 2.527109 1.488458 0.000000 4 C 2.832889 2.527108 1.472970 0.000000 5 C 2.438125 2.874836 2.468673 1.346770 0.000000 6 C 1.346770 2.468673 2.874837 2.438125 1.458111 7 H 1.090323 2.187632 3.499662 3.923083 3.441746 8 H 3.923083 3.499662 2.187631 1.090323 2.129752 9 H 3.393917 3.962679 3.470376 2.134038 1.089315 10 H 2.134038 3.470376 3.962680 3.393917 2.184335 11 C 2.440643 1.344517 2.489015 3.782477 4.218767 12 H 3.455775 2.149378 2.786738 4.234396 4.929525 13 H 2.697062 2.136547 3.488510 4.663477 4.874998 14 C 3.782477 2.489015 1.344517 2.440643 3.674232 15 H 4.234397 2.786736 2.149377 3.455774 4.606333 16 S 4.137745 3.119281 3.119371 4.137931 4.887050 17 H 4.663476 3.488510 2.136546 2.697061 4.039280 18 O 4.176126 3.587205 3.587481 4.176654 4.664825 19 O 5.217035 4.017612 4.017766 5.217305 6.102109 6 7 8 9 10 6 C 0.000000 7 H 2.129753 0.000000 8 H 3.441745 5.013177 0.000000 9 H 2.184335 4.305694 2.492846 0.000000 10 H 1.089315 2.492846 4.305693 2.458464 0.000000 11 C 3.674232 2.636077 4.661120 5.305812 4.572191 12 H 4.606332 3.716964 4.940840 6.013701 5.564916 13 H 4.039280 2.430910 5.614516 5.933856 4.759180 14 C 4.218768 4.661119 2.636075 4.572192 5.305813 15 H 4.929528 4.940841 3.716961 5.564917 6.013705 16 S 4.886962 4.609083 4.609390 5.810125 5.809992 17 H 4.874997 5.614514 2.430908 4.759180 5.933856 18 O 4.664573 4.644250 4.645106 5.438490 5.438111 19 O 6.101985 5.594554 5.595008 7.059089 7.058901 11 12 13 14 15 11 C 0.000000 12 H 1.081525 0.000000 13 H 1.080905 1.797421 0.000000 14 C 2.947660 2.720299 4.028476 0.000000 15 H 2.720294 2.113649 3.745639 1.081524 0.000000 16 S 2.992681 2.859479 3.636822 2.992792 2.859456 17 H 4.028476 3.745645 5.109227 1.080904 1.797421 18 O 3.809395 3.995006 4.331750 3.809830 3.995202 19 O 3.491653 2.933865 4.055582 3.491938 2.934004 16 17 18 19 16 S 0.000000 17 H 3.637023 0.000000 18 O 1.403753 4.332462 0.000000 19 O 1.406127 4.056047 2.646541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6772126 0.6329889 0.6224049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9797017259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100861225063E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198942 -0.000011044 -0.000220782 2 6 -0.000422288 0.000005181 -0.000606377 3 6 -0.000422425 -0.000005657 -0.000606498 4 6 -0.000199124 0.000010864 -0.000220778 5 6 0.000124327 -0.000011472 0.000276304 6 6 0.000124403 0.000011583 0.000276258 7 1 -0.000020459 -0.000001511 -0.000026925 8 1 -0.000020488 0.000001493 -0.000026921 9 1 0.000035774 0.000002289 0.000051193 10 1 0.000035783 -0.000002260 0.000051186 11 6 -0.000605439 -0.000036850 -0.000938166 12 1 -0.000055920 -0.000009400 -0.000083614 13 1 -0.000052944 -0.000004662 -0.000093308 14 6 -0.000605864 0.000036160 -0.000938673 15 1 -0.000055957 0.000009335 -0.000083670 16 16 0.000949520 -0.000001531 0.001723086 17 1 -0.000053001 0.000004601 -0.000093373 18 8 0.001213921 0.000001626 0.001095518 19 8 0.000229123 0.000001255 0.000465540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723086 RMS 0.000435647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003989118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 6.10907 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883660 1.416488 -0.099743 2 6 0 -0.765874 0.743961 -0.783805 3 6 0 -0.766016 -0.744506 -0.783419 4 6 0 -1.883974 -1.416466 -0.099085 5 6 0 -2.883447 -0.728811 0.485683 6 6 0 -2.883279 0.729327 0.485355 7 1 0 -1.864765 2.506639 -0.097432 8 1 0 -1.865332 -2.506621 -0.096284 9 1 0 -3.714596 -1.228749 0.981519 10 1 0 -3.714302 1.229679 0.980983 11 6 0 0.200623 1.472908 -1.368633 12 1 0 1.028171 1.054463 -1.925145 13 1 0 0.212733 2.553647 -1.360480 14 6 0 0.200387 -1.473940 -1.367797 15 1 0 1.028062 -1.055939 -1.924453 16 16 0 1.951107 0.000012 0.592312 17 1 0 0.212292 -2.554676 -1.359081 18 8 0 1.506604 0.000902 1.923887 19 8 0 3.141597 -0.000047 -0.155961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472982 0.000000 3 C 2.527140 1.488467 0.000000 4 C 2.832954 2.527139 1.472982 0.000000 5 C 2.438156 2.874851 2.468680 1.346762 0.000000 6 C 1.346762 2.468680 2.874852 2.438156 1.458138 7 H 1.090318 2.187625 3.499682 3.923153 3.441784 8 H 3.923153 3.499681 2.187624 1.090317 2.129753 9 H 3.393925 3.962689 3.470392 2.134038 1.089311 10 H 2.134038 3.470392 3.962690 3.393926 2.184337 11 C 2.440798 1.344435 2.488733 3.782299 4.218713 12 H 3.455707 2.148876 2.785486 4.233270 4.928784 13 H 2.697675 2.136630 3.488375 4.663592 4.875364 14 C 3.782298 2.488733 1.344435 2.440798 3.674321 15 H 4.233271 2.785484 2.148875 3.455706 4.606047 16 S 4.146176 3.135147 3.135235 4.146358 4.890344 17 H 4.663591 3.488374 2.136630 2.697674 4.039868 18 O 4.194383 3.612186 3.612470 4.194922 4.676907 19 O 5.221392 4.026918 4.027079 5.221671 6.102783 6 7 8 9 10 6 C 0.000000 7 H 2.129754 0.000000 8 H 3.441783 5.013260 0.000000 9 H 2.184336 4.305709 2.492868 0.000000 10 H 1.089311 2.492868 4.305709 2.458428 0.000000 11 C 3.674321 2.636356 4.660868 5.305761 4.572361 12 H 4.606046 3.717314 4.939475 6.012952 5.564830 13 H 4.039868 2.431768 5.614521 5.934255 4.759931 14 C 4.218714 4.660868 2.636355 4.572362 5.305762 15 H 4.928786 4.939475 3.717312 5.564830 6.012954 16 S 4.890258 4.617337 4.617638 5.810467 5.810336 17 H 4.875364 5.614519 2.431766 4.759931 5.934255 18 O 4.676649 4.661606 4.662480 5.446194 5.445808 19 O 6.102655 5.599157 5.599626 7.057687 7.057494 11 12 13 14 15 11 C 0.000000 12 H 1.081498 0.000000 13 H 1.080837 1.797592 0.000000 14 C 2.946849 2.718214 4.027612 0.000000 15 H 2.718209 2.110402 3.743252 1.081498 0.000000 16 S 3.013125 2.881192 3.654639 3.013235 2.881172 17 H 4.027612 3.743257 5.108322 1.080836 1.797592 18 O 3.835763 4.019196 4.356337 3.836215 4.019407 19 O 3.505639 2.951030 4.068226 3.505942 2.951187 16 17 18 19 16 S 0.000000 17 H 3.654838 0.000000 18 O 1.403807 4.357074 0.000000 19 O 1.406122 4.068716 2.645556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6660088 0.6299959 0.6211102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6742501355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102816601462E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.35D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185933 -0.000011416 -0.000205416 2 6 -0.000394393 0.000004967 -0.000562807 3 6 -0.000394545 -0.000005425 -0.000562954 4 6 -0.000186118 0.000011245 -0.000205426 5 6 0.000113880 -0.000011032 0.000245987 6 6 0.000113958 0.000011129 0.000245950 7 1 -0.000019028 -0.000001526 -0.000024739 8 1 -0.000019054 0.000001510 -0.000024737 9 1 0.000033300 0.000002204 0.000045918 10 1 0.000033307 -0.000002179 0.000045909 11 6 -0.000565729 -0.000030585 -0.000865362 12 1 -0.000052989 -0.000007648 -0.000078870 13 1 -0.000049306 -0.000003816 -0.000084829 14 6 -0.000566175 0.000029939 -0.000865885 15 1 -0.000053031 0.000007585 -0.000078927 16 16 0.000887136 -0.000001640 0.001616730 17 1 -0.000049362 0.000003761 -0.000084894 18 8 0.001154550 0.000001653 0.001026408 19 8 0.000199531 0.000001274 0.000417944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616730 RMS 0.000406844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004164579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 6.35348 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886081 1.416513 -0.102690 2 6 0 -0.771319 0.743960 -0.791668 3 6 0 -0.771463 -0.744512 -0.791285 4 6 0 -1.886398 -1.416494 -0.102031 5 6 0 -2.882072 -0.728823 0.489145 6 6 0 -2.881903 0.729339 0.488816 7 1 0 -1.867800 2.506671 -0.101552 8 1 0 -1.868372 -2.506655 -0.100404 9 1 0 -3.710365 -1.228730 0.989757 10 1 0 -3.710070 1.229665 0.989220 11 6 0 0.192749 1.472553 -1.380760 12 1 0 1.019461 1.053013 -1.937641 13 1 0 0.204591 2.553243 -1.374435 14 6 0 0.192507 -1.473594 -1.379931 15 1 0 1.019345 -1.054499 -1.936959 16 16 0 1.955784 0.000003 0.600736 17 1 0 0.204141 -2.554282 -1.373048 18 8 0 1.518746 0.000920 1.934836 19 8 0 3.143643 -0.000033 -0.151704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472994 0.000000 3 C 2.527165 1.488472 0.000000 4 C 2.833007 2.527165 1.472994 0.000000 5 C 2.438182 2.874865 2.468688 1.346755 0.000000 6 C 1.346755 2.468688 2.874866 2.438182 1.458162 7 H 1.090312 2.187619 3.499696 3.923209 3.441815 8 H 3.923209 3.499696 2.187619 1.090312 2.129752 9 H 3.393930 3.962698 3.470407 2.134037 1.089307 10 H 2.134037 3.470407 3.962699 3.393931 2.184337 11 C 2.440929 1.344360 2.488486 3.782141 4.218664 12 H 3.455626 2.148409 2.784356 4.232251 4.928102 13 H 2.698222 2.136708 3.488256 4.663696 4.875692 14 C 3.782141 2.488485 1.344359 2.440929 3.674393 15 H 4.232250 2.784353 2.148407 3.455625 4.605768 16 S 4.154663 3.151087 3.151174 4.154841 4.893719 17 H 4.663695 3.488256 2.136707 2.698221 4.040393 18 O 4.212868 3.637352 3.637645 4.213419 4.689323 19 O 5.225622 4.036088 4.036256 5.225910 6.103365 6 7 8 9 10 6 C 0.000000 7 H 2.129753 0.000000 8 H 3.441815 5.013326 0.000000 9 H 2.184337 4.305720 2.492887 0.000000 10 H 1.089307 2.492887 4.305720 2.458395 0.000000 11 C 3.674393 2.636595 4.660647 5.305712 4.572504 12 H 4.605768 3.717609 4.938244 6.012260 5.564727 13 H 4.040393 2.432530 5.614526 5.934611 4.760598 14 C 4.218664 4.660646 2.636593 4.572504 5.305713 15 H 4.928103 4.938244 3.717607 5.564727 6.012262 16 S 4.893636 4.625622 4.625916 5.810884 5.810756 17 H 4.875692 5.614524 2.432529 4.760598 5.934611 18 O 4.689060 4.679140 4.680033 5.454248 5.453854 19 O 6.103233 5.603627 5.604112 7.056207 7.056008 11 12 13 14 15 11 C 0.000000 12 H 1.081473 0.000000 13 H 1.080773 1.797749 0.000000 14 C 2.946147 2.716365 4.026859 0.000000 15 H 2.716359 2.107512 3.741130 1.081472 0.000000 16 S 3.033648 2.903254 3.672467 3.033756 2.903237 17 H 4.026859 3.741135 5.107525 1.080773 1.797750 18 O 3.862272 4.043793 4.380940 3.862744 4.044022 19 O 3.519498 2.968270 4.080725 3.519819 2.968446 16 17 18 19 16 S 0.000000 17 H 3.672662 0.000000 18 O 1.403862 4.381706 0.000000 19 O 1.406121 4.081243 2.644606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6549455 0.6270046 0.6197892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3696436994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104641166226E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173537 -0.000011504 -0.000190652 2 6 -0.000368750 0.000004870 -0.000522681 3 6 -0.000368904 -0.000005305 -0.000522836 4 6 -0.000173726 0.000011341 -0.000190676 5 6 0.000103093 -0.000010461 0.000218029 6 6 0.000103169 0.000010544 0.000217997 7 1 -0.000017607 -0.000001498 -0.000022587 8 1 -0.000017633 0.000001483 -0.000022586 9 1 0.000030811 0.000002105 0.000041089 10 1 0.000030817 -0.000002083 0.000041082 11 6 -0.000530890 -0.000025617 -0.000801542 12 1 -0.000050444 -0.000006227 -0.000074587 13 1 -0.000046158 -0.000003147 -0.000077592 14 6 -0.000531356 0.000025009 -0.000802083 15 1 -0.000050487 0.000006167 -0.000074646 16 16 0.000836255 -0.000001756 0.001524035 17 1 -0.000046216 0.000003094 -0.000077658 18 8 0.001099073 0.000001687 0.000963905 19 8 0.000172490 0.000001297 0.000373989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524035 RMS 0.000381319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 6.59788 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888495 1.416532 -0.105612 2 6 0 -0.776763 0.743958 -0.799473 3 6 0 -0.776909 -0.744516 -0.799092 4 6 0 -1.888815 -1.416516 -0.104954 5 6 0 -2.880761 -0.728833 0.492428 6 6 0 -2.880590 0.729351 0.492099 7 1 0 -1.870796 2.506695 -0.105565 8 1 0 -1.871373 -2.506683 -0.104417 9 1 0 -3.706237 -1.228713 0.997688 10 1 0 -3.705940 1.229652 0.997149 11 6 0 0.184847 1.472246 -1.392789 12 1 0 1.010610 1.051721 -1.950288 13 1 0 0.196434 2.552887 -1.388112 14 6 0 0.184597 -1.473296 -1.391969 15 1 0 1.010486 -1.053216 -1.949618 16 16 0 1.960508 -0.000008 0.609229 17 1 0 0.195973 -2.553937 -1.386737 18 8 0 1.531095 0.000940 1.945858 19 8 0 3.145542 -0.000018 -0.147649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473006 0.000000 3 C 2.527186 1.488475 0.000000 4 C 2.833048 2.527185 1.473006 0.000000 5 C 2.438203 2.874879 2.468696 1.346748 0.000000 6 C 1.346747 2.468696 2.874879 2.438203 1.458184 7 H 1.090307 2.187615 3.499706 3.923252 3.441840 8 H 3.923252 3.499706 2.187614 1.090307 2.129750 9 H 3.393932 3.962706 3.470422 2.134037 1.089302 10 H 2.134037 3.470422 3.962707 3.393933 2.184337 11 C 2.441039 1.344291 2.488269 3.782001 4.218618 12 H 3.455536 2.147974 2.783333 4.231325 4.927474 13 H 2.698710 2.136780 3.488153 4.663788 4.875986 14 C 3.782001 2.488269 1.344291 2.441039 3.674452 15 H 4.231324 2.783330 2.147973 3.455534 4.605498 16 S 4.163220 3.167109 3.167194 4.163393 4.897214 17 H 4.663787 3.488152 2.136780 2.698709 4.040860 18 O 4.231551 3.662667 3.662969 4.232115 4.702074 19 O 5.229714 4.045102 4.045279 5.230013 6.103867 6 7 8 9 10 6 C 0.000000 7 H 2.129751 0.000000 8 H 3.441840 5.013378 0.000000 9 H 2.184337 4.305727 2.492904 0.000000 10 H 1.089302 2.492904 4.305726 2.458365 0.000000 11 C 3.674452 2.636797 4.660452 5.305666 4.572622 12 H 4.605498 3.717856 4.937135 6.011621 5.564610 13 H 4.040860 2.433208 5.614530 5.934929 4.761191 14 C 4.218618 4.660452 2.636796 4.572622 5.305666 15 H 4.927474 4.937134 3.717855 5.564610 6.011622 16 S 4.897133 4.633938 4.634223 5.811421 5.811297 17 H 4.875986 5.614529 2.433207 4.761191 5.934929 18 O 4.701805 4.696809 4.697722 5.462667 5.462263 19 O 6.103730 5.607944 5.608447 7.054670 7.054464 11 12 13 14 15 11 C 0.000000 12 H 1.081449 0.000000 13 H 1.080714 1.797895 0.000000 14 C 2.945542 2.714724 4.026203 0.000000 15 H 2.714719 2.104937 3.739245 1.081449 0.000000 16 S 3.054272 2.925674 3.690339 3.054379 2.925660 17 H 4.026202 3.739250 5.106824 1.080713 1.797896 18 O 3.888918 4.068783 4.405577 3.889411 4.069030 19 O 3.533221 2.985565 4.093081 3.533564 2.985763 16 17 18 19 16 S 0.000000 17 H 3.690531 0.000000 18 O 1.403913 4.406374 0.000000 19 O 1.406119 4.093629 2.643711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6440298 0.6240133 0.6184397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0659389847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106349344008E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162053 -0.000011384 -0.000176994 2 6 -0.000345462 0.000004845 -0.000486236 3 6 -0.000345618 -0.000005262 -0.000486399 4 6 -0.000162242 0.000011229 -0.000177032 5 6 0.000092461 -0.000009805 0.000192727 6 6 0.000092535 0.000009876 0.000192704 7 1 -0.000016253 -0.000001441 -0.000020563 8 1 -0.000016280 0.000001427 -0.000020565 9 1 0.000028397 0.000001999 0.000036750 10 1 0.000028403 -0.000001979 0.000036744 11 6 -0.000500217 -0.000021688 -0.000745416 12 1 -0.000048215 -0.000005076 -0.000070690 13 1 -0.000043409 -0.000002615 -0.000071370 14 6 -0.000500702 0.000021115 -0.000745977 15 1 -0.000048260 0.000005018 -0.000070750 16 16 0.000793909 -0.000001882 0.001442405 17 1 -0.000043470 0.000002567 -0.000071439 18 8 0.001048307 0.000001727 0.000907654 19 8 0.000148168 0.000001328 0.000334448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442405 RMS 0.000358719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 6.84228 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890900 1.416546 -0.108501 2 6 0 -0.782202 0.743955 -0.807209 3 6 0 -0.782351 -0.744519 -0.806831 4 6 0 -1.891223 -1.416533 -0.107844 5 6 0 -2.879524 -0.728842 0.495524 6 6 0 -2.879352 0.729361 0.495195 7 1 0 -1.873745 2.506713 -0.109453 8 1 0 -1.874327 -2.506703 -0.108305 9 1 0 -3.702232 -1.228697 1.005294 10 1 0 -3.701933 1.229640 1.004754 11 6 0 0.176913 1.471980 -1.404726 12 1 0 1.001618 1.050568 -1.963079 13 1 0 0.188255 2.552574 -1.401538 14 6 0 0.176656 -1.473040 -1.403916 15 1 0 1.001485 -1.052074 -1.962421 16 16 0 1.965291 -0.000020 0.617796 17 1 0 0.187783 -2.553634 -1.400177 18 8 0 1.543641 0.000962 1.956942 19 8 0 3.147294 -0.000002 -0.143802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473018 0.000000 3 C 2.527201 1.488474 0.000000 4 C 2.833079 2.527201 1.473017 0.000000 5 C 2.438219 2.874892 2.468705 1.346741 0.000000 6 C 1.346741 2.468705 2.874892 2.438219 1.458203 7 H 1.090302 2.187612 3.499712 3.923285 3.441860 8 H 3.923284 3.499712 2.187611 1.090302 2.129747 9 H 3.393932 3.962713 3.470436 2.134037 1.089298 10 H 2.134036 3.470436 3.962714 3.393932 2.184336 11 C 2.441131 1.344228 2.488079 3.781877 4.218575 12 H 3.455438 2.147571 2.782408 4.230486 4.926894 13 H 2.699146 2.136848 3.488062 4.663870 4.876249 14 C 3.781877 2.488079 1.344228 2.441131 3.674498 15 H 4.230484 2.782404 2.147569 3.455437 4.605236 16 S 4.171855 3.183214 3.183297 4.172021 4.900853 17 H 4.663869 3.488061 2.136847 2.699145 4.041276 18 O 4.250412 3.688104 3.688417 4.250991 4.715161 19 O 5.233665 4.053951 4.054137 5.233976 6.104300 6 7 8 9 10 6 C 0.000000 7 H 2.129747 0.000000 8 H 3.441860 5.013416 0.000000 9 H 2.184336 4.305730 2.492918 0.000000 10 H 1.089298 2.492918 4.305730 2.458337 0.000000 11 C 3.674498 2.636968 4.660281 5.305621 4.572720 12 H 4.605237 3.718064 4.936134 6.011030 5.564484 13 H 4.041276 2.433810 5.614533 5.935212 4.761718 14 C 4.218575 4.660280 2.636967 4.572720 5.305622 15 H 4.926894 4.936132 3.718062 5.564484 6.011030 16 S 4.900775 4.642283 4.642559 5.812109 5.811990 17 H 4.876249 5.614532 2.433810 4.761718 5.935212 18 O 4.714884 4.714584 4.715520 5.471460 5.471047 19 O 6.104158 5.612096 5.612619 7.053092 7.052879 11 12 13 14 15 11 C 0.000000 12 H 1.081427 0.000000 13 H 1.080658 1.798029 0.000000 14 C 2.945021 2.713268 4.025632 0.000000 15 H 2.713263 2.102643 3.737569 1.081426 0.000000 16 S 3.075007 2.948443 3.708275 3.075113 2.948433 17 H 4.025631 3.737574 5.106208 1.080658 1.798030 18 O 3.915692 4.094145 4.430258 3.916209 4.094413 19 O 3.546804 3.002897 4.105296 3.547170 3.003119 16 17 18 19 16 S 0.000000 17 H 3.708462 0.000000 18 O 1.403960 4.431090 0.000000 19 O 1.406116 4.105877 2.642883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6332694 0.6210212 0.6170602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7632123442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107954292899E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151649 -0.000011126 -0.000164698 2 6 -0.000324533 0.000004864 -0.000453510 3 6 -0.000324690 -0.000005263 -0.000453683 4 6 -0.000151840 0.000010977 -0.000164747 5 6 0.000082354 -0.000009131 0.000170189 6 6 0.000082428 0.000009191 0.000170173 7 1 -0.000015011 -0.000001367 -0.000018734 8 1 -0.000015038 0.000001354 -0.000018737 9 1 0.000026117 0.000001890 0.000032900 10 1 0.000026123 -0.000001872 0.000032895 11 6 -0.000473104 -0.000018592 -0.000695936 12 1 -0.000046256 -0.000004138 -0.000067119 13 1 -0.000040992 -0.000002188 -0.000065978 14 6 -0.000473608 0.000018052 -0.000696514 15 1 -0.000046304 0.000004083 -0.000067181 16 16 0.000757891 -0.000002017 0.001369954 17 1 -0.000041055 0.000002143 -0.000066049 18 8 0.001002591 0.000001776 0.000857137 19 8 0.000126576 0.000001364 0.000299640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369954 RMS 0.000338722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 7.08669 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893295 1.416556 -0.111356 2 6 0 -0.787633 0.743950 -0.814868 3 6 0 -0.787786 -0.744521 -0.814493 4 6 0 -1.893622 -1.416545 -0.110700 5 6 0 -2.878369 -0.728849 0.498432 6 6 0 -2.878196 0.729370 0.498102 7 1 0 -1.876641 2.506725 -0.113212 8 1 0 -1.877229 -2.506718 -0.112065 9 1 0 -3.698359 -1.228682 1.012573 10 1 0 -3.698059 1.229630 1.012031 11 6 0 0.168950 1.471751 -1.416572 12 1 0 0.992490 1.049540 -1.975999 13 1 0 0.180055 2.552299 -1.414733 14 6 0 0.168685 -1.472821 -1.415773 15 1 0 0.992348 -1.051057 -1.975354 16 16 0 1.970139 -0.000034 0.626433 17 1 0 0.179570 -2.553369 -1.413387 18 8 0 1.556375 0.000986 1.968081 19 8 0 3.148902 0.000017 -0.140158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473030 0.000000 3 C 2.527213 1.488471 0.000000 4 C 2.833101 2.527213 1.473029 0.000000 5 C 2.438232 2.874904 2.468715 1.346734 0.000000 6 C 1.346734 2.468715 2.874904 2.438232 1.458219 7 H 1.090298 2.187609 3.499714 3.923307 3.441875 8 H 3.923307 3.499714 2.187608 1.090297 2.129743 9 H 3.393929 3.962720 3.470450 2.134036 1.089293 10 H 2.134036 3.470450 3.962720 3.393929 2.184334 11 C 2.441207 1.344170 2.487912 3.781767 4.218535 12 H 3.455337 2.147196 2.781571 4.229724 4.926361 13 H 2.699535 2.136910 3.487983 4.663943 4.876484 14 C 3.781767 2.487912 1.344170 2.441207 3.674535 15 H 4.229721 2.781566 2.147193 3.455335 4.604985 16 S 4.180572 3.199401 3.199481 4.180732 4.904649 17 H 4.663942 3.487982 2.136909 2.699535 4.041647 18 O 4.269440 3.713647 3.713972 4.270035 4.728581 19 O 5.237477 4.062632 4.062828 5.237801 6.104673 6 7 8 9 10 6 C 0.000000 7 H 2.129743 0.000000 8 H 3.441875 5.013443 0.000000 9 H 2.184334 4.305730 2.492931 0.000000 10 H 1.089293 2.492931 4.305730 2.458312 0.000000 11 C 3.674535 2.637112 4.660130 5.305579 4.572799 12 H 4.604986 3.718236 4.935232 6.010485 5.564351 13 H 4.041647 2.434345 5.614536 5.935464 4.762185 14 C 4.218535 4.660129 2.637112 4.572800 5.305580 15 H 4.926359 4.935229 3.718235 5.564351 6.010484 16 S 4.904574 4.650659 4.650923 5.812964 5.812850 17 H 4.876484 5.614535 2.434345 4.762186 5.935464 18 O 4.728297 4.732453 4.733415 5.480631 5.480207 19 O 6.104526 5.616084 5.616627 7.051487 7.051266 11 12 13 14 15 11 C 0.000000 12 H 1.081406 0.000000 13 H 1.080606 1.798153 0.000000 14 C 2.944572 2.711976 4.025136 0.000000 15 H 2.711970 2.100597 3.736079 1.081405 0.000000 16 S 3.095853 2.971541 3.726280 3.095956 2.971535 17 H 4.025135 3.736084 5.105668 1.080605 1.798154 18 O 3.942585 4.119854 4.454984 3.943128 4.120145 19 O 3.560246 3.020252 4.117370 3.560637 3.020501 16 17 18 19 16 S 0.000000 17 H 3.726463 0.000000 18 O 1.404001 4.455855 0.000000 19 O 1.406109 4.117988 2.642122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6226721 0.6180280 0.6156494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4615551701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109467884845E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142391 -0.000010787 -0.000153849 2 6 -0.000305882 0.000004908 -0.000424379 3 6 -0.000306041 -0.000005291 -0.000424561 4 6 -0.000142584 0.000010645 -0.000153911 5 6 0.000073011 -0.000008471 0.000150352 6 6 0.000073083 0.000008522 0.000150343 7 1 -0.000013898 -0.000001288 -0.000017120 8 1 -0.000013925 0.000001275 -0.000017125 9 1 0.000024017 0.000001783 0.000029523 10 1 0.000024023 -0.000001767 0.000029519 11 6 -0.000449058 -0.000016155 -0.000652200 12 1 -0.000044521 -0.000003376 -0.000063831 13 1 -0.000038851 -0.000001845 -0.000061282 14 6 -0.000449581 0.000015644 -0.000652797 15 1 -0.000044571 0.000003323 -0.000063894 16 16 0.000726629 -0.000002165 0.001305230 17 1 -0.000038916 0.000001804 -0.000061355 18 8 0.000961853 0.000001833 0.000811819 19 8 0.000107602 0.000001409 0.000269518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305230 RMS 0.000321025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004478296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 7.33109 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895683 1.416562 -0.114176 2 6 0 -0.793057 0.743944 -0.822450 3 6 0 -0.793213 -0.744521 -0.822078 4 6 0 -1.896014 -1.416554 -0.113521 5 6 0 -2.877299 -0.728856 0.501156 6 6 0 -2.877125 0.729378 0.500826 7 1 0 -1.879487 2.506731 -0.116846 8 1 0 -1.880081 -2.506728 -0.115701 9 1 0 -3.694626 -1.228668 1.019531 10 1 0 -3.694323 1.229620 1.018988 11 6 0 0.160959 1.471554 -1.428329 12 1 0 0.983236 1.048623 -1.989031 13 1 0 0.171836 2.552056 -1.427712 14 6 0 0.160685 -1.472633 -1.427540 15 1 0 0.983084 -1.050150 -1.988400 16 16 0 1.975052 -0.000049 0.635137 17 1 0 0.171336 -2.553136 -1.426383 18 8 0 1.569294 0.001012 1.979265 19 8 0 3.150372 0.000036 -0.136706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473041 0.000000 3 C 2.527221 1.488466 0.000000 4 C 2.833115 2.527221 1.473041 0.000000 5 C 2.438241 2.874916 2.468726 1.346728 0.000000 6 C 1.346728 2.468726 2.874916 2.438242 1.458234 7 H 1.090293 2.187607 3.499713 3.923321 3.441886 8 H 3.923321 3.499712 2.187607 1.090293 2.129738 9 H 3.393925 3.962725 3.470464 2.134037 1.089287 10 H 2.134037 3.470464 3.962726 3.393925 2.184332 11 C 2.441270 1.344118 2.487765 3.781669 4.218499 12 H 3.455233 2.146848 2.780812 4.229032 4.925870 13 H 2.699882 2.136968 3.487913 4.664008 4.876694 14 C 3.781669 2.487765 1.344117 2.441270 3.674564 15 H 4.229028 2.780807 2.146845 3.455231 4.604745 16 S 4.189373 3.215666 3.215743 4.189525 4.908607 17 H 4.664007 3.487912 2.136967 2.699882 4.041978 18 O 4.288630 3.739286 3.739623 4.289243 4.742332 19 O 5.241157 4.071151 4.071358 5.241495 6.104995 6 7 8 9 10 6 C 0.000000 7 H 2.129738 0.000000 8 H 3.441886 5.013459 0.000000 9 H 2.184332 4.305727 2.492942 0.000000 10 H 1.089287 2.492942 4.305727 2.458288 0.000000 11 C 3.674564 2.637233 4.659996 5.305540 4.572865 12 H 4.604746 3.718379 4.934417 6.009982 5.564215 13 H 4.041977 2.434821 5.614538 5.935689 4.762601 14 C 4.218499 4.659996 2.637233 4.572865 5.305540 15 H 4.925868 4.934413 3.718377 5.564214 6.009980 16 S 4.908535 4.659066 4.659318 5.813992 5.813883 17 H 4.876694 5.614537 2.434821 4.762602 5.935689 18 O 4.742040 4.750412 4.751403 5.490178 5.489743 19 O 6.104842 5.619911 5.620477 7.049864 7.049635 11 12 13 14 15 11 C 0.000000 12 H 1.081386 0.000000 13 H 1.080557 1.798266 0.000000 14 C 2.944187 2.710829 4.024705 0.000000 15 H 2.710823 2.098773 3.734754 1.081386 0.000000 16 S 3.116799 2.994940 3.744352 3.116900 2.994939 17 H 4.024704 3.734759 5.105193 1.080556 1.798267 18 O 3.969584 4.145881 4.479756 3.970156 4.146197 19 O 3.573547 3.037617 4.129307 3.573967 3.037894 16 17 18 19 16 S 0.000000 17 H 3.744530 0.000000 18 O 1.404038 4.480669 0.000000 19 O 1.406100 4.129965 2.641428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6122448 0.6150341 0.6142064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1610696619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110900690232E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.08D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134272 -0.000010408 -0.000144421 2 6 -0.000289344 0.000004953 -0.000398576 3 6 -0.000289508 -0.000005320 -0.000398774 4 6 -0.000134471 0.000010273 -0.000144493 5 6 0.000064565 -0.000007863 0.000133048 6 6 0.000064637 0.000007902 0.000133043 7 1 -0.000012921 -0.000001210 -0.000015723 8 1 -0.000012946 0.000001197 -0.000015727 9 1 0.000022123 0.000001683 0.000026583 10 1 0.000022128 -0.000001669 0.000026580 11 6 -0.000427663 -0.000014238 -0.000613460 12 1 -0.000042967 -0.000002754 -0.000060789 13 1 -0.000036943 -0.000001569 -0.000057170 14 6 -0.000428198 0.000013757 -0.000614065 15 1 -0.000043020 0.000002706 -0.000060854 16 16 0.000699002 -0.000002326 0.001247131 17 1 -0.000037004 0.000001529 -0.000057240 18 8 0.000925762 0.000001897 0.000771118 19 8 0.000091041 0.000001461 0.000243789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247131 RMS 0.000305344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004511870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 7.57549 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898067 1.416564 -0.116966 2 6 0 -0.798473 0.743937 -0.829955 3 6 0 -0.798633 -0.744521 -0.829586 4 6 0 -1.898401 -1.416559 -0.116313 5 6 0 -2.876314 -0.728862 0.503704 6 6 0 -2.876138 0.729384 0.503374 7 1 0 -1.882288 2.506734 -0.120367 8 1 0 -1.882887 -2.506733 -0.119223 9 1 0 -3.691028 -1.228655 1.026182 10 1 0 -3.690724 1.229611 1.025638 11 6 0 0.152945 1.471384 -1.439993 12 1 0 0.973866 1.047803 -2.002154 13 1 0 0.163602 2.551842 -1.440486 14 6 0 0.152660 -1.472472 -1.439217 15 1 0 0.973702 -1.049341 -2.001538 16 16 0 1.980026 -0.000067 0.643899 17 1 0 0.163087 -2.552933 -1.439174 18 8 0 1.582395 0.001040 1.990488 19 8 0 3.151711 0.000058 -0.133431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473053 0.000000 3 C 2.527226 1.488458 0.000000 4 C 2.833123 2.527225 1.473053 0.000000 5 C 2.438248 2.874927 2.468738 1.346723 0.000000 6 C 1.346723 2.468738 2.874928 2.438248 1.458246 7 H 1.090289 2.187606 3.499708 3.923328 3.441894 8 H 3.923328 3.499707 2.187605 1.090289 2.129733 9 H 3.393919 3.962731 3.470478 2.134038 1.089282 10 H 2.134037 3.470478 3.962732 3.393919 2.184329 11 C 2.441322 1.344069 2.487635 3.781582 4.218465 12 H 3.455129 2.146525 2.780124 4.228403 4.925419 13 H 2.700192 2.137021 3.487851 4.664065 4.876883 14 C 3.781582 2.487635 1.344069 2.441322 3.674586 15 H 4.228399 2.780119 2.146522 3.455127 4.604517 16 S 4.198257 3.232003 3.232076 4.198400 4.912722 17 H 4.664064 3.487850 2.137020 2.700192 4.042273 18 O 4.307979 3.765013 3.765365 4.308612 4.756404 19 O 5.244714 4.079517 4.079736 5.245067 6.105273 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441894 5.013467 0.000000 9 H 2.184329 4.305723 2.492952 0.000000 10 H 1.089282 2.492952 4.305723 2.458266 0.000000 11 C 3.674586 2.637335 4.659878 5.305503 4.572918 12 H 4.604519 3.718496 4.933680 6.009519 5.564079 13 H 4.042272 2.435244 5.614538 5.935890 4.762971 14 C 4.218466 4.659878 2.637335 4.572918 5.305503 15 H 4.925416 4.933675 3.718495 5.564077 6.009516 16 S 4.912655 4.667507 4.667744 5.815189 5.815087 17 H 4.876883 5.614538 2.435245 4.762972 5.935890 18 O 4.756103 4.768462 4.769485 5.500093 5.499646 19 O 6.105113 5.623588 5.624179 7.048228 7.047990 11 12 13 14 15 11 C 0.000000 12 H 1.081368 0.000000 13 H 1.080511 1.798370 0.000000 14 C 2.943856 2.709809 4.024330 0.000000 15 H 2.709802 2.097144 3.733573 1.081367 0.000000 16 S 3.137834 3.018606 3.762486 3.137932 3.018609 17 H 4.024329 3.733578 5.104775 1.080510 1.798371 18 O 3.996678 4.172194 4.504570 3.997281 4.172539 19 O 3.586713 3.054981 4.141110 3.587162 3.055289 16 17 18 19 16 S 0.000000 17 H 3.762656 0.000000 18 O 1.404070 4.505529 0.000000 19 O 1.406089 4.141811 2.640792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6019936 0.6127323 0.6120388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8618648278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112261989697E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.05D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127177 -0.000010022 -0.000136275 2 6 -0.000274756 0.000004994 -0.000375819 3 6 -0.000274916 -0.000005346 -0.000376016 4 6 -0.000127372 0.000009889 -0.000136356 5 6 0.000057046 -0.000007289 0.000118032 6 6 0.000057116 0.000007321 0.000118033 7 1 -0.000012075 -0.000001139 -0.000014527 8 1 -0.000012101 0.000001127 -0.000014533 9 1 0.000020433 0.000001589 0.000024042 10 1 0.000020438 -0.000001576 0.000024039 11 6 -0.000408509 -0.000012724 -0.000579006 12 1 -0.000041567 -0.000002253 -0.000057968 13 1 -0.000035234 -0.000001345 -0.000053560 14 6 -0.000409062 0.000012266 -0.000579630 15 1 -0.000041621 0.000002206 -0.000058033 16 16 0.000674237 -0.000002506 0.001194766 17 1 -0.000035301 0.000001309 -0.000053637 18 8 0.000893784 0.000001973 0.000734474 19 8 0.000076637 0.000001525 0.000221974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194766 RMS 0.000291409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004544663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 7.81990 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900449 1.416564 -0.119731 2 6 0 -0.803885 0.743929 -0.837387 3 6 0 -0.804048 -0.744519 -0.837022 4 6 0 -1.900786 -1.416561 -0.119079 5 6 0 -2.875412 -0.728867 0.506085 6 6 0 -2.875234 0.729390 0.505756 7 1 0 -1.885048 2.506733 -0.123787 8 1 0 -1.885654 -2.506735 -0.122645 9 1 0 -3.687562 -1.228643 1.032546 10 1 0 -3.687255 1.229602 1.032001 11 6 0 0.144910 1.471236 -1.451565 12 1 0 0.964392 1.047068 -2.015348 13 1 0 0.155357 2.551653 -1.453064 14 6 0 0.144614 -1.472334 -1.450803 15 1 0 0.964216 -1.048617 -2.014749 16 16 0 1.985058 -0.000087 0.652712 17 1 0 0.154826 -2.552753 -1.451770 18 8 0 1.595674 0.001071 2.001739 19 8 0 3.152928 0.000082 -0.130315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473065 0.000000 3 C 2.527227 1.488448 0.000000 4 C 2.833125 2.527227 1.473064 0.000000 5 C 2.438252 2.874938 2.468751 1.346718 0.000000 6 C 1.346718 2.468751 2.874939 2.438253 1.458257 7 H 1.090285 2.187605 3.499700 3.923329 3.441899 8 H 3.923328 3.499700 2.187605 1.090285 2.129727 9 H 3.393912 3.962737 3.470492 2.134039 1.089277 10 H 2.134038 3.470492 3.962737 3.393912 2.184326 11 C 2.441365 1.344025 2.487520 3.781503 4.218435 12 H 3.455025 2.146226 2.779499 4.227830 4.925004 13 H 2.700470 2.137070 3.487795 4.664115 4.877052 14 C 3.781503 2.487519 1.344025 2.441365 3.674604 15 H 4.227826 2.779493 2.146223 3.455023 4.604301 16 S 4.207223 3.248408 3.248477 4.207356 4.916990 17 H 4.664114 3.487794 2.137070 2.700470 4.042537 18 O 4.327485 3.790825 3.791192 4.328139 4.770786 19 O 5.248157 4.087741 4.087974 5.248527 6.105510 6 7 8 9 10 6 C 0.000000 7 H 2.129727 0.000000 8 H 3.441898 5.013468 0.000000 9 H 2.184325 4.305716 2.492961 0.000000 10 H 1.089277 2.492961 4.305716 2.458245 0.000000 11 C 3.674604 2.637419 4.659772 5.305468 4.572962 12 H 4.604304 3.718593 4.933012 6.009092 5.563944 13 H 4.042536 2.435621 5.614538 5.936069 4.763301 14 C 4.218436 4.659772 2.637419 4.572962 5.305469 15 H 4.925001 4.933007 3.718592 5.563942 6.009089 16 S 4.916927 4.675983 4.676203 5.816549 5.816453 17 H 4.877052 5.614537 2.435622 4.763302 5.936070 18 O 4.770475 4.786609 4.787666 5.510364 5.509902 19 O 6.105344 5.627126 5.627744 7.046582 7.046333 11 12 13 14 15 11 C 0.000000 12 H 1.081351 0.000000 13 H 1.080469 1.798465 0.000000 14 C 2.943570 2.708899 4.024002 0.000000 15 H 2.708892 2.095685 3.732518 1.081350 0.000000 16 S 3.158942 3.042505 3.780671 3.159038 3.042512 17 H 4.024001 3.732523 5.104406 1.080468 1.798466 18 O 4.023856 4.198763 4.529420 4.024493 4.199138 19 O 3.599746 3.072331 4.152784 3.600229 3.072673 16 17 18 19 16 S 0.000000 17 H 3.780833 0.000000 18 O 1.404100 4.530429 0.000000 19 O 1.406077 4.153532 2.640208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5919229 0.6112251 0.6090450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5640494011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000352 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113559809587E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121038 -0.000009647 -0.000129255 2 6 -0.000261825 0.000005023 -0.000355699 3 6 -0.000261989 -0.000005366 -0.000355910 4 6 -0.000121235 0.000009520 -0.000129347 5 6 0.000050460 -0.000006805 0.000105033 6 6 0.000050530 0.000006831 0.000105042 7 1 -0.000011344 -0.000001074 -0.000013513 8 1 -0.000011372 0.000001064 -0.000013523 9 1 0.000018941 0.000001505 0.000021841 10 1 0.000018946 -0.000001493 0.000021838 11 6 -0.000391301 -0.000011534 -0.000548268 12 1 -0.000040287 -0.000001845 -0.000055345 13 1 -0.000033690 -0.000001165 -0.000050367 14 6 -0.000391874 0.000011102 -0.000548914 15 1 -0.000040343 0.000001800 -0.000055411 16 16 0.000651722 -0.000002693 0.001147348 17 1 -0.000033763 0.000001131 -0.000050447 18 8 0.000865374 0.000002053 0.000701308 19 8 0.000064089 0.000001595 0.000203588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147348 RMS 0.000278970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004592746 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.06430 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902832 1.416561 -0.122477 2 6 0 -0.809293 0.743919 -0.844751 3 6 0 -0.809461 -0.744516 -0.844391 4 6 0 -1.903174 -1.416562 -0.121827 5 6 0 -2.874587 -0.728872 0.508313 6 6 0 -2.874408 0.729395 0.507984 7 1 0 -1.887776 2.506729 -0.127121 8 1 0 -1.888389 -2.506734 -0.125981 9 1 0 -3.684218 -1.228632 1.038644 10 1 0 -3.683909 1.229595 1.038097 11 6 0 0.136859 1.471107 -1.463044 12 1 0 0.954826 1.046408 -2.028592 13 1 0 0.147107 2.551484 -1.465454 14 6 0 0.136552 -1.472215 -1.462296 15 1 0 0.954637 -1.047968 -2.028011 16 16 0 1.990141 -0.000109 0.661569 17 1 0 0.146559 -2.552594 -1.464182 18 8 0 1.609127 0.001105 2.013012 19 8 0 3.154030 0.000108 -0.127340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473076 0.000000 3 C 2.527226 1.488435 0.000000 4 C 2.833123 2.527226 1.473075 0.000000 5 C 2.438255 2.874949 2.468765 1.346714 0.000000 6 C 1.346714 2.468765 2.874950 2.438255 1.458267 7 H 1.090282 2.187605 3.499690 3.923324 3.441901 8 H 3.923324 3.499690 2.187604 1.090281 2.129721 9 H 3.393904 3.962742 3.470506 2.134040 1.089272 10 H 2.134040 3.470506 3.962742 3.393904 2.184322 11 C 2.441400 1.343984 2.487416 3.781432 4.218408 12 H 3.454924 2.145949 2.778930 4.227308 4.924623 13 H 2.700720 2.137116 3.487744 4.664158 4.877205 14 C 3.781432 2.487416 1.343984 2.441400 3.674618 15 H 4.227303 2.778923 2.145946 3.454922 4.604098 16 S 4.216268 3.264875 3.264938 4.216390 4.921398 17 H 4.664158 3.487743 2.137115 2.700720 4.042774 18 O 4.347147 3.816719 3.817102 4.347824 4.785465 19 O 5.251497 4.095835 4.096082 5.251885 6.105710 6 7 8 9 10 6 C 0.000000 7 H 2.129721 0.000000 8 H 3.441901 5.013463 0.000000 9 H 2.184322 4.305708 2.492970 0.000000 10 H 1.089272 2.492970 4.305709 2.458226 0.000000 11 C 3.674618 2.637490 4.659677 5.305437 4.572998 12 H 4.604101 3.718672 4.932405 6.008699 5.563813 13 H 4.042773 2.435958 5.614535 5.936230 4.763596 14 C 4.218408 4.659677 2.637490 4.572998 5.305437 15 H 4.924619 4.932400 3.718672 5.563811 6.008696 16 S 4.921341 4.684497 4.684699 5.818058 5.817971 17 H 4.877205 5.614535 2.435959 4.763597 5.936231 18 O 4.785144 4.804858 4.805952 5.520973 5.520496 19 O 6.105535 5.630538 5.631186 7.044924 7.044664 11 12 13 14 15 11 C 0.000000 12 H 1.081335 0.000000 13 H 1.080428 1.798552 0.000000 14 C 2.943322 2.708085 4.023714 0.000000 15 H 2.708078 2.094375 3.731572 1.081334 0.000000 16 S 3.180112 3.066601 3.798898 3.180203 3.066613 17 H 4.023713 3.731577 5.104079 1.080427 1.798554 18 O 4.051105 4.225558 4.554302 4.051780 4.225965 19 O 3.612653 3.089660 4.164331 3.613173 3.090039 16 17 18 19 16 S 0.000000 17 H 3.799051 0.000000 18 O 1.404127 4.555367 0.000000 19 O 1.406064 4.165131 2.639666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5820360 0.6096865 0.6060525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2677294940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114800984115E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115686 -0.000009289 -0.000123226 2 6 -0.000250367 0.000005027 -0.000337852 3 6 -0.000250532 -0.000005359 -0.000338073 4 6 -0.000115887 0.000009166 -0.000123330 5 6 0.000044741 -0.000006367 0.000093797 6 6 0.000044808 0.000006387 0.000093810 7 1 -0.000010718 -0.000001020 -0.000012653 8 1 -0.000010747 0.000001010 -0.000012664 9 1 0.000017632 0.000001428 0.000019931 10 1 0.000017638 -0.000001418 0.000019931 11 6 -0.000375700 -0.000010592 -0.000520679 12 1 -0.000039104 -0.000001514 -0.000052896 13 1 -0.000032292 -0.000001019 -0.000047532 14 6 -0.000376299 0.000010183 -0.000521349 15 1 -0.000039162 0.000001470 -0.000052964 16 16 0.000630992 -0.000002902 0.001104182 17 1 -0.000032366 0.000000987 -0.000047614 18 8 0.000839937 0.000002149 0.000671092 19 8 0.000053113 0.000001672 0.000188089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104182 RMS 0.000267791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004655928 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.30870 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905219 1.416556 -0.125210 2 6 0 -0.814700 0.743909 -0.852052 3 6 0 -0.814872 -0.744512 -0.851697 4 6 0 -1.905565 -1.416560 -0.124562 5 6 0 -2.873834 -0.728875 0.510398 6 6 0 -2.873653 0.729400 0.510069 7 1 0 -1.890479 2.506722 -0.130384 8 1 0 -1.891099 -2.506731 -0.129248 9 1 0 -3.680985 -1.228621 1.044497 10 1 0 -3.680674 1.229588 1.043950 11 6 0 0.128797 1.470994 -1.474430 12 1 0 0.945182 1.045811 -2.041869 13 1 0 0.138857 2.551333 -1.477667 14 6 0 0.128477 -1.472111 -1.473697 15 1 0 0.944978 -1.047382 -2.041307 16 16 0 1.995269 -0.000134 0.670463 17 1 0 0.138289 -2.552453 -1.476417 18 8 0 1.622751 0.001142 2.024300 19 8 0 3.155024 0.000136 -0.124490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473087 0.000000 3 C 2.527223 1.488421 0.000000 4 C 2.833116 2.527222 1.473087 0.000000 5 C 2.438255 2.874960 2.468779 1.346710 0.000000 6 C 1.346710 2.468779 2.874961 2.438256 1.458275 7 H 1.090278 2.187605 3.499678 3.923315 3.441901 8 H 3.923315 3.499677 2.187604 1.090278 2.129715 9 H 3.393895 3.962747 3.470521 2.134042 1.089266 10 H 2.134042 3.470521 3.962748 3.393896 2.184318 11 C 2.441429 1.343947 2.487323 3.781367 4.218383 12 H 3.454825 2.145692 2.778409 4.226830 4.924272 13 H 2.700945 2.137158 3.487697 4.664196 4.877343 14 C 3.781367 2.487322 1.343947 2.441430 3.674629 15 H 4.226825 2.778402 2.145688 3.454823 4.603908 16 S 4.225389 3.281399 3.281457 4.225498 4.925936 17 H 4.664195 3.487696 2.137158 2.700945 4.042988 18 O 4.366963 3.842691 3.843093 4.367666 4.800427 19 O 5.254741 4.103810 4.104072 5.255149 6.105872 6 7 8 9 10 6 C 0.000000 7 H 2.129715 0.000000 8 H 3.441901 5.013454 0.000000 9 H 2.184318 4.305700 2.492977 0.000000 10 H 1.089266 2.492977 4.305700 2.458209 0.000000 11 C 3.674629 2.637549 4.659591 5.305408 4.573028 12 H 4.603911 3.718737 4.931852 6.008337 5.563686 13 H 4.042987 2.436260 5.614532 5.936376 4.763862 14 C 4.218384 4.659591 2.637550 4.573029 5.305408 15 H 4.924268 4.931846 3.718737 5.563683 6.008333 16 S 4.925885 4.693051 4.693232 5.819703 5.819626 17 H 4.877343 5.614531 2.436262 4.763864 5.936376 18 O 4.800094 4.823213 4.824349 5.531903 5.531409 19 O 6.105689 5.633836 5.634516 7.043252 7.042981 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.080391 1.798633 0.000000 14 C 2.943105 2.707353 4.023459 0.000000 15 H 2.707346 2.093194 3.730720 1.081319 0.000000 16 S 3.201328 3.090862 3.817160 3.201414 3.090879 17 H 4.023458 3.730726 5.103786 1.080390 1.798634 18 O 4.078416 4.252548 4.579213 4.079132 4.252992 19 O 3.625440 3.106957 4.175759 3.625999 3.107376 16 17 18 19 16 S 0.000000 17 H 3.817302 0.000000 18 O 1.404154 4.580338 0.000000 19 O 1.406052 4.176615 2.639159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5723346 0.6081172 0.6030626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9730068924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115991240860E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111009 -0.000008965 -0.000117985 2 6 -0.000240106 0.000005024 -0.000321920 3 6 -0.000240277 -0.000005346 -0.000322153 4 6 -0.000111212 0.000008846 -0.000118096 5 6 0.000039802 -0.000006010 0.000084030 6 6 0.000039874 0.000006023 0.000084055 7 1 -0.000010180 -0.000000971 -0.000011926 8 1 -0.000010208 0.000000962 -0.000011939 9 1 0.000016487 0.000001363 0.000018270 10 1 0.000016492 -0.000001353 0.000018268 11 6 -0.000361450 -0.000009842 -0.000495743 12 1 -0.000037996 -0.000001248 -0.000050602 13 1 -0.000031009 -0.000000902 -0.000044994 14 6 -0.000362070 0.000009454 -0.000496437 15 1 -0.000038057 0.000001206 -0.000050670 16 16 0.000611664 -0.000003130 0.001064620 17 1 -0.000031087 0.000000873 -0.000045081 18 8 0.000816919 0.000002258 0.000643329 19 8 0.000043424 0.000001757 0.000174974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064620 RMS 0.000257658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004740471 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 8.55311 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907613 1.416550 -0.127935 2 6 0 -0.820108 0.743898 -0.859296 3 6 0 -0.820285 -0.744507 -0.858945 4 6 0 -1.907964 -1.416556 -0.127290 5 6 0 -2.873146 -0.728879 0.512352 6 6 0 -2.872963 0.729403 0.512024 7 1 0 -1.893163 2.506714 -0.133591 8 1 0 -1.893791 -2.506726 -0.132459 9 1 0 -3.677854 -1.228611 1.050127 10 1 0 -3.677541 1.229581 1.049579 11 6 0 0.120725 1.470893 -1.485723 12 1 0 0.935469 1.045270 -2.055160 13 1 0 0.130610 2.551196 -1.489711 14 6 0 0.120392 -1.472020 -1.485007 15 1 0 0.935250 -1.046852 -2.054619 16 16 0 2.000437 -0.000163 0.679388 17 1 0 0.130021 -2.552326 -1.488486 18 8 0 1.636542 0.001182 2.035596 19 8 0 3.155916 0.000167 -0.121747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473098 0.000000 3 C 2.527217 1.488405 0.000000 4 C 2.833106 2.527217 1.473097 0.000000 5 C 2.438255 2.874970 2.468794 1.346707 0.000000 6 C 1.346707 2.468794 2.874971 2.438255 1.458282 7 H 1.090275 2.187605 3.499664 3.923303 3.441899 8 H 3.923303 3.499663 2.187604 1.090274 2.129709 9 H 3.393886 3.962752 3.470536 2.134044 1.089261 10 H 2.134044 3.470536 3.962752 3.393887 2.184314 11 C 2.441454 1.343912 2.487237 3.781307 4.218361 12 H 3.454730 2.145453 2.777932 4.226391 4.923949 13 H 2.701149 2.137198 3.487653 4.664229 4.877468 14 C 3.781307 2.487237 1.343912 2.441454 3.674639 15 H 4.226385 2.777924 2.145449 3.454728 4.603730 16 S 4.234583 3.297976 3.298028 4.234677 4.930592 17 H 4.664228 3.487652 2.137197 2.701150 4.043183 18 O 4.386931 3.868741 3.869163 4.387662 4.815656 19 O 5.257898 4.111676 4.111955 5.258328 6.105995 6 7 8 9 10 6 C 0.000000 7 H 2.129709 0.000000 8 H 3.441899 5.013440 0.000000 9 H 2.184313 4.305690 2.492984 0.000000 10 H 1.089261 2.492984 4.305690 2.458192 0.000000 11 C 3.674639 2.637600 4.659512 5.305381 4.573054 12 H 4.603734 3.718791 4.931345 6.008003 5.563564 13 H 4.043182 2.436533 5.614526 5.936507 4.764103 14 C 4.218361 4.659512 2.637600 4.573055 5.305382 15 H 4.923944 4.931339 3.718791 5.563562 6.007998 16 S 4.930548 4.701647 4.701804 5.821471 5.821404 17 H 4.877469 5.614526 2.436535 4.764104 5.936508 18 O 4.815311 4.841682 4.842862 5.543135 5.542623 19 O 6.105803 5.637030 5.637745 7.041562 7.041278 11 12 13 14 15 11 C 0.000000 12 H 1.081305 0.000000 13 H 1.080356 1.798707 0.000000 14 C 2.942913 2.706691 4.023232 0.000000 15 H 2.706683 2.092122 3.729948 1.081305 0.000000 16 S 3.222581 3.115259 3.835449 3.222660 3.115280 17 H 4.023230 3.729955 5.103522 1.080354 1.798709 18 O 4.105781 4.279709 4.604149 4.106542 4.280192 19 O 3.638110 3.124213 4.187069 3.638711 3.124675 16 17 18 19 16 S 0.000000 17 H 3.835579 0.000000 18 O 1.404180 4.605340 0.000000 19 O 1.406040 4.187987 2.638679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5628197 0.6065180 0.6000766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6799799833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117135281326E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106861 -0.000008666 -0.000113411 2 6 -0.000230854 0.000005000 -0.000307571 3 6 -0.000231028 -0.000005314 -0.000307815 4 6 -0.000107068 0.000008552 -0.000113537 5 6 0.000035549 -0.000005684 0.000075523 6 6 0.000035618 0.000005693 0.000075550 7 1 -0.000009710 -0.000000931 -0.000011305 8 1 -0.000009739 0.000000921 -0.000011318 9 1 0.000015485 0.000001303 0.000016810 10 1 0.000015490 -0.000001295 0.000016810 11 6 -0.000348273 -0.000009246 -0.000472991 12 1 -0.000036945 -0.000001029 -0.000048445 13 1 -0.000029820 -0.000000808 -0.000042698 14 6 -0.000348919 0.000008879 -0.000473713 15 1 -0.000037009 0.000000990 -0.000048516 16 16 0.000593397 -0.000003367 0.001028042 17 1 -0.000029900 0.000000780 -0.000042786 18 8 0.000795816 0.000002372 0.000617580 19 8 0.000034772 0.000001849 0.000163789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028042 RMS 0.000248375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004845236 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 8.79751 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910015 1.416542 -0.130656 2 6 0 -0.825518 0.743886 -0.866488 3 6 0 -0.825700 -0.744502 -0.866143 4 6 0 -1.910371 -1.416551 -0.130014 5 6 0 -2.872518 -0.728881 0.514186 6 6 0 -2.872334 0.729407 0.513858 7 1 0 -1.895834 2.506705 -0.136755 8 1 0 -1.896471 -2.506719 -0.135627 9 1 0 -3.674814 -1.228601 1.055554 10 1 0 -3.674499 1.229575 1.055006 11 6 0 0.112649 1.470802 -1.496924 12 1 0 0.925700 1.044775 -2.068450 13 1 0 0.122370 2.551071 -1.501594 14 6 0 0.112301 -1.471939 -1.496227 15 1 0 0.925465 -1.046368 -2.067930 16 16 0 2.005637 -0.000194 0.688340 17 1 0 0.121759 -2.552210 -1.500395 18 8 0 1.650495 0.001226 2.046895 19 8 0 3.156708 0.000202 -0.119100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473108 0.000000 3 C 2.527210 1.488387 0.000000 4 C 2.833093 2.527209 1.473108 0.000000 5 C 2.438253 2.874980 2.468809 1.346704 0.000000 6 C 1.346704 2.468809 2.874981 2.438253 1.458288 7 H 1.090272 2.187605 3.499648 3.923288 3.441896 8 H 3.923288 3.499647 2.187604 1.090271 2.129703 9 H 3.393876 3.962756 3.470551 2.134047 1.089256 10 H 2.134047 3.470551 3.962757 3.393877 2.184310 11 C 2.441475 1.343881 2.487158 3.781251 4.218340 12 H 3.454640 2.145231 2.777491 4.225986 4.923650 13 H 2.701335 2.137234 3.487611 4.664257 4.877582 14 C 3.781251 2.487158 1.343881 2.441476 3.674648 15 H 4.225979 2.777483 2.145226 3.454637 4.603564 16 S 4.243846 3.314602 3.314647 4.243924 4.935354 17 H 4.664256 3.487610 2.137233 2.701336 4.043360 18 O 4.407049 3.894867 3.895310 4.407811 4.831139 19 O 5.260972 4.119439 4.119736 5.261425 6.106077 6 7 8 9 10 6 C 0.000000 7 H 2.129703 0.000000 8 H 3.441896 5.013424 0.000000 9 H 2.184309 4.305680 2.492990 0.000000 10 H 1.089256 2.492991 4.305680 2.458176 0.000000 11 C 3.674648 2.637643 4.659439 5.305356 4.573076 12 H 4.603568 3.718836 4.930879 6.007693 5.563449 13 H 4.043359 2.436781 5.614519 5.936626 4.764322 14 C 4.218341 4.659439 2.637644 4.573077 5.305357 15 H 4.923645 4.930871 3.718836 5.563446 6.007688 16 S 4.935318 4.710287 4.710418 5.823346 5.823291 17 H 4.877583 5.614519 2.436784 4.764324 5.936628 18 O 4.830779 4.860268 4.861497 5.554652 5.554120 19 O 6.105875 5.640128 5.640881 7.039848 7.039550 11 12 13 14 15 11 C 0.000000 12 H 1.081292 0.000000 13 H 1.080323 1.798775 0.000000 14 C 2.942741 2.706087 4.023026 0.000000 15 H 2.706079 2.091144 3.729245 1.081291 0.000000 16 S 3.243858 3.139764 3.853759 3.243931 3.139790 17 H 4.023024 3.729251 5.103281 1.080321 1.798777 18 O 4.133192 4.307016 4.629108 4.134001 4.307541 19 O 3.650666 3.141416 4.198265 3.651313 3.141925 16 17 18 19 16 S 0.000000 17 H 3.853874 0.000000 18 O 1.404208 4.630371 0.000000 19 O 1.406030 4.199249 2.638221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5534914 0.6048900 0.5970955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3887401947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118236899486E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.87D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103151 -0.000008395 -0.000109347 2 6 -0.000222366 0.000004977 -0.000294482 3 6 -0.000222545 -0.000005283 -0.000294739 4 6 -0.000103363 0.000008285 -0.000109483 5 6 0.000031894 -0.000005425 0.000068031 6 6 0.000031961 0.000005430 0.000068063 7 1 -0.000009303 -0.000000896 -0.000010773 8 1 -0.000009333 0.000000886 -0.000010788 9 1 0.000014604 0.000001252 0.000015517 10 1 0.000014610 -0.000001244 0.000015517 11 6 -0.000335963 -0.000008766 -0.000452027 12 1 -0.000035925 -0.000000853 -0.000046393 13 1 -0.000028710 -0.000000733 -0.000040612 14 6 -0.000336635 0.000008419 -0.000452774 15 1 -0.000035993 0.000000816 -0.000046465 16 16 0.000575907 -0.000003628 0.000993896 17 1 -0.000028795 0.000000707 -0.000040706 18 8 0.000776186 0.000002499 0.000593427 19 8 0.000026920 0.000001952 0.000154139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993896 RMS 0.000239768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973605 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.04192 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912427 1.416533 -0.133380 2 6 0 -0.830932 0.743873 -0.873632 3 6 0 -0.831119 -0.744495 -0.873293 4 6 0 -1.912788 -1.416545 -0.132741 5 6 0 -2.871944 -0.728884 0.515909 6 6 0 -2.871757 0.729409 0.515582 7 1 0 -1.898498 2.506694 -0.139886 8 1 0 -1.899143 -2.506711 -0.138763 9 1 0 -3.671855 -1.228592 1.060795 10 1 0 -3.671537 1.229569 1.060247 11 6 0 0.104571 1.470719 -1.508035 12 1 0 0.915886 1.044321 -2.081724 13 1 0 0.114141 2.550955 -1.513325 14 6 0 0.104207 -1.471865 -1.507357 15 1 0 0.915632 -1.045924 -2.081228 16 16 0 2.010866 -0.000230 0.697315 17 1 0 0.113506 -2.552104 -1.512155 18 8 0 1.664609 0.001274 2.058192 19 8 0 3.157403 0.000239 -0.116536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473118 0.000000 3 C 2.527200 1.488368 0.000000 4 C 2.833079 2.527200 1.473118 0.000000 5 C 2.438250 2.874990 2.468824 1.346702 0.000000 6 C 1.346702 2.468824 2.874991 2.438251 1.458293 7 H 1.090269 2.187606 3.499630 3.923272 3.441892 8 H 3.923271 3.499629 2.187605 1.090268 2.129697 9 H 3.393866 3.962760 3.470565 2.134050 1.089250 10 H 2.134050 3.470565 3.962761 3.393867 2.184305 11 C 2.441494 1.343852 2.487084 3.781199 4.218322 12 H 3.454553 2.145023 2.777084 4.225611 4.923373 13 H 2.701507 2.137268 3.487571 4.664281 4.877688 14 C 3.781199 2.487084 1.343852 2.441495 3.674656 15 H 4.225603 2.777075 2.145019 3.454550 4.603408 16 S 4.253175 3.331273 3.331309 4.253235 4.940210 17 H 4.664280 3.487569 2.137267 2.701508 4.043524 18 O 4.427316 3.921067 3.921534 4.428112 4.846863 19 O 5.263966 4.127105 4.127422 5.264444 6.106114 6 7 8 9 10 6 C 0.000000 7 H 2.129697 0.000000 8 H 3.441892 5.013405 0.000000 9 H 2.184304 4.305669 2.492997 0.000000 10 H 1.089250 2.492997 4.305670 2.458161 0.000000 11 C 3.674656 2.637681 4.659370 5.305333 4.573097 12 H 4.603412 3.718874 4.930447 6.007405 5.563339 13 H 4.043523 2.437008 5.614510 5.936736 4.764524 14 C 4.218323 4.659370 2.637682 4.573098 5.305334 15 H 4.923367 4.930439 3.718874 5.563336 6.007399 16 S 4.940183 4.718972 4.719073 5.825316 5.825275 17 H 4.877688 5.614510 2.437011 4.764526 5.936737 18 O 4.846488 4.878976 4.880259 5.566437 5.565883 19 O 6.105901 5.643137 5.643930 7.038103 7.037790 11 12 13 14 15 11 C 0.000000 12 H 1.081280 0.000000 13 H 1.080292 1.798839 0.000000 14 C 2.942584 2.705533 4.022837 0.000000 15 H 2.705525 2.090245 3.728598 1.081279 0.000000 16 S 3.265152 3.164352 3.872085 3.265216 3.164383 17 H 4.022835 3.728605 5.103060 1.080290 1.798841 18 O 4.160644 4.334447 4.654090 4.161506 4.335019 19 O 3.663108 3.158555 4.209348 3.663806 3.159115 16 17 18 19 16 S 0.000000 17 H 3.872183 0.000000 18 O 1.404236 4.655431 0.000000 19 O 1.406023 4.210406 2.637778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5443492 0.6032342 0.5941207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0993746073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119299083005E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099767 -0.000008147 -0.000105696 2 6 -0.000214492 0.000004928 -0.000282402 3 6 -0.000214677 -0.000005226 -0.000282673 4 6 -0.000099984 0.000008040 -0.000105843 5 6 0.000028724 -0.000005188 0.000061377 6 6 0.000028794 0.000005189 0.000061418 7 1 -0.000008937 -0.000000865 -0.000010304 8 1 -0.000008968 0.000000856 -0.000010321 9 1 0.000013824 0.000001208 0.000014362 10 1 0.000013829 -0.000001201 0.000014363 11 6 -0.000324280 -0.000008368 -0.000432472 12 1 -0.000034929 -0.000000709 -0.000044436 13 1 -0.000027662 -0.000000672 -0.000038689 14 6 -0.000324983 0.000008042 -0.000433251 15 1 -0.000035001 0.000000674 -0.000044512 16 16 0.000558952 -0.000003905 0.000961671 17 1 -0.000027749 0.000000648 -0.000038786 18 8 0.000757636 0.000002638 0.000570519 19 8 0.000019669 0.000002059 0.000145677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961671 RMS 0.000231685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005121967 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.28632 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914850 1.416524 -0.136109 2 6 0 -0.836349 0.743860 -0.880732 3 6 0 -0.836543 -0.744488 -0.880399 4 6 0 -1.915217 -1.416539 -0.135474 5 6 0 -2.871418 -0.728886 0.517529 6 6 0 -2.871229 0.729412 0.517203 7 1 0 -1.901159 2.506682 -0.142994 8 1 0 -1.901813 -2.506702 -0.141877 9 1 0 -3.668968 -1.228584 1.065865 10 1 0 -3.668647 1.229563 1.065316 11 6 0 0.096494 1.470642 -1.519055 12 1 0 0.906035 1.043899 -2.094968 13 1 0 0.105925 2.550848 -1.524911 14 6 0 0.096113 -1.471797 -1.518398 15 1 0 0.905761 -1.045514 -2.094498 16 16 0 2.016117 -0.000269 0.706311 17 1 0 0.105264 -2.552006 -1.523772 18 8 0 1.678882 0.001327 2.069483 19 8 0 3.158000 0.000280 -0.114047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473128 0.000000 3 C 2.527190 1.488348 0.000000 4 C 2.833062 2.527189 1.473127 0.000000 5 C 2.438246 2.874999 2.468839 1.346700 0.000000 6 C 1.346700 2.468839 2.875000 2.438247 1.458297 7 H 1.090266 2.187606 3.499612 3.923253 3.441888 8 H 3.923252 3.499611 2.187605 1.090265 2.129691 9 H 3.393856 3.962764 3.470580 2.134053 1.089245 10 H 2.134053 3.470580 3.962765 3.393858 2.184300 11 C 2.441511 1.343825 2.487014 3.781149 4.218305 12 H 3.454471 2.144830 2.776704 4.225261 4.923115 13 H 2.701665 2.137300 3.487532 4.664301 4.877785 14 C 3.781149 2.487014 1.343825 2.441511 3.674664 15 H 4.225253 2.776695 2.144825 3.454468 4.603262 16 S 4.262567 3.347984 3.348011 4.262606 4.945151 17 H 4.664300 3.487530 2.137299 2.701666 4.043676 18 O 4.447732 3.947342 3.947835 4.448564 4.862818 19 O 5.266882 4.134676 4.135015 5.267387 6.106100 6 7 8 9 10 6 C 0.000000 7 H 2.129692 0.000000 8 H 3.441887 5.013385 0.000000 9 H 2.184299 4.305659 2.493003 0.000000 10 H 1.089245 2.493003 4.305659 2.458147 0.000000 11 C 3.674663 2.637715 4.659305 5.305312 4.573115 12 H 4.603267 3.718907 4.930046 6.007137 5.563235 13 H 4.043675 2.437218 5.614500 5.936837 4.764710 14 C 4.218306 4.659305 2.637716 4.573117 5.305313 15 H 4.923109 4.930037 3.718908 5.563232 6.007130 16 S 4.945134 4.727703 4.727770 5.827368 5.827342 17 H 4.877786 5.614499 2.437221 4.764713 5.936838 18 O 4.862427 4.897810 4.899153 5.578479 5.577901 19 O 6.105876 5.646059 5.646897 7.036319 7.035990 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080263 1.798898 0.000000 14 C 2.942439 2.705021 4.022662 0.000000 15 H 2.705011 2.089413 3.728000 1.081268 0.000000 16 S 3.286454 3.189002 3.890421 3.286509 3.189037 17 H 4.022660 3.728007 5.102854 1.080261 1.798900 18 O 4.188130 4.361983 4.679093 4.189050 4.362605 19 O 3.675436 3.175616 4.220319 3.676189 3.176232 16 17 18 19 16 S 0.000000 17 H 3.890500 0.000000 18 O 1.404267 4.680519 0.000000 19 O 1.406018 4.221455 2.637347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5353923 0.6015518 0.5911533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8119646545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120324120883E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096633 -0.000007922 -0.000102346 2 6 -0.000207056 0.000004878 -0.000271089 3 6 -0.000207250 -0.000005171 -0.000271372 4 6 -0.000096850 0.000007820 -0.000102505 5 6 0.000025963 -0.000004999 0.000055404 6 6 0.000026034 0.000004996 0.000055451 7 1 -0.000008607 -0.000000837 -0.000009892 8 1 -0.000008640 0.000000830 -0.000009914 9 1 0.000013123 0.000001167 0.000013310 10 1 0.000013128 -0.000001161 0.000013312 11 6 -0.000313065 -0.000008042 -0.000414023 12 1 -0.000033940 -0.000000589 -0.000042553 13 1 -0.000026656 -0.000000624 -0.000036896 14 6 -0.000313799 0.000007734 -0.000414834 15 1 -0.000034015 0.000000556 -0.000042633 16 16 0.000542332 -0.000004198 0.000930925 17 1 -0.000026747 0.000000601 -0.000036998 18 8 0.000739830 0.000002785 0.000548545 19 8 0.000012848 0.000002177 0.000138109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930925 RMS 0.000223994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005294464 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.53073 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917285 1.416513 -0.138847 2 6 0 -0.841771 0.743846 -0.887791 3 6 0 -0.841970 -0.744481 -0.887465 4 6 0 -1.917658 -1.416531 -0.138217 5 6 0 -2.870937 -0.728887 0.519052 6 6 0 -2.870746 0.729414 0.518727 7 1 0 -1.903821 2.506669 -0.146089 8 1 0 -1.904485 -2.506693 -0.144978 9 1 0 -3.666146 -1.228575 1.070775 10 1 0 -3.665823 1.229557 1.070227 11 6 0 0.088422 1.470569 -1.529984 12 1 0 0.896158 1.043506 -2.108171 13 1 0 0.097726 2.550746 -1.536358 14 6 0 0.088022 -1.471734 -1.529351 15 1 0 0.895863 -1.045131 -2.107728 16 16 0 2.021386 -0.000313 0.715326 17 1 0 0.097037 -2.551913 -1.535253 18 8 0 1.693312 0.001385 2.080765 19 8 0 3.158499 0.000325 -0.111628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473137 0.000000 3 C 2.527178 1.488326 0.000000 4 C 2.833045 2.527177 1.473136 0.000000 5 C 2.438242 2.875007 2.468854 1.346699 0.000000 6 C 1.346698 2.468854 2.875008 2.438243 1.458301 7 H 1.090263 2.187606 3.499592 3.923233 3.441882 8 H 3.923232 3.499591 2.187605 1.090262 2.129685 9 H 3.393846 3.962767 3.470594 2.134057 1.089240 10 H 2.134056 3.470594 3.962768 3.393848 2.184295 11 C 2.441526 1.343800 2.486948 3.781102 4.218290 12 H 3.454394 2.144649 2.776348 4.224934 4.922874 13 H 2.701813 2.137330 3.487493 4.664318 4.877875 14 C 3.781102 2.486947 1.343800 2.441527 3.674672 15 H 4.224925 2.776338 2.144644 3.454390 4.603125 16 S 4.272018 3.364732 3.364749 4.272034 4.950168 17 H 4.664317 3.487491 2.137329 2.701814 4.043818 18 O 4.468297 3.973691 3.974213 4.469169 4.878997 19 O 5.269717 4.142151 4.142513 5.270253 6.106030 6 7 8 9 10 6 C 0.000000 7 H 2.129686 0.000000 8 H 3.441882 5.013363 0.000000 9 H 2.184294 4.305648 2.493008 0.000000 10 H 1.089240 2.493009 4.305648 2.458133 0.000000 11 C 3.674671 2.637746 4.659242 5.305291 4.573133 12 H 4.603131 3.718937 4.929670 6.006885 5.563137 13 H 4.043816 2.437413 5.614488 5.936931 4.764885 14 C 4.218291 4.659243 2.637747 4.573134 5.305293 15 H 4.922867 4.929660 3.718938 5.563134 6.006878 16 S 4.950162 4.736480 4.736510 5.829493 5.829484 17 H 4.877876 5.614487 2.437416 4.764887 5.936932 18 O 4.878587 4.916777 4.918184 5.590767 5.590163 19 O 6.105793 5.648897 5.649784 7.034490 7.034143 11 12 13 14 15 11 C 0.000000 12 H 1.081258 0.000000 13 H 1.080235 1.798954 0.000000 14 C 2.942303 2.704542 4.022497 0.000000 15 H 2.704533 2.088638 3.727441 1.081257 0.000000 16 S 3.307758 3.213694 3.908765 3.307801 3.213733 17 H 4.022495 3.727449 5.102659 1.080233 1.798956 18 O 4.215648 4.389608 4.704117 4.216630 4.390284 19 O 3.687645 3.192585 4.231174 3.688458 3.193261 16 17 18 19 16 S 0.000000 17 H 3.908822 0.000000 18 O 1.404300 4.705636 0.000000 19 O 1.406016 4.232396 2.636923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5266199 0.5998438 0.5881944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5265880122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121313707693E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.74D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093659 -0.000007715 -0.000099200 2 6 -0.000199944 0.000004825 -0.000260368 3 6 -0.000200132 -0.000005108 -0.000260660 4 6 -0.000093886 0.000007615 -0.000099373 5 6 0.000023524 -0.000004842 0.000049967 6 6 0.000023595 0.000004835 0.000050021 7 1 -0.000008308 -0.000000813 -0.000009527 8 1 -0.000008342 0.000000807 -0.000009549 9 1 0.000012483 0.000001132 0.000012341 10 1 0.000012491 -0.000001125 0.000012345 11 6 -0.000302151 -0.000007757 -0.000396390 12 1 -0.000032950 -0.000000492 -0.000040734 13 1 -0.000025676 -0.000000585 -0.000035202 14 6 -0.000302926 0.000007468 -0.000397246 15 1 -0.000033027 0.000000459 -0.000040815 16 16 0.000525875 -0.000004500 0.000901260 17 1 -0.000025779 0.000000564 -0.000035312 18 8 0.000722497 0.000002938 0.000527241 19 8 0.000006313 0.000002297 0.000131201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901260 RMS 0.000216586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493806 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 9.77513 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919734 1.416503 -0.141597 2 6 0 -0.847196 0.743831 -0.894812 3 6 0 -0.847403 -0.744473 -0.894494 4 6 0 -1.920113 -1.416524 -0.140972 5 6 0 -2.870496 -0.728889 0.520484 6 6 0 -2.870303 0.729415 0.520160 7 1 0 -1.906486 2.506657 -0.149177 8 1 0 -1.907161 -2.506683 -0.148074 9 1 0 -3.663385 -1.228567 1.075536 10 1 0 -3.663059 1.229552 1.074988 11 6 0 0.080359 1.470500 -1.540824 12 1 0 0.886265 1.043137 -2.121319 13 1 0 0.089547 2.550649 -1.547671 14 6 0 0.079938 -1.471674 -1.540215 15 1 0 0.885946 -1.044773 -2.120906 16 16 0 2.026668 -0.000362 0.724358 17 1 0 0.088827 -2.551826 -1.546603 18 8 0 1.707902 0.001448 2.092037 19 8 0 3.158895 0.000374 -0.109275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473145 0.000000 3 C 2.527165 1.488304 0.000000 4 C 2.833027 2.527164 1.473145 0.000000 5 C 2.438238 2.875015 2.468869 1.346698 0.000000 6 C 1.346697 2.468869 2.875016 2.438239 1.458304 7 H 1.090261 2.187606 3.499571 3.923213 3.441876 8 H 3.923212 3.499570 2.187605 1.090259 2.129680 9 H 3.393836 3.962769 3.470608 2.134060 1.089235 10 H 2.134060 3.470608 3.962770 3.393838 2.184289 11 C 2.441541 1.343777 2.486883 3.781055 4.218275 12 H 3.454320 2.144479 2.776014 4.224626 4.922647 13 H 2.701951 2.137359 3.487455 4.664332 4.877959 14 C 3.781056 2.486882 1.343778 2.441542 3.674680 15 H 4.224616 2.776003 2.144473 3.454317 4.602997 16 S 4.281527 3.381513 3.381519 4.281518 4.955254 17 H 4.664332 3.487452 2.137358 2.701953 4.043951 18 O 4.489013 4.000115 4.000668 4.489929 4.895396 19 O 5.272470 4.149526 4.149914 5.273038 6.105897 6 7 8 9 10 6 C 0.000000 7 H 2.129681 0.000000 8 H 3.441876 5.013340 0.000000 9 H 2.184288 4.305637 2.493014 0.000000 10 H 1.089235 2.493014 4.305637 2.458120 0.000000 11 C 3.674679 2.637775 4.659182 5.305273 4.573150 12 H 4.603003 3.718964 4.929315 6.006649 5.563045 13 H 4.043950 2.437596 5.614474 5.937018 4.765048 14 C 4.218277 4.659182 2.637777 4.573152 5.305274 15 H 4.922640 4.929305 3.718965 5.563041 6.006641 16 S 4.955260 4.745304 4.745292 5.831682 5.831691 17 H 4.877961 5.614474 2.437599 4.765051 5.937020 18 O 4.894966 4.935880 4.937357 5.603296 5.602664 19 O 6.105647 5.651649 5.652589 7.032608 7.032241 11 12 13 14 15 11 C 0.000000 12 H 1.081248 0.000000 13 H 1.080210 1.799006 0.000000 14 C 2.942174 2.704093 4.022341 0.000000 15 H 2.704083 2.087910 3.726916 1.081247 0.000000 16 S 3.329055 3.238409 3.927112 3.329086 3.238453 17 H 4.022339 3.726924 5.102474 1.080207 1.799008 18 O 4.243193 4.417304 4.729162 4.244244 4.418040 19 O 3.699728 3.209444 4.241908 3.700607 3.210186 16 17 18 19 16 S 0.000000 17 H 3.927145 0.000000 18 O 1.404336 4.730783 0.000000 19 O 1.406017 4.243225 2.636504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5180311 0.5981112 0.5852451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2433181571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122269043295E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090837 -0.000007519 -0.000096258 2 6 -0.000192990 0.000004764 -0.000250005 3 6 -0.000193204 -0.000005049 -0.000250336 4 6 -0.000091077 0.000007424 -0.000096449 5 6 0.000021346 -0.000004697 0.000044973 6 6 0.000021421 0.000004687 0.000045035 7 1 -0.000008023 -0.000000793 -0.000009180 8 1 -0.000008055 0.000000785 -0.000009202 9 1 0.000011895 0.000001098 0.000011444 10 1 0.000011899 -0.000001093 0.000011444 11 6 -0.000291432 -0.000007512 -0.000379403 12 1 -0.000031941 -0.000000407 -0.000038952 13 1 -0.000024725 -0.000000552 -0.000033586 14 6 -0.000292242 0.000007242 -0.000380289 15 1 -0.000032024 0.000000378 -0.000039033 16 16 0.000509456 -0.000004828 0.000872364 17 1 -0.000024823 0.000000534 -0.000033699 18 8 0.000705426 0.000003107 0.000506343 19 8 -0.000000069 0.000002430 0.000124789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872364 RMS 0.000209370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719643 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.01954 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922196 1.416492 -0.144361 2 6 0 -0.852624 0.743816 -0.901795 3 6 0 -0.852838 -0.744464 -0.901485 4 6 0 -1.922582 -1.416516 -0.143742 5 6 0 -2.870095 -0.728890 0.521827 6 6 0 -2.869899 0.729416 0.521505 7 1 0 -1.909159 2.506643 -0.152264 8 1 0 -1.909845 -2.506673 -0.151169 9 1 0 -3.660679 -1.228560 1.080153 10 1 0 -3.660351 1.229547 1.079606 11 6 0 0.072307 1.470433 -1.551572 12 1 0 0.876364 1.042788 -2.134402 13 1 0 0.081390 2.550556 -1.558855 14 6 0 0.071864 -1.471616 -1.550990 15 1 0 0.876020 -1.044434 -2.134022 16 16 0 2.031961 -0.000416 0.733408 17 1 0 0.080637 -2.551741 -1.557827 18 8 0 1.722653 0.001517 2.103296 19 8 0 3.159184 0.000427 -0.106985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473153 0.000000 3 C 2.527151 1.488280 0.000000 4 C 2.833008 2.527150 1.473153 0.000000 5 C 2.438233 2.875022 2.468883 1.346697 0.000000 6 C 1.346697 2.468883 2.875023 2.438235 1.458306 7 H 1.090258 2.187606 3.499549 3.923191 3.441870 8 H 3.923190 3.499548 2.187605 1.090257 2.129675 9 H 3.393826 3.962771 3.470621 2.134064 1.089230 10 H 2.134063 3.470621 3.962772 3.393828 2.184284 11 C 2.441555 1.343756 2.486820 3.781011 4.218262 12 H 3.454251 2.144319 2.775697 4.224335 4.922433 13 H 2.702082 2.137386 3.487416 4.664344 4.878039 14 C 3.781011 2.486820 1.343757 2.441557 3.674689 15 H 4.224324 2.775686 2.144313 3.454248 4.602877 16 S 4.291091 3.398323 3.398316 4.291053 4.960402 17 H 4.664343 3.487414 2.137385 2.702084 4.044078 18 O 4.509882 4.026615 4.027201 4.510846 4.912012 19 O 5.275135 4.156796 4.157212 5.275739 6.105695 6 7 8 9 10 6 C 0.000000 7 H 2.129676 0.000000 8 H 3.441870 5.013316 0.000000 9 H 2.184283 4.305626 2.493020 0.000000 10 H 1.089230 2.493020 4.305626 2.458107 0.000000 11 C 3.674688 2.637803 4.659123 5.305254 4.573167 12 H 4.602883 3.718989 4.928981 6.006426 5.562958 13 H 4.044076 2.437768 5.614460 5.937100 4.765203 14 C 4.218264 4.659124 2.637805 4.573169 5.305256 15 H 4.922425 4.928969 3.718990 5.562954 6.006417 16 S 4.960422 4.754176 4.754118 5.833929 5.833959 17 H 4.878040 5.614459 2.437773 4.765207 5.937102 18 O 4.911561 4.955125 4.956679 5.616064 5.615401 19 O 6.105429 5.654314 5.655312 7.030664 7.030276 11 12 13 14 15 11 C 0.000000 12 H 1.081239 0.000000 13 H 1.080185 1.799055 0.000000 14 C 2.942049 2.703667 4.022190 0.000000 15 H 2.703656 2.087222 3.726419 1.081238 0.000000 16 S 3.350339 3.263130 3.945460 3.350356 3.263178 17 H 4.022188 3.726428 5.102297 1.080183 1.799058 18 O 4.270762 4.445057 4.754228 4.271888 4.445859 19 O 3.711678 3.226175 4.252516 3.712628 3.226988 16 17 18 19 16 S 0.000000 17 H 3.945464 0.000000 18 O 1.404374 4.755961 0.000000 19 O 1.406020 4.253935 2.636089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5096253 0.5963548 0.5823063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9622294113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123190926017E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088063 -0.000007329 -0.000093381 2 6 -0.000186192 0.000004680 -0.000239960 3 6 -0.000186397 -0.000004945 -0.000240304 4 6 -0.000088314 0.000007233 -0.000093583 5 6 0.000019342 -0.000004548 0.000040316 6 6 0.000019419 0.000004532 0.000040383 7 1 -0.000007753 -0.000000773 -0.000008865 8 1 -0.000007789 0.000000764 -0.000008890 9 1 0.000011340 0.000001069 0.000010591 10 1 0.000011344 -0.000001065 0.000010596 11 6 -0.000280762 -0.000007279 -0.000362827 12 1 -0.000030914 -0.000000336 -0.000037202 13 1 -0.000023783 -0.000000526 -0.000032037 14 6 -0.000281614 0.000007024 -0.000363754 15 1 -0.000031000 0.000000309 -0.000037291 16 16 0.000492969 -0.000005161 0.000843934 17 1 -0.000023889 0.000000507 -0.000032153 18 8 0.000688402 0.000003278 0.000485753 19 8 -0.000006344 0.000002566 0.000118673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843934 RMS 0.000202272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963308 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.26395 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924672 1.416481 -0.147142 2 6 0 -0.858054 0.743801 -0.908741 3 6 0 -0.858277 -0.744455 -0.908441 4 6 0 -1.925065 -1.416508 -0.146529 5 6 0 -2.869730 -0.728891 0.523084 6 6 0 -2.869532 0.729417 0.522764 7 1 0 -1.911841 2.506630 -0.155355 8 1 0 -1.912539 -2.506663 -0.154270 9 1 0 -3.658029 -1.228552 1.084631 10 1 0 -3.657697 1.229542 1.084085 11 6 0 0.064271 1.470368 -1.562227 12 1 0 0.866465 1.042457 -2.147409 13 1 0 0.073259 2.550465 -1.569912 14 6 0 0.063804 -1.471559 -1.561675 15 1 0 0.866093 -1.044112 -2.147063 16 16 0 2.037260 -0.000476 0.742475 17 1 0 0.072470 -2.551660 -1.568927 18 8 0 1.737569 0.001593 2.114541 19 8 0 3.159357 0.000486 -0.104761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473161 0.000000 3 C 2.527136 1.488256 0.000000 4 C 2.832989 2.527135 1.473161 0.000000 5 C 2.438228 2.875028 2.468897 1.346697 0.000000 6 C 1.346696 2.468897 2.875029 2.438230 1.458308 7 H 1.090256 2.187606 3.499527 3.923170 3.441864 8 H 3.923169 3.499525 2.187605 1.090254 2.129671 9 H 3.393817 3.962772 3.470633 2.134068 1.089225 10 H 2.134067 3.470634 3.962774 3.393818 2.184278 11 C 2.441570 1.343737 2.486759 3.780967 4.218249 12 H 3.454187 2.144169 2.775397 4.224058 4.922231 13 H 2.702207 2.137412 3.487378 4.664354 4.878114 14 C 3.780967 2.486758 1.343737 2.441571 3.674697 15 H 4.224047 2.775385 2.144162 3.454183 4.602763 16 S 4.300708 3.415159 3.415137 4.300640 4.965610 17 H 4.664353 3.487375 2.137410 2.702209 4.044199 18 O 4.530908 4.053192 4.053815 4.531924 4.928848 19 O 5.277707 4.163952 4.164399 5.278349 6.105414 6 7 8 9 10 6 C 0.000000 7 H 2.129672 0.000000 8 H 3.441863 5.013293 0.000000 9 H 2.184277 4.305615 2.493026 0.000000 10 H 1.089225 2.493026 4.305615 2.458094 0.000000 11 C 3.674696 2.637830 4.659065 5.305237 4.573184 12 H 4.602770 3.719014 4.928662 6.006214 5.562876 13 H 4.044197 2.437932 5.614444 5.937178 4.765351 14 C 4.218251 4.659066 2.637832 4.573186 5.305239 15 H 4.922223 4.928650 3.719015 5.562872 6.006205 16 S 4.965645 4.763095 4.762986 5.836228 5.836281 17 H 4.878116 5.614443 2.437937 4.765355 5.937180 18 O 4.928373 4.974518 4.976157 5.629071 5.628374 19 O 6.105132 5.656887 5.657948 7.028651 7.028240 11 12 13 14 15 11 C 0.000000 12 H 1.081231 0.000000 13 H 1.080162 1.799102 0.000000 14 C 2.941927 2.703262 4.022044 0.000000 15 H 2.703250 2.086569 3.725947 1.081230 0.000000 16 S 3.371605 3.287841 3.963803 3.371606 3.287893 17 H 4.022042 3.725956 5.102126 1.080160 1.799105 18 O 4.298354 4.472855 4.779317 4.299561 4.473727 19 O 3.723482 3.242756 4.262988 3.724509 3.243647 16 17 18 19 16 S 0.000000 17 H 3.963777 0.000000 18 O 1.404415 4.781171 0.000000 19 O 1.406027 4.264517 2.635675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5014022 0.5945755 0.5793789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6833920686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124079838836E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085352 -0.000007149 -0.000090563 2 6 -0.000179405 0.000004615 -0.000230101 3 6 -0.000179624 -0.000004884 -0.000230452 4 6 -0.000085603 0.000007060 -0.000090779 5 6 0.000017483 -0.000004445 0.000035916 6 6 0.000017558 0.000004426 0.000035996 7 1 -0.000007497 -0.000000752 -0.000008561 8 1 -0.000007533 0.000000746 -0.000008588 9 1 0.000010806 0.000001039 0.000009782 10 1 0.000010813 -0.000001036 0.000009789 11 6 -0.000270100 -0.000007065 -0.000346541 12 1 -0.000029860 -0.000000275 -0.000035472 13 1 -0.000022841 -0.000000503 -0.000030525 14 6 -0.000270994 0.000006830 -0.000347516 15 1 -0.000029953 0.000000249 -0.000035568 16 16 0.000476368 -0.000005517 0.000815793 17 1 -0.000022952 0.000000486 -0.000030646 18 8 0.000671298 0.000003465 0.000465281 19 8 -0.000012611 0.000002711 0.000112756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815793 RMS 0.000195238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244412 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.50835 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927163 1.416470 -0.149943 2 6 0 -0.863485 0.743785 -0.915650 3 6 0 -0.863716 -0.744445 -0.915360 4 6 0 -1.927565 -1.416500 -0.149337 5 6 0 -2.869404 -0.728892 0.524255 6 6 0 -2.869202 0.729418 0.523937 7 1 0 -1.914534 2.506616 -0.158455 8 1 0 -1.915245 -2.506652 -0.157381 9 1 0 -3.655433 -1.228545 1.088971 10 1 0 -3.655098 1.229537 1.088426 11 6 0 0.056255 1.470304 -1.572786 12 1 0 0.856578 1.042140 -2.160327 13 1 0 0.065158 2.550378 -1.580843 14 6 0 0.055762 -1.471504 -1.572266 15 1 0 0.856176 -1.043805 -2.160019 16 16 0 2.042564 -0.000542 0.751560 17 1 0 0.064329 -2.551581 -1.579905 18 8 0 1.752656 0.001677 2.125771 19 8 0 3.159407 0.000551 -0.102605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473168 0.000000 3 C 2.527120 1.488231 0.000000 4 C 2.832969 2.527120 1.473168 0.000000 5 C 2.438223 2.875033 2.468910 1.346697 0.000000 6 C 1.346696 2.468911 2.875035 2.438225 1.458309 7 H 1.090253 2.187606 3.499504 3.923148 3.441857 8 H 3.923147 3.499502 2.187605 1.090252 2.129667 9 H 3.393807 3.962773 3.470645 2.134072 1.089220 10 H 2.134071 3.470646 3.962774 3.393809 2.184272 11 C 2.441584 1.343718 2.486699 3.780924 4.218237 12 H 3.454126 2.144027 2.775111 4.223795 4.922039 13 H 2.702326 2.137436 3.487339 4.664362 4.878186 14 C 3.780924 2.486698 1.343719 2.441585 3.674707 15 H 4.223782 2.775097 2.144020 3.454122 4.602656 16 S 4.310378 3.432016 3.431978 4.310275 4.970873 17 H 4.664361 3.487336 2.137435 2.702328 4.044314 18 O 4.552096 4.079848 4.080511 4.553170 4.945909 19 O 5.280177 4.170983 4.171463 5.280862 6.105047 6 7 8 9 10 6 C 0.000000 7 H 2.129668 0.000000 8 H 3.441857 5.013269 0.000000 9 H 2.184271 4.305605 2.493032 0.000000 10 H 1.089220 2.493032 4.305605 2.458081 0.000000 11 C 3.674706 2.637856 4.659009 5.305221 4.573201 12 H 4.602663 3.719038 4.928358 6.006013 5.562799 13 H 4.044312 2.438089 5.614427 5.937251 4.765493 14 C 4.218239 4.659009 2.637858 4.573203 5.305223 15 H 4.922030 4.928345 3.719039 5.562794 6.006003 16 S 4.970925 4.772064 4.771898 5.838579 5.838658 17 H 4.878187 5.614426 2.438094 4.765497 5.937254 18 O 4.945407 4.994065 4.995797 5.642324 5.641589 19 O 6.104747 5.659360 5.660491 7.026562 7.026126 11 12 13 14 15 11 C 0.000000 12 H 1.081224 0.000000 13 H 1.080141 1.799147 0.000000 14 C 2.941808 2.702874 4.021902 0.000000 15 H 2.702861 2.085945 3.725494 1.081222 0.000000 16 S 3.392845 3.312526 3.982139 3.392828 3.312583 17 H 4.021899 3.725504 5.101959 1.080138 1.799150 18 O 4.325964 4.500683 4.804426 4.327261 4.501633 19 O 3.735125 3.259164 4.273311 3.736236 3.260139 16 17 18 19 16 S 0.000000 17 H 3.982078 0.000000 18 O 1.404459 4.806413 0.000000 19 O 1.406037 4.274962 2.635263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4933616 0.5927740 0.5764639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4068782675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124936027077E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082643 -0.000006970 -0.000087760 2 6 -0.000172624 0.000004513 -0.000220329 3 6 -0.000172849 -0.000004783 -0.000220695 4 6 -0.000082904 0.000006884 -0.000088002 5 6 0.000015705 -0.000004329 0.000031742 6 6 0.000015776 0.000004306 0.000031820 7 1 -0.000007245 -0.000000733 -0.000008272 8 1 -0.000007283 0.000000728 -0.000008302 9 1 0.000010287 0.000001012 0.000009002 10 1 0.000010294 -0.000001009 0.000009008 11 6 -0.000259357 -0.000006842 -0.000330441 12 1 -0.000028772 -0.000000224 -0.000033759 13 1 -0.000021903 -0.000000482 -0.000029053 14 6 -0.000260302 0.000006627 -0.000331474 15 1 -0.000028872 0.000000197 -0.000033855 16 16 0.000459626 -0.000005889 0.000787773 17 1 -0.000022023 0.000000467 -0.000029182 18 8 0.000654006 0.000003665 0.000444825 19 8 -0.000018916 0.000002860 0.000106954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787773 RMS 0.000188227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554767 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.75276 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929671 1.416458 -0.152763 2 6 0 -0.868913 0.743769 -0.922521 3 6 0 -0.869154 -0.744436 -0.922242 4 6 0 -1.930081 -1.416492 -0.152165 5 6 0 -2.869115 -0.728892 0.525340 6 6 0 -2.868911 0.729418 0.525024 7 1 0 -1.917240 2.506603 -0.161568 8 1 0 -1.917965 -2.506642 -0.160506 9 1 0 -3.652894 -1.228537 1.093173 10 1 0 -3.652555 1.229531 1.092629 11 6 0 0.048265 1.470241 -1.583246 12 1 0 0.846713 1.041836 -2.173144 13 1 0 0.057090 2.550292 -1.591647 14 6 0 0.047743 -1.471450 -1.582761 15 1 0 0.846277 -1.043511 -2.172878 16 16 0 2.047869 -0.000616 0.760664 17 1 0 0.056218 -2.551504 -1.590762 18 8 0 1.767920 0.001768 2.136985 19 8 0 3.159323 0.000622 -0.100522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473175 0.000000 3 C 2.527104 1.488205 0.000000 4 C 2.832950 2.527104 1.473174 0.000000 5 C 2.438218 2.875038 2.468923 1.346697 0.000000 6 C 1.346696 2.468924 2.875040 2.438220 1.458310 7 H 1.090251 2.187606 3.499480 3.923126 3.441851 8 H 3.923125 3.499478 2.187605 1.090249 2.129663 9 H 3.393797 3.962772 3.470657 2.134076 1.089215 10 H 2.134075 3.470657 3.962774 3.393799 2.184266 11 C 2.441598 1.343701 2.486639 3.780882 4.218225 12 H 3.454068 2.143892 2.774837 4.223542 4.921857 13 H 2.702440 2.137460 3.487300 4.664368 4.878254 14 C 3.780882 2.486639 1.343702 2.441600 3.674717 15 H 4.223529 2.774823 2.143884 3.454064 4.602554 16 S 4.320100 3.448889 3.448834 4.319958 4.976193 17 H 4.664367 3.487297 2.137458 2.702443 4.044425 18 O 4.573453 4.106584 4.107291 4.574590 4.963200 19 O 5.282536 4.177875 4.178392 5.283267 6.104586 6 7 8 9 10 6 C 0.000000 7 H 2.129664 0.000000 8 H 3.441850 5.013244 0.000000 9 H 2.184265 4.305594 2.493038 0.000000 10 H 1.089214 2.493039 4.305594 2.458069 0.000000 11 C 3.674715 2.637882 4.658953 5.305204 4.573217 12 H 4.602562 3.719061 4.928067 6.005821 5.562726 13 H 4.044423 2.438240 5.614408 5.937322 4.765629 14 C 4.218228 4.658954 2.637885 4.573220 5.305207 15 H 4.921847 4.928052 3.719063 5.562721 6.005810 16 S 4.976263 4.781082 4.780853 5.840980 5.841087 17 H 4.878256 5.614408 2.438246 4.765633 5.937324 18 O 4.962670 5.013775 5.015608 5.655830 5.655054 19 O 6.104266 5.661728 5.662934 7.024389 7.023925 11 12 13 14 15 11 C 0.000000 12 H 1.081217 0.000000 13 H 1.080120 1.799190 0.000000 14 C 2.941691 2.702501 4.021763 0.000000 15 H 2.702487 2.085346 3.725059 1.081216 0.000000 16 S 3.414051 3.337171 4.000462 3.414015 3.337233 17 H 4.021760 3.725069 5.101796 1.080117 1.799193 18 O 4.353589 4.528529 4.829555 4.354985 4.529564 19 O 3.746590 3.275371 4.283471 3.747795 3.276440 16 17 18 19 16 S 0.000000 17 H 4.000363 0.000000 18 O 1.404506 4.831689 0.000000 19 O 1.406049 4.285257 2.634851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4855041 0.5909507 0.5735621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1327615653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125759568126E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079951 -0.000006789 -0.000084986 2 6 -0.000165773 0.000004424 -0.000210581 3 6 -0.000166011 -0.000004689 -0.000210982 4 6 -0.000080229 0.000006706 -0.000085241 5 6 0.000013977 -0.000004221 0.000027737 6 6 0.000014054 0.000004194 0.000027826 7 1 -0.000006993 -0.000000715 -0.000007980 8 1 -0.000007032 0.000000709 -0.000008012 9 1 0.000009774 0.000000984 0.000008249 10 1 0.000009780 -0.000000982 0.000008257 11 6 -0.000248521 -0.000006623 -0.000314479 12 1 -0.000027656 -0.000000175 -0.000032055 13 1 -0.000020957 -0.000000463 -0.000027592 14 6 -0.000249523 0.000006424 -0.000315561 15 1 -0.000027761 0.000000152 -0.000032157 16 16 0.000442718 -0.000006274 0.000759742 17 1 -0.000021081 0.000000450 -0.000027728 18 8 0.000636463 0.000003873 0.000424305 19 8 -0.000025279 0.000003016 0.000101239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759742 RMS 0.000181212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905313 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 10.99716 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932195 1.416447 -0.155606 2 6 0 -0.874337 0.743753 -0.929352 3 6 0 -0.874588 -0.744426 -0.929085 4 6 0 -1.932614 -1.416483 -0.155017 5 6 0 -2.868868 -0.728893 0.526336 6 6 0 -2.868660 0.729418 0.526023 7 1 0 -1.919960 2.506589 -0.164695 8 1 0 -1.920700 -2.506631 -0.163647 9 1 0 -3.650414 -1.228530 1.097234 10 1 0 -3.650072 1.229526 1.096692 11 6 0 0.040304 1.470179 -1.593601 12 1 0 0.836880 1.041543 -2.185849 13 1 0 0.049061 2.550208 -1.602322 14 6 0 0.039750 -1.471396 -1.593156 15 1 0 0.836407 -1.043228 -2.185629 16 16 0 2.053173 -0.000698 0.769787 17 1 0 0.048141 -2.551429 -1.601495 18 8 0 1.783370 0.001869 2.148182 19 8 0 3.159094 0.000700 -0.098517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473181 0.000000 3 C 2.527088 1.488179 0.000000 4 C 2.832930 2.527087 1.473181 0.000000 5 C 2.438213 2.875042 2.468935 1.346697 0.000000 6 C 1.346697 2.468936 2.875044 2.438215 1.458311 7 H 1.090249 2.187605 3.499456 3.923105 3.441844 8 H 3.923103 3.499454 2.187604 1.090247 2.129660 9 H 3.393787 3.962771 3.470668 2.134080 1.089209 10 H 2.134079 3.470668 3.962773 3.393789 2.184260 11 C 2.441612 1.343685 2.486581 3.780840 4.218214 12 H 3.454014 2.143765 2.774575 4.223301 4.921682 13 H 2.702550 2.137483 3.487261 4.664373 4.878319 14 C 3.780841 2.486580 1.343686 2.441614 3.674727 15 H 4.223287 2.774559 2.143756 3.454010 4.602458 16 S 4.329874 3.465775 3.465701 4.329689 4.981568 17 H 4.664372 3.487258 2.137481 2.702553 4.044533 18 O 4.594986 4.133402 4.134159 4.596192 4.980734 19 O 5.284773 4.184613 4.185170 5.285555 6.104021 6 7 8 9 10 6 C 0.000000 7 H 2.129661 0.000000 8 H 3.441844 5.013220 0.000000 9 H 2.184258 4.305584 2.493045 0.000000 10 H 1.089209 2.493045 4.305584 2.458057 0.000000 11 C 3.674725 2.637908 4.658897 5.305189 4.573234 12 H 4.602466 3.719085 4.927787 6.005637 5.562657 13 H 4.044530 2.438385 5.614390 5.937389 4.765760 14 C 4.218217 4.658898 2.637911 4.573237 5.305192 15 H 4.921672 4.927772 3.719086 5.562651 6.005626 16 S 4.981659 4.790149 4.789851 5.843432 5.843571 17 H 4.878321 5.614389 2.438391 4.765765 5.937392 18 O 4.980172 5.033654 5.035599 5.669602 5.668780 19 O 6.103679 5.663979 5.665268 7.022124 7.021630 11 12 13 14 15 11 C 0.000000 12 H 1.081211 0.000000 13 H 1.080100 1.799231 0.000000 14 C 2.941575 2.702141 4.021626 0.000000 15 H 2.702126 2.084771 3.724640 1.081210 0.000000 16 S 3.435218 3.361758 4.018767 3.435160 3.361826 17 H 4.021623 3.724651 5.101637 1.080097 1.799235 18 O 4.381227 4.556379 4.854703 4.382731 4.557509 19 O 3.757858 3.291351 4.293452 3.759164 3.292522 16 17 18 19 16 S 0.000000 17 H 4.018627 0.000000 18 O 1.404554 4.856998 0.000000 19 O 1.406064 4.295385 2.634440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4778303 0.5891062 0.5706742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8611170699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126550432558E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.48D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.83D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077241 -0.000006604 -0.000082180 2 6 -0.000158861 0.000004319 -0.000200852 3 6 -0.000159112 -0.000004582 -0.000201282 4 6 -0.000077531 0.000006523 -0.000082451 5 6 0.000012266 -0.000004110 0.000023875 6 6 0.000012345 0.000004078 0.000023975 7 1 -0.000006745 -0.000000696 -0.000007696 8 1 -0.000006786 0.000000690 -0.000007729 9 1 0.000009261 0.000000956 0.000007515 10 1 0.000009267 -0.000000955 0.000007523 11 6 -0.000237554 -0.000006396 -0.000298581 12 1 -0.000026509 -0.000000132 -0.000030362 13 1 -0.000020005 -0.000000445 -0.000026154 14 6 -0.000238612 0.000006215 -0.000299719 15 1 -0.000026621 0.000000110 -0.000030469 16 16 0.000425682 -0.000006676 0.000731650 17 1 -0.000020136 0.000000433 -0.000026297 18 8 0.000618613 0.000004092 0.000403664 19 8 -0.000031721 0.000003179 0.000095569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731650 RMS 0.000174178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302476 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24441 NET REACTION COORDINATE UP TO THIS POINT = 11.24157 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934737 1.416436 -0.158473 2 6 0 -0.879754 0.743737 -0.936140 3 6 0 -0.880017 -0.744416 -0.935887 4 6 0 -1.935167 -1.416475 -0.157893 5 6 0 -2.868664 -0.728893 0.527241 6 6 0 -2.868453 0.729418 0.526930 7 1 0 -1.922697 2.506575 -0.167840 8 1 0 -1.923454 -2.506620 -0.166807 9 1 0 -3.648000 -1.228523 1.101149 10 1 0 -3.647655 1.229521 1.100609 11 6 0 0.032380 1.470117 -1.603848 12 1 0 0.827089 1.041261 -2.198429 13 1 0 0.041075 2.550126 -1.612866 14 6 0 0.031791 -1.471344 -1.603445 15 1 0 0.826575 -1.042955 -2.198260 16 16 0 2.058475 -0.000789 0.778931 17 1 0 0.040103 -2.551355 -1.612102 18 8 0 1.799015 0.001980 2.159361 19 8 0 3.158706 0.000785 -0.096598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473187 0.000000 3 C 2.527071 1.488153 0.000000 4 C 2.832911 2.527070 1.473187 0.000000 5 C 2.438208 2.875045 2.468947 1.346698 0.000000 6 C 1.346697 2.468948 2.875047 2.438210 1.458312 7 H 1.090246 2.187605 3.499431 3.923083 3.441837 8 H 3.923081 3.499429 2.187604 1.090244 2.129657 9 H 3.393777 3.962770 3.470678 2.134083 1.089204 10 H 2.134083 3.470678 3.962772 3.393780 2.184254 11 C 2.441627 1.343670 2.486523 3.780799 4.218203 12 H 3.453964 2.143643 2.774322 4.223069 4.921515 13 H 2.702656 2.137505 3.487222 4.664376 4.878382 14 C 3.780800 2.486522 1.343671 2.441629 3.674737 15 H 4.223053 2.774306 2.143634 3.453959 4.602367 16 S 4.339700 3.482668 3.482573 4.339468 4.987001 17 H 4.664375 3.487219 2.137503 2.702659 4.044636 18 O 4.616703 4.160305 4.161115 4.617986 4.998521 19 O 5.286877 4.191178 4.191780 5.287715 6.103343 6 7 8 9 10 6 C 0.000000 7 H 2.129658 0.000000 8 H 3.441837 5.013196 0.000000 9 H 2.184252 4.305573 2.493051 0.000000 10 H 1.089204 2.493052 4.305574 2.458044 0.000000 11 C 3.674735 2.637933 4.658842 5.305173 4.573251 12 H 4.602375 3.719108 4.927518 6.005461 5.562592 13 H 4.044634 2.438525 5.614370 5.937453 4.765887 14 C 4.218206 4.658844 2.637937 4.573254 5.305176 15 H 4.921504 4.927501 3.719110 5.562586 6.005449 16 S 4.987116 4.799269 4.798893 5.845940 5.846114 17 H 4.878384 5.614369 2.438532 4.765892 5.937456 18 O 4.997924 5.053712 5.055780 5.683654 5.682783 19 O 6.102978 5.666103 5.667483 7.019762 7.019234 11 12 13 14 15 11 C 0.000000 12 H 1.081206 0.000000 13 H 1.080082 1.799271 0.000000 14 C 2.941461 2.701793 4.021491 0.000000 15 H 2.701778 2.084216 3.724235 1.081205 0.000000 16 S 3.456336 3.386274 4.037048 3.456254 3.386348 17 H 4.021488 3.724247 5.101481 1.080078 1.799275 18 O 4.408874 4.584221 4.879867 4.410496 4.585454 19 O 3.768906 3.307072 4.303235 3.770325 3.308355 16 17 18 19 16 S 0.000000 17 H 4.036862 0.000000 18 O 1.404605 4.882339 0.000000 19 O 1.406081 4.305329 2.634031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4703417 0.5872408 0.5678010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5920249529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127308536805E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074513 -0.000006413 -0.000079342 2 6 -0.000151870 0.000004208 -0.000191113 3 6 -0.000152133 -0.000004471 -0.000191570 4 6 -0.000074818 0.000006334 -0.000079635 5 6 0.000010547 -0.000004000 0.000020138 6 6 0.000010630 0.000003962 0.000020246 7 1 -0.000006497 -0.000000676 -0.000007411 8 1 -0.000006540 0.000000671 -0.000007447 9 1 0.000008743 0.000000926 0.000006800 10 1 0.000008749 -0.000000926 0.000006808 11 6 -0.000226455 -0.000006159 -0.000282736 12 1 -0.000025331 -0.000000092 -0.000028675 13 1 -0.000019046 -0.000000427 -0.000024731 14 6 -0.000227576 0.000005995 -0.000283934 15 1 -0.000025449 0.000000073 -0.000028787 16 16 0.000408548 -0.000007093 0.000703453 17 1 -0.000019185 0.000000417 -0.000024882 18 8 0.000600440 0.000004323 0.000382875 19 8 -0.000038244 0.000003348 0.000089943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703453 RMS 0.000167121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754447 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.48597 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937299 1.416424 -0.161364 2 6 0 -0.885161 0.743720 -0.942883 3 6 0 -0.885437 -0.744406 -0.942644 4 6 0 -1.937739 -1.416468 -0.160795 5 6 0 -2.868508 -0.728893 0.528050 6 6 0 -2.868293 0.729418 0.527743 7 1 0 -1.925452 2.506561 -0.171003 8 1 0 -1.926227 -2.506610 -0.169988 9 1 0 -3.645659 -1.228516 1.104911 10 1 0 -3.645309 1.229516 1.104374 11 6 0 0.024498 1.470056 -1.613978 12 1 0 0.817352 1.040988 -2.210871 13 1 0 0.033139 2.550046 -1.623274 14 6 0 0.023871 -1.471291 -1.613622 15 1 0 0.816793 -1.042692 -2.210757 16 16 0 2.063773 -0.000889 0.788097 17 1 0 0.032109 -2.551283 -1.622580 18 8 0 1.814865 0.002103 2.170522 19 8 0 3.158146 0.000879 -0.094774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473193 0.000000 3 C 2.527053 1.488126 0.000000 4 C 2.832892 2.527052 1.473192 0.000000 5 C 2.438202 2.875048 2.468958 1.346699 0.000000 6 C 1.346698 2.468959 2.875050 2.438205 1.458312 7 H 1.090244 2.187604 3.499407 3.923061 3.441831 8 H 3.923059 3.499404 2.187603 1.090242 2.129654 9 H 3.393767 3.962767 3.470688 2.134087 1.089199 10 H 2.134086 3.470688 3.962770 3.393770 2.184247 11 C 2.441641 1.343656 2.486466 3.780758 4.218193 12 H 3.453916 2.143528 2.774080 4.222846 4.921355 13 H 2.702759 2.137526 3.487183 4.664379 4.878442 14 C 3.780760 2.486465 1.343657 2.441644 3.674748 15 H 4.222829 2.774062 2.143518 3.453911 4.602280 16 S 4.349578 3.499564 3.499445 4.349294 4.992495 17 H 4.664378 3.487179 2.137524 2.702762 4.044737 18 O 4.638613 4.187294 4.188163 4.639981 5.016578 19 O 5.288833 4.197551 4.198201 5.289733 6.102544 6 7 8 9 10 6 C 0.000000 7 H 2.129656 0.000000 8 H 3.441830 5.013172 0.000000 9 H 2.184245 4.305563 2.493058 0.000000 10 H 1.089199 2.493059 4.305563 2.458032 0.000000 11 C 3.674746 2.637958 4.658788 5.305158 4.573268 12 H 4.602289 3.719131 4.927259 6.005291 5.562529 13 H 4.044734 2.438660 5.614350 5.937515 4.766009 14 C 4.218196 4.658790 2.637962 4.573271 5.305162 15 H 4.921343 4.927241 3.719133 5.562523 6.005279 16 S 4.992635 4.808440 4.807978 5.848508 5.848721 17 H 4.878445 5.614349 2.438667 4.766015 5.937518 18 O 5.015943 5.073955 5.076160 5.698006 5.697080 19 O 6.102152 5.668088 5.669568 7.017294 7.016730 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.080064 1.799309 0.000000 14 C 2.941348 2.701457 4.021359 0.000000 15 H 2.701440 2.083680 3.723844 1.081200 0.000000 16 S 3.477396 3.410701 4.055299 3.477288 3.410781 17 H 4.021356 3.723856 5.101329 1.080060 1.799314 18 O 4.436523 4.612041 4.905043 4.438277 4.613388 19 O 3.779710 3.322500 4.312798 3.781252 3.323906 16 17 18 19 16 S 0.000000 17 H 4.055062 0.000000 18 O 1.404658 4.907711 0.000000 19 O 1.406100 4.315070 2.633623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4630401 0.5853549 0.5649432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3255720149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128033785346E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.39D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071769 -0.000006211 -0.000076469 2 6 -0.000144801 0.000004086 -0.000181362 3 6 -0.000145078 -0.000004351 -0.000181848 4 6 -0.000072090 0.000006135 -0.000076786 5 6 0.000008806 -0.000003882 0.000016515 6 6 0.000008889 0.000003839 0.000016633 7 1 -0.000006248 -0.000000655 -0.000007125 8 1 -0.000006293 0.000000651 -0.000007164 9 1 0.000008217 0.000000896 0.000006102 10 1 0.000008223 -0.000000897 0.000006111 11 6 -0.000215230 -0.000005912 -0.000266940 12 1 -0.000024125 -0.000000056 -0.000026999 13 1 -0.000018081 -0.000000409 -0.000023318 14 6 -0.000216420 0.000005764 -0.000268205 15 1 -0.000024251 0.000000038 -0.000027116 16 16 0.000391371 -0.000007528 0.000675145 17 1 -0.000018228 0.000000401 -0.000023478 18 8 0.000581946 0.000004567 0.000361926 19 8 -0.000044838 0.000003525 0.000084381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675145 RMS 0.000160043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271372 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.73038 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939881 1.416413 -0.164281 2 6 0 -0.890555 0.743704 -0.949576 3 6 0 -0.890844 -0.744395 -0.949354 4 6 0 -1.940333 -1.416460 -0.163725 5 6 0 -2.868406 -0.728894 0.528758 6 6 0 -2.868187 0.729418 0.528456 7 1 0 -1.928226 2.506548 -0.174187 8 1 0 -1.929020 -2.506600 -0.173191 9 1 0 -3.643399 -1.228509 1.108512 10 1 0 -3.643044 1.229510 1.107978 11 6 0 0.016667 1.469996 -1.623983 12 1 0 0.807682 1.040725 -2.223159 13 1 0 0.025259 2.549967 -1.633539 14 6 0 0.015996 -1.471240 -1.623680 15 1 0 0.807073 -1.042437 -2.223106 16 16 0 2.069065 -0.001002 0.797286 17 1 0 0.024165 -2.551213 -1.632923 18 8 0 1.830934 0.002240 2.181663 19 8 0 3.157396 0.000984 -0.093055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473198 0.000000 3 C 2.527036 1.488099 0.000000 4 C 2.832873 2.527034 1.473197 0.000000 5 C 2.438197 2.875050 2.468969 1.346700 0.000000 6 C 1.346699 2.468970 2.875053 2.438199 1.458311 7 H 1.090242 2.187603 3.499382 3.923040 3.441824 8 H 3.923038 3.499379 2.187602 1.090240 2.129652 9 H 3.393757 3.962764 3.470696 2.134091 1.089194 10 H 2.134090 3.470697 3.962767 3.393760 2.184240 11 C 2.441655 1.343643 2.486409 3.780719 4.218182 12 H 3.453870 2.143418 2.773846 4.222631 4.921201 13 H 2.702858 2.137547 3.487145 4.664381 4.878500 14 C 3.780720 2.486409 1.343644 2.441658 3.674758 15 H 4.222613 2.773827 2.143408 3.453865 4.602197 16 S 4.359510 3.516456 3.516312 4.359168 4.998056 17 H 4.664380 3.487141 2.137545 2.702861 4.044834 18 O 4.660727 4.214371 4.215306 4.662189 5.034923 19 O 5.290629 4.203709 4.204413 5.291596 6.101612 6 7 8 9 10 6 C 0.000000 7 H 2.129654 0.000000 8 H 3.441824 5.013147 0.000000 9 H 2.184238 4.305553 2.493065 0.000000 10 H 1.089193 2.493065 4.305553 2.458019 0.000000 11 C 3.674756 2.637983 4.658735 5.305143 4.573284 12 H 4.602207 3.719154 4.927009 6.005129 5.562470 13 H 4.044830 2.438790 5.614329 5.937574 4.766128 14 C 4.218186 4.658736 2.637987 4.573288 5.305147 15 H 4.921188 4.926989 3.719157 5.562463 6.005115 16 S 4.998224 4.817665 4.817109 5.851144 5.851400 17 H 4.878503 5.614328 2.438798 4.766134 5.937577 18 O 5.034244 5.094395 5.096750 5.712680 5.711692 19 O 6.101192 5.669919 5.671510 7.014715 7.014111 11 12 13 14 15 11 C 0.000000 12 H 1.081199 0.000000 13 H 1.080047 1.799347 0.000000 14 C 2.941237 2.701131 4.021230 0.000000 15 H 2.701113 2.083162 3.723465 1.081196 0.000000 16 S 3.498388 3.435021 4.073511 3.498253 3.435110 17 H 4.021226 3.723479 5.101180 1.080043 1.799351 18 O 4.464170 4.639822 4.930227 4.466069 4.641296 19 O 3.790241 3.337599 4.322117 3.791919 3.339141 16 17 18 19 16 S 0.000000 17 H 4.073218 0.000000 18 O 1.404712 4.933112 0.000000 19 O 1.406121 4.324586 2.633219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559282 0.5834486 0.5621016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0618498274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128726116801E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.52D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069009 -0.000005999 -0.000073566 2 6 -0.000137664 0.000003955 -0.000171599 3 6 -0.000137955 -0.000004222 -0.000172117 4 6 -0.000069349 0.000005924 -0.000073903 5 6 0.000007025 -0.000003760 0.000013001 6 6 0.000007113 0.000003710 0.000013133 7 1 -0.000005999 -0.000000634 -0.000006837 8 1 -0.000006047 0.000000629 -0.000006879 9 1 0.000007680 0.000000864 0.000005420 10 1 0.000007687 -0.000000866 0.000005432 11 6 -0.000203901 -0.000005651 -0.000251212 12 1 -0.000022893 -0.000000023 -0.000025333 13 1 -0.000017110 -0.000000391 -0.000021919 14 6 -0.000205164 0.000005521 -0.000252548 15 1 -0.000023028 0.000000006 -0.000025457 16 16 0.000374210 -0.000007979 0.000646743 17 1 -0.000017266 0.000000385 -0.000022088 18 8 0.000563152 0.000004823 0.000340820 19 8 -0.000051481 0.000003707 0.000078912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646743 RMS 0.000152955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865053 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 11.97478 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942486 1.416402 -0.167225 2 6 0 -0.895930 0.743687 -0.956214 3 6 0 -0.896236 -0.744385 -0.956011 4 6 0 -1.942952 -1.416452 -0.166684 5 6 0 -2.868365 -0.728894 0.529360 6 6 0 -2.868141 0.729417 0.529062 7 1 0 -1.931020 2.506534 -0.177393 8 1 0 -1.931837 -2.506589 -0.176419 9 1 0 -3.641230 -1.228502 1.111942 10 1 0 -3.640871 1.229505 1.111412 11 6 0 0.008893 1.469938 -1.633856 12 1 0 0.798091 1.040470 -2.235278 13 1 0 0.017444 2.549890 -1.643654 14 6 0 0.008175 -1.471190 -1.633611 15 1 0 0.797426 -1.042192 -2.235292 16 16 0 2.074352 -0.001127 0.806499 17 1 0 0.016277 -2.551144 -1.643124 18 8 0 1.847233 0.002391 2.192780 19 8 0 3.156442 0.001099 -0.091451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473203 0.000000 3 C 2.527018 1.488072 0.000000 4 C 2.832854 2.527016 1.473202 0.000000 5 C 2.438191 2.875052 2.468979 1.346701 0.000000 6 C 1.346700 2.468980 2.875055 2.438194 1.458311 7 H 1.090240 2.187602 3.499357 3.923019 3.441818 8 H 3.923016 3.499354 2.187601 1.090237 2.129650 9 H 3.393747 3.962761 3.470705 2.134095 1.089188 10 H 2.134094 3.470705 3.962764 3.393751 2.184233 11 C 2.441669 1.343631 2.486354 3.780679 4.218172 12 H 3.453828 2.143314 2.773621 4.222424 4.921054 13 H 2.702954 2.137568 3.487107 4.664382 4.878556 14 C 3.780681 2.486353 1.343632 2.441673 3.674769 15 H 4.222405 2.773601 2.143302 3.453822 4.602117 16 S 4.369497 3.533338 3.533166 4.369091 5.003688 17 H 4.664381 3.487102 2.137565 2.702957 4.044928 18 O 4.683057 4.241537 4.242544 4.684622 5.053574 19 O 5.292247 4.209628 4.210392 5.293290 6.100540 6 7 8 9 10 6 C 0.000000 7 H 2.129652 0.000000 8 H 3.441817 5.013123 0.000000 9 H 2.184231 4.305543 2.493072 0.000000 10 H 1.089188 2.493073 4.305543 2.458007 0.000000 11 C 3.674766 2.638007 4.658682 5.305128 4.573301 12 H 4.602128 3.719177 4.926767 6.004972 5.562414 13 H 4.044924 2.438916 5.614308 5.937630 4.766242 14 C 4.218177 4.658684 2.638011 4.573305 5.305133 15 H 4.921040 4.926746 3.719180 5.562406 6.004958 16 S 5.003888 4.826946 4.826284 5.853856 5.854160 17 H 4.878559 5.614307 2.438925 4.766249 5.937634 18 O 5.052848 5.115042 5.117564 5.727700 5.726644 19 O 6.100088 5.671583 5.673297 7.012020 7.011371 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.080031 1.799383 0.000000 14 C 2.941128 2.700816 4.021104 0.000000 15 H 2.700797 2.082662 3.723099 1.081193 0.000000 16 S 3.519301 3.459215 4.091675 3.519135 3.459313 17 H 4.021099 3.723113 5.101035 1.080026 1.799388 18 O 4.491807 4.667548 4.955412 4.493868 4.669162 19 O 3.800469 3.352328 4.331164 3.802299 3.354022 16 17 18 19 16 S 0.000000 17 H 4.091321 0.000000 18 O 1.404768 4.958538 0.000000 19 O 1.406143 4.333851 2.632820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4490090 0.5815222 0.5592769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8009603244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000376 0.000000 -0.000479 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129385524463E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.14D-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 -0.000066239 -0.000005772 -0.000070626 2 6 -0.000130477 0.000003811 -0.000161844 3 6 -0.000130783 -0.000004085 -0.000162399 4 6 -0.000066599 0.000005699 -0.000070990 5 6 0.000005200 -0.000003627 0.000009597 6 6 0.000005289 0.000003572 0.000009740 7 1 -0.000005749 -0.000000610 -0.000006547 8 1 -0.000005800 0.000000606 -0.000006593 9 1 0.000007131 0.000000830 0.000004759 10 1 0.000007138 -0.000000832 0.000004771 11 6 -0.000192490 -0.000005377 -0.000235574 12 1 -0.000021642 0.000000007 -0.000023684 13 1 -0.000016136 -0.000000372 -0.000020533 14 6 -0.000193835 0.000005265 -0.000236988 15 1 -0.000021785 -0.000000023 -0.000023814 16 16 0.000357133 -0.000008447 0.000618285 17 1 -0.000016302 0.000000368 -0.000020713 18 8 0.000544094 0.000005093 0.000319570 19 8 -0.000058148 0.000003896 0.000073583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618285 RMS 0.000145873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551137 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.21918 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945114 1.416390 -0.170198 2 6 0 -0.901284 0.743670 -0.962792 3 6 0 -0.901607 -0.744375 -0.962609 4 6 0 -1.945595 -1.416445 -0.169672 5 6 0 -2.868391 -0.728894 0.529848 6 6 0 -2.868161 0.729416 0.529556 7 1 0 -1.933837 2.506520 -0.180621 8 1 0 -1.934678 -2.506579 -0.179672 9 1 0 -3.639166 -1.228496 1.115189 10 1 0 -3.638801 1.229499 1.114663 11 6 0 0.001187 1.469880 -1.643584 12 1 0 0.788595 1.040224 -2.247209 13 1 0 0.009701 2.549815 -1.653608 14 6 0 0.000415 -1.471142 -1.643404 15 1 0 0.787868 -1.041955 -2.247300 16 16 0 2.079631 -0.001266 0.815736 17 1 0 0.008454 -2.551078 -1.653174 18 8 0 1.863779 0.002559 2.203873 19 8 0 3.155263 0.001226 -0.089974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473207 0.000000 3 C 2.527000 1.488045 0.000000 4 C 2.832835 2.526998 1.473207 0.000000 5 C 2.438186 2.875053 2.468989 1.346702 0.000000 6 C 1.346701 2.468990 2.875057 2.438189 1.458310 7 H 1.090238 2.187601 3.499331 3.922997 3.441811 8 H 3.922995 3.499328 2.187599 1.090235 2.129648 9 H 3.393737 3.962756 3.470713 2.134098 1.089183 10 H 2.134097 3.470713 3.962760 3.393741 2.184226 11 C 2.441683 1.343619 2.486300 3.780641 4.218162 12 H 3.453787 2.143214 2.773405 4.222225 4.920912 13 H 2.703046 2.137588 3.487069 4.664383 4.878609 14 C 3.780643 2.486299 1.343620 2.441687 3.674779 15 H 4.222204 2.773383 2.143201 3.453781 4.602042 16 S 4.379542 3.550204 3.550001 4.379064 5.009400 17 H 4.664381 3.487064 2.137585 2.703050 4.045019 18 O 4.705613 4.268792 4.269881 4.707294 5.072555 19 O 5.293673 4.215283 4.216113 5.294799 6.099316 6 7 8 9 10 6 C 0.000000 7 H 2.129651 0.000000 8 H 3.441811 5.013099 0.000000 9 H 2.184224 4.305533 2.493079 0.000000 10 H 1.089183 2.493080 4.305533 2.457994 0.000000 11 C 3.674776 2.638029 4.658631 5.305113 4.573316 12 H 4.602053 3.719200 4.926534 6.004821 5.562360 13 H 4.045015 2.439037 5.614287 5.937685 4.766353 14 C 4.218168 4.658632 2.638035 4.573321 5.305119 15 H 4.920897 4.926511 3.719202 5.562352 6.004806 16 S 5.009635 4.836283 4.835505 5.856655 5.857013 17 H 4.878613 5.614286 2.439047 4.766361 5.937689 18 O 5.071777 5.135904 5.138613 5.743094 5.741964 19 O 6.098829 5.673064 5.674913 7.009201 7.008503 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.080015 1.799418 0.000000 14 C 2.941022 2.700512 4.020981 0.000000 15 H 2.700492 2.082179 3.722745 1.081191 0.000000 16 S 3.540121 3.483262 4.109779 3.539922 3.483371 17 H 4.020976 3.722761 5.100893 1.080010 1.799423 18 O 4.519426 4.695200 4.980590 4.521666 4.696971 19 O 3.810360 3.366645 4.339910 3.812359 3.368507 16 17 18 19 16 S 0.000000 17 H 4.109359 0.000000 18 O 1.404824 4.983985 0.000000 19 O 1.406166 4.342839 2.632427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422867 0.5795755 0.5564700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5430158758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130012083690E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.48D-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 -0.000063468 -0.000005530 -0.000067664 2 6 -0.000123265 0.000003657 -0.000152121 3 6 -0.000123588 -0.000003937 -0.000152715 4 6 -0.000063851 0.000005458 -0.000068056 5 6 0.000003323 -0.000003483 0.000006310 6 6 0.000003417 0.000003420 0.000006467 7 1 -0.000005500 -0.000000585 -0.000006256 8 1 -0.000005554 0.000000582 -0.000006305 9 1 0.000006571 0.000000792 0.000004118 10 1 0.000006577 -0.000000796 0.000004131 11 6 -0.000181034 -0.000005092 -0.000220064 12 1 -0.000020371 0.000000034 -0.000022052 13 1 -0.000015160 -0.000000353 -0.000019163 14 6 -0.000182467 0.000004996 -0.000221560 15 1 -0.000020525 -0.000000049 -0.000022189 16 16 0.000340221 -0.000008935 0.000589828 17 1 -0.000015337 0.000000350 -0.000019354 18 8 0.000524820 0.000005379 0.000298198 19 8 -0.000064808 0.000004091 0.000068448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589828 RMS 0.000138817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010347838 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.46358 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947770 1.416379 -0.173199 2 6 0 -0.906612 0.743653 -0.969303 3 6 0 -0.906955 -0.744365 -0.969144 4 6 0 -1.948268 -1.416437 -0.172692 5 6 0 -2.868494 -0.728895 0.530215 6 6 0 -2.868259 0.729415 0.529928 7 1 0 -1.936678 2.506506 -0.183872 8 1 0 -1.937547 -2.506569 -0.182952 9 1 0 -3.637221 -1.228489 1.118239 10 1 0 -3.636850 1.229493 1.117718 11 6 0 -0.006442 1.469824 -1.653156 12 1 0 0.779210 1.039987 -2.258934 13 1 0 0.002040 2.549742 -1.663390 14 6 0 -0.007274 -1.471095 -1.653049 15 1 0 0.778413 -1.041727 -2.259109 16 16 0 2.084901 -0.001422 0.824999 17 1 0 0.000704 -2.551014 -1.663065 18 8 0 1.880586 0.002747 2.214937 19 8 0 3.153841 0.001367 -0.088637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473212 0.000000 3 C 2.526982 1.488018 0.000000 4 C 2.832816 2.526980 1.473211 0.000000 5 C 2.438180 2.875054 2.468998 1.346703 0.000000 6 C 1.346702 2.468999 2.875058 2.438183 1.458309 7 H 1.090236 2.187599 3.499306 3.922976 3.441804 8 H 3.922973 3.499303 2.187598 1.090233 2.129647 9 H 3.393727 3.962752 3.470720 2.134101 1.089177 10 H 2.134100 3.470720 3.962756 3.393731 2.184219 11 C 2.441696 1.343608 2.486247 3.780604 4.218152 12 H 3.453749 2.143118 2.773196 4.222033 4.920776 13 H 2.703136 2.137607 3.487032 4.664383 4.878661 14 C 3.780606 2.486246 1.343610 2.441700 3.674790 15 H 4.222010 2.773172 2.143104 3.453742 4.601969 16 S 4.389646 3.567044 3.566807 4.389090 5.015201 17 H 4.664381 3.487026 2.137604 2.703140 4.045107 18 O 4.728409 4.296138 4.297317 4.730220 5.091890 19 O 5.294888 4.220644 4.221548 5.296107 6.097932 6 7 8 9 10 6 C 0.000000 7 H 2.129649 0.000000 8 H 3.441804 5.013075 0.000000 9 H 2.184216 4.305523 2.493086 0.000000 10 H 1.089177 2.493087 4.305523 2.457982 0.000000 11 C 3.674786 2.638051 4.658580 5.305099 4.573331 12 H 4.601982 3.719221 4.926310 6.004676 5.562308 13 H 4.045103 2.439154 5.614266 5.937736 4.766460 14 C 4.218159 4.658582 2.638057 4.573336 5.305105 15 H 4.920760 4.926285 3.719224 5.562300 6.004660 16 S 5.015474 4.845680 4.844772 5.859553 5.859972 17 H 4.878665 5.614264 2.439165 4.766468 5.937742 18 O 5.091054 5.156995 5.159911 5.758896 5.757681 19 O 6.097406 5.674343 5.676343 7.006255 7.005502 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.080000 1.799452 0.000000 14 C 2.940919 2.700219 4.020861 0.000000 15 H 2.700197 2.081713 3.722403 1.081189 0.000000 16 S 3.560833 3.507136 4.127811 3.560598 3.507259 17 H 4.020856 3.722420 5.100756 1.079995 1.799458 18 O 4.547014 4.722755 5.005751 4.549455 4.724701 19 O 3.819879 3.380501 4.348322 3.822064 3.382550 16 17 18 19 16 S 0.000000 17 H 4.127318 0.000000 18 O 1.404881 5.009446 0.000000 19 O 1.406190 4.351522 2.632040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357661 0.5776087 0.5536816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2881425217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605968275E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.45D-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 -0.000060703 -0.000005271 -0.000064692 2 6 -0.000116056 0.000003490 -0.000142450 3 6 -0.000116397 -0.000003778 -0.000143087 4 6 -0.000061111 0.000005200 -0.000065112 5 6 0.000001391 -0.000003328 0.000003143 6 6 0.000001491 0.000003257 0.000003316 7 1 -0.000005251 -0.000000558 -0.000005963 8 1 -0.000005309 0.000000555 -0.000006016 9 1 0.000005998 0.000000753 0.000003502 10 1 0.000006005 -0.000000757 0.000003516 11 6 -0.000169568 -0.000004793 -0.000204723 12 1 -0.000019087 0.000000057 -0.000020444 13 1 -0.000014188 -0.000000332 -0.000017814 14 6 -0.000171098 0.000004713 -0.000206309 15 1 -0.000019252 -0.000000070 -0.000020590 16 16 0.000323561 -0.000009445 0.000561447 17 1 -0.000014377 0.000000331 -0.000018016 18 8 0.000505379 0.000005681 0.000276727 19 8 -0.000071429 0.000004295 0.000063563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561447 RMS 0.000131812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011279031 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.70799 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950455 1.416367 -0.176231 2 6 0 -0.911907 0.743636 -0.975740 3 6 0 -0.912272 -0.744355 -0.975608 4 6 0 -1.950972 -1.416430 -0.175744 5 6 0 -2.868685 -0.728895 0.530451 6 6 0 -2.868443 0.729413 0.530171 7 1 0 -1.939546 2.506492 -0.187147 8 1 0 -1.940446 -2.506559 -0.186260 9 1 0 -3.635411 -1.228482 1.121076 10 1 0 -3.635032 1.229486 1.120561 11 6 0 -0.013982 1.469769 -1.662556 12 1 0 0.769954 1.039758 -2.270429 13 1 0 -0.005525 2.549672 -1.672986 14 6 0 -0.014882 -1.471050 -1.662531 15 1 0 0.769078 -1.041507 -2.270699 16 16 0 2.090163 -0.001596 0.834287 17 1 0 -0.006963 -2.550952 -1.672783 18 8 0 1.897672 0.002957 2.225968 19 8 0 3.152154 0.001524 -0.087453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473216 0.000000 3 C 2.526963 1.487990 0.000000 4 C 2.832797 2.526961 1.473215 0.000000 5 C 2.438174 2.875054 2.469008 1.346704 0.000000 6 C 1.346704 2.469009 2.875059 2.438178 1.458308 7 H 1.090234 2.187597 3.499280 3.922955 3.441798 8 H 3.922952 3.499277 2.187596 1.090231 2.129646 9 H 3.393716 3.962747 3.470727 2.134104 1.089172 10 H 2.134103 3.470727 3.962751 3.393721 2.184211 11 C 2.441709 1.343598 2.486196 3.780567 4.218143 12 H 3.453712 2.143027 2.772996 4.221848 4.920645 13 H 2.703222 2.137626 3.486996 4.664382 4.878710 14 C 3.780569 2.486195 1.343599 2.441713 3.674800 15 H 4.221824 2.772970 2.143012 3.453705 4.601900 16 S 4.399813 3.583851 3.583577 4.399169 5.021100 17 H 4.664380 3.486990 2.137623 2.703227 4.045192 18 O 4.751459 4.323572 4.324852 4.753414 5.111608 19 O 5.295874 4.225681 4.226668 5.297196 6.096378 6 7 8 9 10 6 C 0.000000 7 H 2.129648 0.000000 8 H 3.441797 5.013051 0.000000 9 H 2.184208 4.305512 2.493093 0.000000 10 H 1.089171 2.493094 4.305513 2.457969 0.000000 11 C 3.674796 2.638071 4.658530 5.305084 4.573345 12 H 4.601913 3.719242 4.926093 6.004537 5.562259 13 H 4.045187 2.439266 5.614245 5.937786 4.766563 14 C 4.218150 4.658532 2.638078 4.573351 5.305091 15 H 4.920629 4.926066 3.719245 5.562250 6.004519 16 S 5.021417 4.855140 4.854087 5.862567 5.863052 17 H 4.878715 5.614243 2.439278 4.766572 5.937792 18 O 5.110706 5.178324 5.181473 5.775139 5.773830 19 O 6.095808 5.675404 5.677572 7.003178 7.002364 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079986 1.799485 0.000000 14 C 2.940819 2.699937 4.020746 0.000000 15 H 2.699913 2.081264 3.722074 1.081189 0.000000 16 S 3.581420 3.530811 4.145756 3.581146 3.530951 17 H 4.020740 3.722093 5.100624 1.079980 1.799491 18 O 4.574558 4.750188 5.030880 4.577225 4.752330 19 O 3.828984 3.393846 4.356365 3.831379 3.396105 16 17 18 19 16 S 0.000000 17 H 4.145184 0.000000 18 O 1.404938 5.034913 0.000000 19 O 1.406215 4.359866 2.631662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294531 0.5756216 0.5509126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0364806608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 -0.000001 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131167463733E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057953 -0.000004993 -0.000061713 2 6 -0.000108887 0.000003306 -0.000132872 3 6 -0.000109246 -0.000003605 -0.000133552 4 6 -0.000058389 0.000004922 -0.000062165 5 6 -0.000000591 -0.000003151 0.000000110 6 6 -0.000000485 0.000003072 0.000000299 7 1 -0.000005006 -0.000000531 -0.000005672 8 1 -0.000005068 0.000000528 -0.000005729 9 1 0.000005414 0.000000710 0.000002910 10 1 0.000005422 -0.000000715 0.000002926 11 6 -0.000158133 -0.000004476 -0.000189593 12 1 -0.000017796 0.000000073 -0.000018870 13 1 -0.000013217 -0.000000311 -0.000016481 14 6 -0.000159770 0.000004413 -0.000191279 15 1 -0.000017972 -0.000000085 -0.000019024 16 16 0.000307240 -0.000009979 0.000533228 17 1 -0.000013419 0.000000311 -0.000016695 18 8 0.000485838 0.000006002 0.000255173 19 8 -0.000077981 0.000004509 0.000058999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533228 RMS 0.000124884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012373801 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 12.95239 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953172 1.416355 -0.179293 2 6 0 -0.917165 0.743618 -0.982095 3 6 0 -0.917556 -0.744345 -0.981992 4 6 0 -1.953711 -1.416423 -0.178831 5 6 0 -2.868975 -0.728895 0.530545 6 6 0 -2.868725 0.729411 0.530274 7 1 0 -1.942443 2.506477 -0.190446 8 1 0 -1.943378 -2.506549 -0.189597 9 1 0 -3.633754 -1.228476 1.123684 10 1 0 -3.633368 1.229480 1.123176 11 6 0 -0.021420 1.469717 -1.671769 12 1 0 0.760848 1.039537 -2.281670 13 1 0 -0.012983 2.549604 -1.682380 14 6 0 -0.022396 -1.471007 -1.671837 15 1 0 0.759883 -1.041295 -2.282047 16 16 0 2.095414 -0.001792 0.843598 17 1 0 -0.014536 -2.550893 -1.682315 18 8 0 1.915055 0.003193 2.236959 19 8 0 3.150182 0.001699 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473220 0.000000 3 C 2.526945 1.487963 0.000000 4 C 2.832778 2.526943 1.473219 0.000000 5 C 2.438168 2.875054 2.469017 1.346706 0.000000 6 C 1.346705 2.469017 2.875060 2.438173 1.458307 7 H 1.090232 2.187595 3.499255 3.922934 3.441791 8 H 3.922930 3.499251 2.187594 1.090228 2.129645 9 H 3.393706 3.962741 3.470733 2.134107 1.089166 10 H 2.134106 3.470733 3.962746 3.393711 2.184203 11 C 2.441721 1.343588 2.486146 3.780532 4.218134 12 H 3.453677 2.142940 2.772803 4.221671 4.920520 13 H 2.703305 2.137645 3.486961 4.664381 4.878758 14 C 3.780534 2.486145 1.343590 2.441725 3.674809 15 H 4.221645 2.772775 2.142924 3.453669 4.601834 16 S 4.410046 3.600614 3.600299 4.409304 5.027110 17 H 4.664379 3.486954 2.137641 2.703310 4.045274 18 O 4.774776 4.351092 4.352487 4.776893 5.131739 19 O 5.296612 4.230361 4.231440 5.298050 6.094643 6 7 8 9 10 6 C 0.000000 7 H 2.129648 0.000000 8 H 3.441791 5.013027 0.000000 9 H 2.184200 4.305502 2.493100 0.000000 10 H 1.089165 2.493101 4.305503 2.457956 0.000000 11 C 3.674805 2.638090 4.658482 5.305070 4.573358 12 H 4.601848 3.719262 4.925884 6.004402 5.562211 13 H 4.045269 2.439373 5.614224 5.937833 4.766661 14 C 4.218141 4.658484 2.638097 4.573365 5.305077 15 H 4.920502 4.925855 3.719266 5.562201 6.004383 16 S 5.027476 4.864664 4.863450 5.865712 5.866272 17 H 4.878764 5.614222 2.439386 4.766671 5.937840 18 O 5.130762 5.199905 5.203315 5.791863 5.790448 19 O 6.094025 5.676227 5.678583 6.999965 6.999083 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079972 1.799518 0.000000 14 C 2.940723 2.699666 4.020635 0.000000 15 H 2.699639 2.080832 3.721757 1.081188 0.000000 16 S 3.601860 3.554255 4.163595 3.601545 3.554415 17 H 4.020629 3.721778 5.100496 1.079965 1.799524 18 O 4.602041 4.777469 5.055963 4.604962 4.779832 19 O 3.837631 3.406622 4.363997 3.840262 3.409116 16 17 18 19 16 S 0.000000 17 H 4.162937 0.000000 18 O 1.404995 5.060374 0.000000 19 O 1.406240 4.367836 2.631294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233547 0.5736141 0.5481639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7881911656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 -0.000001 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131696974576E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055254 -0.000004696 -0.000058733 2 6 -0.000101764 0.000003105 -0.000123415 3 6 -0.000102146 -0.000003416 -0.000124148 4 6 -0.000055722 0.000004624 -0.000059221 5 6 -0.000002609 -0.000002978 -0.000002787 6 6 -0.000002497 0.000002890 -0.000002581 7 1 -0.000004763 -0.000000499 -0.000005379 8 1 -0.000004830 0.000000496 -0.000005440 9 1 0.000004819 0.000000665 0.000002344 10 1 0.000004827 -0.000000672 0.000002362 11 6 -0.000146780 -0.000004157 -0.000174730 12 1 -0.000016501 0.000000091 -0.000017323 13 1 -0.000012259 -0.000000289 -0.000015178 14 6 -0.000148531 0.000004111 -0.000176521 15 1 -0.000016690 -0.000000103 -0.000017485 16 16 0.000291336 -0.000010540 0.000505213 17 1 -0.000012476 0.000000291 -0.000015407 18 8 0.000466255 0.000006344 0.000233611 19 8 -0.000084414 0.000004732 0.000054819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505213 RMS 0.000118060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013656950 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.19679 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955927 1.416343 -0.182389 2 6 0 -0.922379 0.743601 -0.988356 3 6 0 -0.922798 -0.744336 -0.988287 4 6 0 -1.956490 -1.416416 -0.181953 5 6 0 -2.869378 -0.728896 0.530487 6 6 0 -2.869120 0.729409 0.530225 7 1 0 -1.945372 2.506463 -0.193770 8 1 0 -1.946348 -2.506540 -0.192964 9 1 0 -3.632274 -1.228470 1.126042 10 1 0 -3.631878 1.229473 1.125543 11 6 0 -0.028740 1.469666 -1.680775 12 1 0 0.751915 1.039324 -2.292627 13 1 0 -0.020319 2.549538 -1.691553 14 6 0 -0.029804 -1.470966 -1.680948 15 1 0 0.750848 -1.041093 -2.293126 16 16 0 2.100655 -0.002012 0.852932 17 1 0 -0.022003 -2.550836 -1.691645 18 8 0 1.932754 0.003459 2.247904 19 8 0 3.147900 0.001895 -0.085602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473223 0.000000 3 C 2.526927 1.487937 0.000000 4 C 2.832759 2.526924 1.473223 0.000000 5 C 2.438162 2.875054 2.469025 1.346707 0.000000 6 C 1.346706 2.469026 2.875060 2.438167 1.458305 7 H 1.090230 2.187593 3.499229 3.922913 3.441784 8 H 3.922908 3.499225 2.187591 1.090226 2.129644 9 H 3.393695 3.962735 3.470739 2.134110 1.089160 10 H 2.134108 3.470739 3.962741 3.393701 2.184195 11 C 2.441732 1.343579 2.486098 3.780497 4.218125 12 H 3.453644 2.142856 2.772618 4.221500 4.920400 13 H 2.703384 2.137664 3.486926 4.664380 4.878804 14 C 3.780500 2.486097 1.343580 2.441737 3.674819 15 H 4.221472 2.772587 2.142839 3.453635 4.601770 16 S 4.420348 3.617322 3.616961 4.419497 5.033245 17 H 4.664378 3.486919 2.137659 2.703390 4.045353 18 O 4.798374 4.378695 4.380218 4.800674 5.152313 19 O 5.297082 4.234650 4.235833 5.298650 6.092721 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441784 5.013002 0.000000 9 H 2.184191 4.305492 2.493107 0.000000 10 H 1.089159 2.493109 4.305492 2.457943 0.000000 11 C 3.674814 2.638107 4.658435 5.305055 4.573370 12 H 4.601786 3.719281 4.925684 6.004273 5.562165 13 H 4.045347 2.439475 5.614203 5.937878 4.766756 14 C 4.218133 4.658437 2.638115 4.573377 5.305064 15 H 4.920381 4.925652 3.719285 5.562155 6.004253 16 S 5.033665 4.874256 4.872863 5.869009 5.869652 17 H 4.878810 5.614201 2.439490 4.766767 5.937886 18 O 5.151254 5.221749 5.225454 5.809110 5.807576 19 O 6.092048 5.676793 5.679361 6.996616 6.995657 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.079959 1.799550 0.000000 14 C 2.940632 2.699406 4.020529 0.000000 15 H 2.699377 2.080417 3.721453 1.081189 0.000000 16 S 3.622131 3.577433 4.181309 3.621772 3.577618 17 H 4.020522 3.721476 5.100374 1.079951 1.799556 18 O 4.629443 4.804563 5.080978 4.632650 4.807176 19 O 3.845773 3.418767 4.371175 3.848669 3.421527 16 17 18 19 16 S 0.000000 17 H 4.180556 0.000000 18 O 1.405051 5.085818 0.000000 19 O 1.406265 4.375396 2.630938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174793 0.5715860 0.5454367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5434532594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 -0.000001 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132195027641E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052592 -0.000004378 -0.000055774 2 6 -0.000094745 0.000002887 -0.000114111 3 6 -0.000095151 -0.000003213 -0.000114901 4 6 -0.000053098 0.000004305 -0.000056302 5 6 -0.000004673 -0.000002786 -0.000005535 6 6 -0.000004555 0.000002687 -0.000005310 7 1 -0.000004526 -0.000000466 -0.000005090 8 1 -0.000004597 0.000000463 -0.000005155 9 1 0.000004215 0.000000616 0.000001810 10 1 0.000004223 -0.000000624 0.000001828 11 6 -0.000135544 -0.000003823 -0.000160171 12 1 -0.000015208 0.000000102 -0.000015820 13 1 -0.000011312 -0.000000265 -0.000013901 14 6 -0.000137421 0.000003792 -0.000162078 15 1 -0.000015409 -0.000000112 -0.000015991 16 16 0.000275947 -0.000011130 0.000477508 17 1 -0.000011545 0.000000270 -0.000014147 18 8 0.000446697 0.000006709 0.000212051 19 8 -0.000090705 0.000004965 0.000051092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477508 RMS 0.000111368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170588 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.44118 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958722 1.416330 -0.185517 2 6 0 -0.927542 0.743583 -0.994514 3 6 0 -0.927994 -0.744327 -0.994484 4 6 0 -1.959314 -1.416410 -0.185113 5 6 0 -2.869909 -0.728897 0.530264 6 6 0 -2.869641 0.729407 0.530013 7 1 0 -1.948338 2.506448 -0.197120 8 1 0 -1.949360 -2.506530 -0.196364 9 1 0 -3.630992 -1.228464 1.128128 10 1 0 -3.630587 1.229466 1.127639 11 6 0 -0.035927 1.469617 -1.689552 12 1 0 0.743179 1.039120 -2.303269 13 1 0 -0.027515 2.549475 -1.700483 14 6 0 -0.037091 -1.470928 -1.689845 15 1 0 0.741997 -1.040899 -2.303906 16 16 0 2.105885 -0.002261 0.862285 17 1 0 -0.029348 -2.550783 -1.700753 18 8 0 1.950789 0.003760 2.258792 19 8 0 3.145284 0.002115 -0.084965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473227 0.000000 3 C 2.526909 1.487910 0.000000 4 C 2.832740 2.526906 1.473227 0.000000 5 C 2.438156 2.875054 2.469034 1.346708 0.000000 6 C 1.346707 2.469035 2.875061 2.438161 1.458303 7 H 1.090228 2.187591 3.499204 3.922891 3.441778 8 H 3.922887 3.499199 2.187589 1.090224 2.129643 9 H 3.393683 3.962729 3.470745 2.134112 1.089154 10 H 2.134111 3.470744 3.962735 3.393690 2.184187 11 C 2.441742 1.343570 2.486051 3.780464 4.218116 12 H 3.453612 2.142777 2.772440 4.221337 4.920285 13 H 2.703461 2.137682 3.486894 4.664379 4.878848 14 C 3.780467 2.486051 1.343572 2.441748 3.674827 15 H 4.221306 2.772407 2.142758 3.453603 4.601709 16 S 4.430724 3.633959 3.633548 4.429752 5.039521 17 H 4.664377 3.486886 2.137677 2.703467 4.045429 18 O 4.822269 4.406374 4.408042 4.824776 5.173368 19 O 5.297263 4.238510 4.239811 5.298978 6.090603 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441777 5.012978 0.000000 9 H 2.184183 4.305481 2.493114 0.000000 10 H 1.089153 2.493116 4.305482 2.457930 0.000000 11 C 3.674822 2.638122 4.658389 5.305041 4.573381 12 H 4.601726 3.719299 4.925491 6.004149 5.562121 13 H 4.045422 2.439573 5.614183 5.937921 4.766846 14 C 4.218126 4.658392 2.638130 4.573389 5.305050 15 H 4.920265 4.925456 3.719303 5.562110 6.004127 16 S 5.040001 4.883921 4.882327 5.872479 5.873217 17 H 4.878855 5.614180 2.439589 4.766858 5.937929 18 O 5.172214 5.243868 5.247906 5.826926 5.825258 19 O 6.089867 5.677081 5.679887 6.993128 6.992083 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 H 1.079946 1.799581 0.000000 14 C 2.940545 2.699158 4.020428 0.000000 15 H 2.699127 2.080019 3.721162 1.081191 0.000000 16 S 3.642205 3.600302 4.198873 3.641798 3.600517 17 H 4.020421 3.721187 5.100258 1.079937 1.799588 18 O 4.656738 4.831429 5.105900 4.660269 4.834326 19 O 3.853358 3.430213 4.377853 3.856553 3.433273 16 17 18 19 16 S 0.000000 17 H 4.198017 0.000000 18 O 1.405107 5.111226 0.000000 19 O 1.406290 4.382504 2.630593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118367 0.5695370 0.5427321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3024731059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 -0.000001 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132662272804E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049989 -0.000004038 -0.000052855 2 6 -0.000087860 0.000002651 -0.000104994 3 6 -0.000088291 -0.000002993 -0.000105841 4 6 -0.000050534 0.000003963 -0.000053423 5 6 -0.000006775 -0.000002573 -0.000008128 6 6 -0.000006648 0.000002464 -0.000007881 7 1 -0.000004293 -0.000000431 -0.000004802 8 1 -0.000004370 0.000000429 -0.000004874 9 1 0.000003604 0.000000564 0.000001307 10 1 0.000003613 -0.000000574 0.000001329 11 6 -0.000124468 -0.000003477 -0.000145963 12 1 -0.000013920 0.000000108 -0.000014358 13 1 -0.000010381 -0.000000242 -0.000012658 14 6 -0.000126484 0.000003461 -0.000148001 15 1 -0.000014136 -0.000000117 -0.000014543 16 16 0.000261153 -0.000011760 0.000450196 17 1 -0.000010630 0.000000247 -0.000012919 18 8 0.000427227 0.000007105 0.000190525 19 8 -0.000096818 0.000005213 0.000047882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450196 RMS 0.000104839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016960543 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24440 NET REACTION COORDINATE UP TO THIS POINT = 13.68558 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961563 1.416317 -0.188679 2 6 0 -0.932646 0.743565 -1.000554 3 6 0 -0.933136 -0.744318 -1.000569 4 6 0 -1.962188 -1.416404 -0.188312 5 6 0 -2.870587 -0.728898 0.529861 6 6 0 -2.870308 0.729404 0.529622 7 1 0 -1.951345 2.506432 -0.200495 8 1 0 -1.952420 -2.506521 -0.199798 9 1 0 -3.629939 -1.228458 1.129917 10 1 0 -3.629521 1.229459 1.129440 11 6 0 -0.042961 1.469570 -1.698074 12 1 0 0.734672 1.038925 -2.313558 13 1 0 -0.034552 2.549414 -1.709144 14 6 0 -0.044238 -1.470893 -1.698504 15 1 0 0.733357 -1.040713 -2.314353 16 16 0 2.111103 -0.002543 0.871653 17 1 0 -0.036556 -2.550732 -1.709618 18 8 0 1.969183 0.004101 2.269613 19 8 0 3.142310 0.002362 -0.084543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473230 0.000000 3 C 2.526890 1.487884 0.000000 4 C 2.832721 2.526887 1.473230 0.000000 5 C 2.438149 2.875054 2.469042 1.346710 0.000000 6 C 1.346709 2.469043 2.875061 2.438155 1.458301 7 H 1.090227 2.187588 3.499178 3.922870 3.441771 8 H 3.922865 3.499173 2.187586 1.090221 2.129643 9 H 3.393672 3.962723 3.470750 2.134114 1.089147 10 H 2.134113 3.470750 3.962729 3.393679 2.184178 11 C 2.441751 1.343562 2.486007 3.780432 4.218107 12 H 3.453581 2.142701 2.772270 4.221180 4.920175 13 H 2.703534 2.137700 3.486862 4.664378 4.878890 14 C 3.780435 2.486006 1.343564 2.441757 3.674836 15 H 4.221147 2.772234 2.142680 3.453571 4.601651 16 S 4.441180 3.650513 3.650046 4.440071 5.045954 17 H 4.664375 3.486853 2.137695 2.703541 4.045502 18 O 4.846475 4.434118 4.435952 4.849217 5.194939 19 O 5.297135 4.241901 4.243335 5.299015 6.088281 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441770 5.012953 0.000000 9 H 2.184174 4.305471 2.493121 0.000000 10 H 1.089147 2.493123 4.305471 2.457917 0.000000 11 C 3.674830 2.638135 4.658344 5.305026 4.573391 12 H 4.601670 3.719315 4.925306 6.004030 5.562079 13 H 4.045495 2.439665 5.614163 5.937962 4.766933 14 C 4.218118 4.658348 2.638144 4.573400 5.305037 15 H 4.920153 4.925267 3.719319 5.562067 6.004006 16 S 5.046502 4.893663 4.891844 5.876149 5.876993 17 H 4.878898 5.614159 2.439683 4.766946 5.937971 18 O 5.193679 5.266273 5.270691 5.845363 5.843541 19 O 6.087476 5.677071 5.680146 6.989505 6.988363 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.079933 1.799611 0.000000 14 C 2.940464 2.698922 4.020333 0.000000 15 H 2.698887 2.079638 3.720883 1.081193 0.000000 16 S 3.662049 3.622814 4.216258 3.661592 3.623067 17 H 4.020325 3.720910 5.100147 1.079924 1.799619 18 O 4.683894 4.858018 5.130700 4.687795 4.861239 19 O 3.860328 3.440885 4.383977 3.863864 3.444287 16 17 18 19 16 S 0.000000 17 H 4.215290 0.000000 18 O 1.405161 5.136579 0.000000 19 O 1.406315 4.389117 2.630263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064384 0.5674668 0.5400514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0654860352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000369 -0.000001 -0.000447 Rot= 1.000000 -0.000001 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133099480613E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.53D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047460 -0.000003678 -0.000049973 2 6 -0.000081127 0.000002395 -0.000096088 3 6 -0.000081588 -0.000002759 -0.000097001 4 6 -0.000048047 0.000003602 -0.000050588 5 6 -0.000008904 -0.000002352 -0.000010562 6 6 -0.000008768 0.000002231 -0.000010291 7 1 -0.000004069 -0.000000393 -0.000004523 8 1 -0.000004153 0.000000392 -0.000004600 9 1 0.000002986 0.000000509 0.000000838 10 1 0.000002997 -0.000000520 0.000000862 11 6 -0.000113601 -0.000003122 -0.000132152 12 1 -0.000012641 0.000000109 -0.000012946 13 1 -0.000009468 -0.000000216 -0.000011449 14 6 -0.000115767 0.000003123 -0.000134332 15 1 -0.000012876 -0.000000118 -0.000013144 16 16 0.000247036 -0.000012431 0.000423360 17 1 -0.000009736 0.000000224 -0.000011729 18 8 0.000407909 0.000007532 0.000169061 19 8 -0.000102723 0.000005475 0.000045256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423360 RMS 0.000098502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019084583 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 13.92998 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964457 1.416304 -0.191877 2 6 0 -0.937682 0.743547 -1.006462 3 6 0 -0.938216 -0.744311 -1.006528 4 6 0 -1.965119 -1.416398 -0.191552 5 6 0 -2.871431 -0.728899 0.529263 6 6 0 -2.871139 0.729400 0.529039 7 1 0 -1.954398 2.506416 -0.203897 8 1 0 -1.955534 -2.506512 -0.203266 9 1 0 -3.629143 -1.228452 1.131381 10 1 0 -3.628711 1.229451 1.130919 11 6 0 -0.049819 1.469526 -1.706312 12 1 0 0.726427 1.038737 -2.323451 13 1 0 -0.041407 2.549356 -1.717506 14 6 0 -0.051228 -1.470861 -1.706900 15 1 0 0.724959 -1.040536 -2.324427 16 16 0 2.116309 -0.002863 0.881030 17 1 0 -0.043607 -2.550685 -1.718215 18 8 0 1.987955 0.004491 2.280351 19 8 0 3.138951 0.002641 -0.084352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473234 0.000000 3 C 2.526872 1.487857 0.000000 4 C 2.832702 2.526869 1.473234 0.000000 5 C 2.438143 2.875053 2.469051 1.346711 0.000000 6 C 1.346710 2.469052 2.875062 2.438150 1.458299 7 H 1.090225 2.187586 3.499153 3.922848 3.441764 8 H 3.922843 3.499147 2.187583 1.090219 2.129642 9 H 3.393660 3.962716 3.470755 2.134116 1.089141 10 H 2.134114 3.470754 3.962724 3.393668 2.184169 11 C 2.441759 1.343554 2.485964 3.780401 4.218099 12 H 3.453552 2.142629 2.772108 4.221031 4.920071 13 H 2.703604 2.137719 3.486832 4.664377 4.878931 14 C 3.780405 2.485964 1.343556 2.441766 3.674843 15 H 4.220994 2.772068 2.142605 3.453541 4.601596 16 S 4.451721 3.666963 3.666434 4.450458 5.052566 17 H 4.664373 3.486822 2.137712 2.703612 4.045572 18 O 4.871005 4.461916 4.463939 4.874016 5.217069 19 O 5.296676 4.244781 4.246367 5.298745 6.085751 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441763 5.012929 0.000000 9 H 2.184164 4.305460 2.493128 0.000000 10 H 1.089140 2.493130 4.305460 2.457903 0.000000 11 C 3.674837 2.638146 4.658302 5.305012 4.573399 12 H 4.601616 3.719330 4.925128 6.003916 5.562038 13 H 4.045564 2.439753 5.614143 5.938000 4.767015 14 C 4.218112 4.658305 2.638156 4.573409 5.305024 15 H 4.920047 4.925086 3.719335 5.562025 6.003890 16 S 5.053191 4.903489 4.901415 5.880048 5.881012 17 H 4.878939 5.614139 2.439772 4.767029 5.938010 18 O 5.215686 5.288976 5.293827 5.864476 5.862479 19 O 6.084867 5.676740 5.680121 6.985749 6.984497 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.079921 1.799641 0.000000 14 C 2.940387 2.698697 4.020243 0.000000 15 H 2.698659 2.079274 3.720617 1.081197 0.000000 16 S 3.681627 3.644914 4.233432 3.681116 3.645213 17 H 4.020234 3.720647 5.100042 1.079911 1.799649 18 O 4.710874 4.884272 5.155338 4.715199 4.887865 19 O 3.866621 3.450700 4.389490 3.870544 3.454492 16 17 18 19 16 S 0.000000 17 H 4.232342 0.000000 18 O 1.405215 5.161851 0.000000 19 O 1.406339 4.395186 2.629946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012979 0.5653749 0.5373961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8327617498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000367 -0.000001 -0.000440 Rot= 1.000000 -0.000001 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133507538280E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-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 -0.000045015 -0.000003297 -0.000047152 2 6 -0.000074585 0.000002121 -0.000087426 3 6 -0.000075080 -0.000002506 -0.000088412 4 6 -0.000045651 0.000003217 -0.000047819 5 6 -0.000011057 -0.000002116 -0.000012831 6 6 -0.000010910 0.000001982 -0.000012536 7 1 -0.000003853 -0.000000354 -0.000004246 8 1 -0.000003943 0.000000352 -0.000004329 9 1 0.000002366 0.000000451 0.000000405 10 1 0.000002378 -0.000000463 0.000000431 11 6 -0.000102974 -0.000002759 -0.000118770 12 1 -0.000011379 0.000000105 -0.000011586 13 1 -0.000008576 -0.000000191 -0.000010278 14 6 -0.000105309 0.000002773 -0.000121111 15 1 -0.000011632 -0.000000113 -0.000011798 16 16 0.000233687 -0.000013153 0.000397085 17 1 -0.000008866 0.000000199 -0.000010578 18 8 0.000388798 0.000007998 0.000147681 19 8 -0.000108397 0.000005754 0.000043268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397085 RMS 0.000092386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021609382 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 14.17437 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967410 1.416290 -0.195111 2 6 0 -0.942641 0.743528 -1.012219 3 6 0 -0.943225 -0.744304 -1.012345 4 6 0 -1.968116 -1.416393 -0.194836 5 6 0 -2.872465 -0.728900 0.528451 6 6 0 -2.872157 0.729396 0.528244 7 1 0 -1.957503 2.506400 -0.207325 8 1 0 -1.958711 -2.506503 -0.206773 9 1 0 -3.628641 -1.228447 1.132490 10 1 0 -3.628193 1.229442 1.132044 11 6 0 -0.056478 1.469483 -1.714231 12 1 0 0.718481 1.038556 -2.332898 13 1 0 -0.048053 2.549300 -1.725534 14 6 0 -0.058039 -1.470832 -1.715001 15 1 0 0.716836 -1.040368 -2.334084 16 16 0 2.121502 -0.003228 0.890408 17 1 0 -0.050482 -2.550642 -1.726515 18 8 0 2.007129 0.004937 2.290989 19 8 0 3.135180 0.002958 -0.084412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.526854 1.487832 0.000000 4 C 2.832683 2.526850 1.473237 0.000000 5 C 2.438136 2.875053 2.469059 1.346713 0.000000 6 C 1.346711 2.469060 2.875063 2.438144 1.458297 7 H 1.090223 2.187583 3.499127 3.922827 3.441756 8 H 3.922821 3.499121 2.187580 1.090217 2.129642 9 H 3.393648 3.962709 3.470759 2.134118 1.089134 10 H 2.134116 3.470759 3.962717 3.393657 2.184160 11 C 2.441766 1.343546 2.485924 3.780371 4.218091 12 H 3.453525 2.142560 2.771952 4.220888 4.919971 13 H 2.703671 2.137736 3.486803 4.664375 4.878969 14 C 3.780376 2.485923 1.343549 2.441774 3.674851 15 H 4.220848 2.771908 2.142534 3.453513 4.601543 16 S 4.462353 3.683288 3.682692 4.460916 5.059379 17 H 4.664372 3.486792 2.137729 2.703680 4.045639 18 O 4.895873 4.489749 4.491989 4.899192 5.239799 19 O 5.295866 4.247105 4.248865 5.298149 6.083010 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441756 5.012903 0.000000 9 H 2.184155 4.305448 2.493135 0.000000 10 H 1.089133 2.493137 4.305449 2.457890 0.000000 11 C 3.674843 2.638154 4.658260 5.304997 4.573407 12 H 4.601565 3.719344 4.924958 6.003806 5.561999 13 H 4.045630 2.439835 5.614124 5.938037 4.767093 14 C 4.218105 4.658264 2.638166 4.573418 5.305011 15 H 4.919945 4.924912 3.719349 5.561985 6.003779 16 S 5.060092 4.913404 4.911042 5.884209 5.885309 17 H 4.878979 5.614119 2.439856 4.767109 5.938048 18 O 5.238276 5.311986 5.317333 5.884323 5.882127 19 O 6.082036 5.676068 5.679797 6.981868 6.980490 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.079909 1.799670 0.000000 14 C 2.940316 2.698483 4.020158 0.000000 15 H 2.698442 2.078926 3.720364 1.081201 0.000000 16 S 3.700895 3.666536 4.250356 3.700327 3.666892 17 H 4.020148 3.720396 5.099942 1.079897 1.799679 18 O 4.737632 4.910124 5.179770 4.742444 4.914145 19 O 3.872168 3.459565 4.394328 3.876536 3.463804 16 17 18 19 16 S 0.000000 17 H 4.249132 0.000000 18 O 1.405267 5.187011 0.000000 19 O 1.406363 4.400661 2.629645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964312 0.5632609 0.5347680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6046115161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\ChelatropicTSOptIRC.chk" B after Tr= -0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000001 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133887444739E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042671 -0.000002896 -0.000044397 2 6 -0.000068251 0.000001821 -0.000079032 3 6 -0.000068788 -0.000002239 -0.000080101 4 6 -0.000043357 0.000002815 -0.000045119 5 6 -0.000013227 -0.000001867 -0.000014940 6 6 -0.000013068 0.000001721 -0.000014612 7 1 -0.000003645 -0.000000311 -0.000003975 8 1 -0.000003743 0.000000312 -0.000004066 9 1 0.000001745 0.000000390 0.000000008 10 1 0.000001759 -0.000000404 0.000000034 11 6 -0.000092633 -0.000002388 -0.000105851 12 1 -0.000010136 0.000000095 -0.000010281 13 1 -0.000007711 -0.000000162 -0.000009146 14 6 -0.000095148 0.000002416 -0.000108374 15 1 -0.000010411 -0.000000107 -0.000010506 16 16 0.000221176 -0.000013934 0.000371435 17 1 -0.000008024 0.000000177 -0.000009472 18 8 0.000369953 0.000008510 0.000126413 19 8 -0.000113819 0.000006053 0.000041983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371435 RMS 0.000086522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024612974 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24439 NET REACTION COORDINATE UP TO THIS POINT = 14.41876 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41876 2 -0.01735 -14.17437 3 -0.01731 -13.92998 4 -0.01727 -13.68558 5 -0.01722 -13.44118 6 -0.01717 -13.19679 7 -0.01712 -12.95239 8 -0.01706 -12.70799 9 -0.01700 -12.46358 10 -0.01694 -12.21918 11 -0.01687 -11.97478 12 -0.01680 -11.73038 13 -0.01673 -11.48597 14 -0.01666 -11.24157 15 -0.01658 -10.99716 16 -0.01650 -10.75276 17 -0.01641 -10.50835 18 -0.01632 -10.26395 19 -0.01623 -10.01954 20 -0.01613 -9.77513 21 -0.01603 -9.53073 22 -0.01593 -9.28632 23 -0.01583 -9.04192 24 -0.01572 -8.79751 25 -0.01560 -8.55311 26 -0.01548 -8.30870 27 -0.01536 -8.06430 28 -0.01523 -7.81990 29 -0.01509 -7.57549 30 -0.01495 -7.33109 31 -0.01480 -7.08669 32 -0.01464 -6.84228 33 -0.01447 -6.59788 34 -0.01428 -6.35348 35 -0.01409 -6.10907 36 -0.01388 -5.86467 37 -0.01365 -5.62027 38 -0.01341 -5.37587 39 -0.01314 -5.13147 40 -0.01285 -4.88708 41 -0.01254 -4.64269 42 -0.01220 -4.39832 43 -0.01183 -4.15395 44 -0.01142 -3.90960 45 -0.01097 -3.66525 46 -0.01047 -3.42090 47 -0.00993 -3.17656 48 -0.00933 -2.93222 49 -0.00867 -2.68788 50 -0.00795 -2.44353 51 -0.00716 -2.19918 52 -0.00631 -1.95482 53 -0.00540 -1.71046 54 -0.00445 -1.46609 55 -0.00348 -1.22172 56 -0.00251 -0.97734 57 -0.00159 -0.73297 58 -0.00080 -0.48862 59 -0.00022 -0.24429 60 0.00000 0.00000 61 -0.00032 0.24433 62 -0.00142 0.48865 63 -0.00348 0.73302 64 -0.00659 0.97739 65 -0.01067 1.22177 66 -0.01553 1.46615 67 -0.02096 1.71052 68 -0.02675 1.95489 69 -0.03272 2.19926 70 -0.03875 2.44364 71 -0.04469 2.68801 72 -0.05044 2.93238 73 -0.05591 3.17675 74 -0.06100 3.42111 75 -0.06565 3.66545 76 -0.06979 3.90975 77 -0.07338 4.15399 78 -0.07641 4.39810 79 -0.07893 4.64206 80 -0.08100 4.88593 81 -0.08273 5.12987 82 -0.08420 5.37396 83 -0.08544 5.61811 84 -0.08651 5.86224 85 -0.08744 6.10632 86 -0.08825 6.35037 87 -0.08898 6.59444 88 -0.08965 6.83860 89 -0.09028 7.08284 90 -0.09089 7.32715 91 -0.09147 7.57151 92 -0.09204 7.81588 93 -0.09259 8.06027 94 -0.09312 8.30467 95 -0.09364 8.54907 96 -0.09415 8.79347 97 -0.09464 9.03788 98 -0.09511 9.28228 99 -0.09558 9.52668 100 -0.09603 9.77109 101 -0.09647 10.01549 102 -0.09689 10.25989 103 -0.09730 10.50430 104 -0.09770 10.74870 105 -0.09809 10.99311 106 -0.09846 11.23751 107 -0.09882 11.48192 108 -0.09917 11.72632 109 -0.09951 11.97072 110 -0.09984 12.21513 111 -0.10016 12.45953 112 -0.10046 12.70394 113 -0.10076 12.94834 114 -0.10104 13.19275 115 -0.10132 13.43715 116 -0.10158 13.68156 117 -0.10183 13.92596 118 -0.10208 14.17037 119 -0.10231 14.41477 120 -0.10254 14.65918 121 -0.10275 14.90358 122 -0.10296 15.14799 123 -0.10315 15.39239 124 -0.10334 15.63679 125 -0.10352 15.88120 126 -0.10369 16.12560 127 -0.10386 16.37001 128 -0.10401 16.61441 129 -0.10416 16.85881 130 -0.10430 17.10322 131 -0.10443 17.34762 132 -0.10456 17.59203 133 -0.10467 17.83643 134 -0.10478 18.08084 135 -0.10489 18.32524 136 -0.10498 18.56965 137 -0.10507 18.81405 138 -0.10515 19.05846 139 -0.10523 19.30286 140 -0.10530 19.54727 141 -0.10536 19.79167 142 -0.10542 20.03608 143 -0.10547 20.28049 144 -0.10551 20.52490 145 -0.10555 20.76930 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967410 1.416290 -0.195111 2 6 0 -0.942641 0.743528 -1.012219 3 6 0 -0.943225 -0.744304 -1.012345 4 6 0 -1.968116 -1.416393 -0.194836 5 6 0 -2.872465 -0.728900 0.528451 6 6 0 -2.872157 0.729396 0.528244 7 1 0 -1.957503 2.506400 -0.207325 8 1 0 -1.958711 -2.506503 -0.206773 9 1 0 -3.628641 -1.228447 1.132490 10 1 0 -3.628193 1.229442 1.132044 11 6 0 -0.056478 1.469483 -1.714231 12 1 0 0.718481 1.038556 -2.332898 13 1 0 -0.048053 2.549300 -1.725534 14 6 0 -0.058039 -1.470832 -1.715001 15 1 0 0.716836 -1.040368 -2.334084 16 16 0 2.121502 -0.003228 0.890408 17 1 0 -0.050482 -2.550642 -1.726515 18 8 0 2.007129 0.004937 2.290989 19 8 0 3.135180 0.002958 -0.084412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 C 2.526854 1.487832 0.000000 4 C 2.832683 2.526850 1.473237 0.000000 5 C 2.438136 2.875053 2.469059 1.346713 0.000000 6 C 1.346711 2.469060 2.875063 2.438144 1.458297 7 H 1.090223 2.187583 3.499127 3.922827 3.441756 8 H 3.922821 3.499121 2.187580 1.090217 2.129642 9 H 3.393648 3.962709 3.470759 2.134118 1.089134 10 H 2.134116 3.470759 3.962717 3.393657 2.184160 11 C 2.441766 1.343546 2.485924 3.780371 4.218091 12 H 3.453525 2.142560 2.771952 4.220888 4.919971 13 H 2.703671 2.137736 3.486803 4.664375 4.878969 14 C 3.780376 2.485923 1.343549 2.441774 3.674851 15 H 4.220848 2.771908 2.142534 3.453513 4.601543 16 S 4.462353 3.683288 3.682692 4.460916 5.059379 17 H 4.664372 3.486792 2.137729 2.703680 4.045639 18 O 4.895873 4.489749 4.491989 4.899192 5.239799 19 O 5.295866 4.247105 4.248865 5.298149 6.083010 6 7 8 9 10 6 C 0.000000 7 H 2.129647 0.000000 8 H 3.441756 5.012903 0.000000 9 H 2.184155 4.305448 2.493135 0.000000 10 H 1.089133 2.493137 4.305449 2.457890 0.000000 11 C 3.674843 2.638154 4.658260 5.304997 4.573407 12 H 4.601565 3.719344 4.924958 6.003806 5.561999 13 H 4.045630 2.439835 5.614124 5.938037 4.767093 14 C 4.218105 4.658264 2.638166 4.573418 5.305011 15 H 4.919945 4.924912 3.719349 5.561985 6.003779 16 S 5.060092 4.913404 4.911042 5.884209 5.885309 17 H 4.878979 5.614119 2.439856 4.767109 5.938048 18 O 5.238276 5.311986 5.317333 5.884323 5.882127 19 O 6.082036 5.676068 5.679797 6.981868 6.980490 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.079909 1.799670 0.000000 14 C 2.940316 2.698483 4.020158 0.000000 15 H 2.698442 2.078926 3.720364 1.081201 0.000000 16 S 3.700895 3.666536 4.250356 3.700327 3.666892 17 H 4.020148 3.720396 5.099942 1.079897 1.799679 18 O 4.737632 4.910124 5.179770 4.742444 4.914145 19 O 3.872168 3.459565 4.394328 3.876536 3.463804 16 17 18 19 16 S 0.000000 17 H 4.249132 0.000000 18 O 1.405267 5.187011 0.000000 19 O 1.406363 4.400661 2.629645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964312 0.5632609 0.5347680 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72376 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44191 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16350 0.18497 0.19249 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32846 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946246 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174425 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132952 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133098 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 H 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.847556 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851630 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369003 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 H 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 0.841553 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369177 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836018 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.856730 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841586 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567727 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 S 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C -0.174236 2 C 0.053549 3 C 0.053754 4 C -0.174425 5 C -0.132952 6 C -0.133098 7 H 0.152444 8 H 0.152427 9 H 0.148348 10 H 0.148370 11 C -0.369003 12 H 0.164000 13 H 0.158447 14 C -0.369177 15 H 0.163982 16 S 1.143270 17 H 0.158414 18 O -0.567727 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021792 2 C 0.053549 3 C 0.053754 4 C -0.021998 5 C 0.015396 6 C 0.015271 11 C -0.046556 14 C -0.046780 16 S 1.143270 18 O -0.567727 19 O -0.576386 APT charges: 1 1 C -0.174236 2 C 0.053549 3 C 0.053754 4 C -0.174425 5 C -0.132952 6 C -0.133098 7 H 0.152444 8 H 0.152427 9 H 0.148348 10 H 0.148370 11 C -0.369003 12 H 0.164000 13 H 0.158447 14 C -0.369177 15 H 0.163982 16 S 1.143270 17 H 0.158414 18 O -0.567727 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021792 2 C 0.053549 3 C 0.053754 4 C -0.021998 5 C 0.015396 6 C 0.015271 11 C -0.046556 14 C -0.046780 16 S 1.143270 18 O -0.567727 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4956 Y= -0.0310 Z= -0.6511 Tot= 2.5793 N-N= 3.206046115161D+02 E-N=-5.698018501591D+02 KE=-3.403491908826D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.183 0.039 70.632 -51.879 0.070 77.897 This type of calculation cannot be archived. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:39:03 2017.