Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67836 -0.62048 1.54623 C 0.48967 -0.33513 0.88076 C 0.76272 0.99861 0.35238 C -0.1293 2.02194 0.52468 H 1.215 -2.39377 0.93909 H -1.24501 0.1296 2.08544 C 1.42789 -1.40189 0.54148 C 1.93578 1.17363 -0.49846 H -0.05796 2.94965 -0.03008 C 2.77851 0.14901 -0.76698 C 2.51559 -1.17096 -0.23113 H 2.10982 2.17178 -0.90137 H 3.66148 0.27912 -1.3889 H 3.21965 -1.96622 -0.47648 O -1.76731 1.13222 -0.44906 O -1.81697 -1.38212 -1.15882 S -2.06544 -0.27965 -0.28939 H -0.88669 2.04201 1.30069 H -0.91005 -1.62698 1.87108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678362 -0.620482 1.546232 2 6 0 0.489670 -0.335132 0.880761 3 6 0 0.762720 0.998607 0.352376 4 6 0 -0.129299 2.021944 0.524676 5 1 0 1.215002 -2.393767 0.939085 6 1 0 -1.245005 0.129604 2.085437 7 6 0 1.427887 -1.401891 0.541480 8 6 0 1.935777 1.173634 -0.498457 9 1 0 -0.057960 2.949649 -0.030081 10 6 0 2.778513 0.149009 -0.766983 11 6 0 2.515593 -1.170955 -0.231133 12 1 0 2.109815 2.171775 -0.901365 13 1 0 3.661483 0.279116 -1.388903 14 1 0 3.219652 -1.966222 -0.476484 15 8 0 -1.767306 1.132219 -0.449056 16 8 0 -1.816970 -1.382118 -1.158819 17 16 0 -2.065440 -0.279650 -0.289385 18 1 0 -0.886685 2.042005 1.300685 19 1 0 -0.910045 -1.626975 1.871079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374254 0.000000 3 C 2.474562 1.460345 0.000000 4 C 2.885734 2.462870 1.368431 0.000000 5 H 2.664206 2.183457 3.472317 4.634370 0.000000 6 H 1.083723 2.162480 2.790990 2.694759 3.705828 7 C 2.460978 1.460595 2.498119 3.761350 1.089600 8 C 3.772708 2.503965 1.459662 2.455803 3.913105 9 H 3.951645 3.452437 2.150896 1.083273 5.577796 10 C 4.230019 2.861513 2.457275 3.692105 3.438160 11 C 3.696403 2.457493 2.849569 4.214416 2.134530 12 H 4.643421 3.476410 2.182397 2.658886 5.003211 13 H 5.315877 3.948300 3.457246 4.590127 4.306867 14 H 4.593137 3.457654 3.938748 5.303137 2.491034 15 O 2.870354 3.002578 2.657288 2.103053 4.822206 16 O 3.032131 3.252177 3.821827 4.155722 3.823283 17 S 2.325864 2.810855 3.169272 3.115874 4.091446 18 H 2.681889 2.778753 2.169909 1.084540 4.921780 19 H 1.082696 2.146809 3.463854 3.966986 2.443851 6 7 8 9 10 6 H 0.000000 7 C 3.445814 0.000000 8 C 4.228934 2.823606 0.000000 9 H 3.719831 4.633608 2.710829 0.000000 10 C 4.932076 2.437531 1.353575 4.053664 0.000000 11 C 4.604351 1.354019 2.429968 4.862404 1.448643 12 H 4.934194 3.913811 1.090371 2.462412 2.134666 13 H 6.013902 3.397222 2.138017 4.776233 1.087818 14 H 5.557795 2.136619 3.392273 5.925184 2.180182 15 O 2.775192 4.196681 3.703644 2.529912 4.661786 16 O 3.624589 3.663401 4.588143 4.809612 4.859666 17 S 2.545659 3.762060 4.262098 3.811245 4.886280 18 H 2.097977 4.218300 3.457929 1.811502 4.614365 19 H 1.801032 2.698967 4.642932 5.028513 4.870211 11 12 13 14 15 11 C 0.000000 12 H 3.433324 0.000000 13 H 2.180872 2.495501 0.000000 14 H 1.090113 4.305262 2.463588 0.000000 15 O 4.867784 4.039471 5.575199 5.871187 0.000000 16 O 4.435797 5.302460 5.729405 5.116084 2.613067 17 S 4.667299 4.880242 5.858226 5.550831 1.451810 18 H 4.923929 3.720870 5.570233 6.007180 2.159814 19 H 4.045027 5.588962 5.929548 4.762409 3.705546 16 17 18 19 16 O 0.000000 17 S 1.425864 0.000000 18 H 4.317315 3.050880 0.000000 19 H 3.172184 2.796038 3.713127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574795 0.8107753 0.6888959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634511139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824824276E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529607 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826668 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243012 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079293 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209045 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645448 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808464 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848857 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.529607 2 C 0.191544 3 C -0.141867 4 C -0.101552 5 H 0.161783 6 H 0.173332 7 C -0.243012 8 C -0.079293 9 H 0.147421 10 C -0.209045 11 C -0.058301 12 H 0.143521 13 H 0.153603 14 H 0.142548 15 O -0.645448 16 O -0.621897 17 S 1.191536 18 H 0.151143 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182683 2 C 0.191544 3 C -0.141867 4 C 0.197012 7 C -0.081229 8 C 0.064228 10 C -0.055442 11 C 0.084247 15 O -0.645448 16 O -0.621897 17 S 1.191536 APT charges: 1 1 C -0.529607 2 C 0.191544 3 C -0.141867 4 C -0.101552 5 H 0.161783 6 H 0.173332 7 C -0.243012 8 C -0.079293 9 H 0.147421 10 C -0.209045 11 C -0.058301 12 H 0.143521 13 H 0.153603 14 H 0.142548 15 O -0.645448 16 O -0.621897 17 S 1.191536 18 H 0.151143 19 H 0.173592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182683 2 C 0.191544 3 C -0.141867 4 C 0.197012 7 C -0.081229 8 C 0.064228 10 C -0.055442 11 C 0.084247 15 O -0.645448 16 O -0.621897 17 S 1.191536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410634511139D+02 E-N=-6.107069288231D+02 KE=-3.438858388426D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.469 -5.279 124.266 -19.028 1.583 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015893 -0.000005240 0.000012127 2 6 0.000023979 0.000004791 -0.000019221 3 6 0.000007168 -0.000004779 -0.000001054 4 6 -0.000005358 0.000001446 0.000001178 5 1 -0.000000226 -0.000000211 -0.000000199 6 1 -0.000003613 0.000000219 0.000001943 7 6 -0.000004638 0.000002714 0.000003267 8 6 -0.000001255 0.000001085 0.000004018 9 1 0.000001537 0.000001143 -0.000001960 10 6 0.000000785 -0.000002954 -0.000000100 11 6 0.000003073 0.000002616 -0.000002290 12 1 0.000000252 0.000000453 0.000000398 13 1 0.000000034 -0.000000118 0.000000181 14 1 -0.000000124 -0.000000101 -0.000000316 15 8 -0.000002284 0.000007690 -0.000004097 16 8 0.000001658 -0.000006129 -0.000004304 17 16 -0.000008287 -0.000000277 0.000000237 18 1 0.000002450 0.000002294 0.000003175 19 1 0.000000741 -0.000004641 0.000007017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023979 RMS 0.000005801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625317 -0.610776 1.579985 2 6 0 0.531276 -0.326003 0.904077 3 6 0 0.805939 1.011854 0.374709 4 6 0 -0.070851 2.040157 0.556362 5 1 0 1.256502 -2.385486 0.958079 6 1 0 -1.205118 0.141107 2.102399 7 6 0 1.470083 -1.393632 0.560576 8 6 0 1.979985 1.183216 -0.479228 9 1 0 0.006779 2.972581 0.010956 10 6 0 2.820243 0.158493 -0.748069 11 6 0 2.556626 -1.162924 -0.211437 12 1 0 2.153985 2.181275 -0.882522 13 1 0 3.702912 0.286497 -1.370978 14 1 0 3.260956 -1.957570 -0.457803 15 8 0 -1.741650 1.136353 -0.436772 16 8 0 -1.777283 -1.375447 -1.139804 17 16 0 -2.028554 -0.271067 -0.276233 18 1 0 -0.847728 2.051211 1.313011 19 1 0 -0.860417 -1.616475 1.904104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369545 0.000000 3 C 2.476714 1.464764 0.000000 4 C 2.895286 2.466207 1.363512 0.000000 5 H 2.660377 2.184110 3.476384 4.637840 0.000000 6 H 1.083704 2.160841 2.790603 2.698738 3.708465 7 C 2.458203 1.462595 2.502399 3.763696 1.089678 8 C 3.774435 2.507994 1.461834 2.452085 3.914704 9 H 3.962555 3.457372 2.148353 1.083009 5.582806 10 C 4.228888 2.864209 2.458918 3.687903 3.439194 11 C 3.693078 2.459035 2.852742 4.213417 2.133717 12 H 4.645859 3.480167 2.182981 2.653337 5.004857 13 H 5.314777 3.950988 3.459194 4.585984 4.306846 14 H 4.590158 3.459462 3.941785 5.302008 2.491118 15 O 2.892398 3.017044 2.676604 2.143536 4.830928 16 O 3.051065 3.257027 3.829620 4.177947 3.824283 17 S 2.351600 2.819376 3.178673 3.141269 4.097059 18 H 2.684570 2.778494 2.166861 1.084518 4.923214 19 H 1.082477 2.145269 3.467550 3.976277 2.442885 6 7 8 9 10 6 H 0.000000 7 C 3.448093 0.000000 8 C 4.230328 2.825127 0.000000 9 H 3.722912 4.637581 2.708440 0.000000 10 C 4.932444 2.438150 1.352171 4.051023 0.000000 11 C 4.604895 1.352704 2.430761 4.863495 1.450383 12 H 4.935141 3.915382 1.090433 2.456616 2.133922 13 H 6.014503 3.396949 2.137242 4.773488 1.087890 14 H 5.559217 2.135965 3.392032 5.925858 2.180872 15 O 2.779527 4.208415 3.722172 2.574723 4.675894 16 O 3.624802 3.665653 4.593493 4.838643 4.862476 17 S 2.550651 3.768404 4.269020 3.840092 4.890602 18 H 2.097465 4.219639 3.458540 1.809545 4.613507 19 H 1.802008 2.699251 4.646119 5.039392 4.871528 11 12 13 14 15 11 C 0.000000 12 H 3.434551 0.000000 13 H 2.181588 2.495586 0.000000 14 H 1.090063 4.305323 2.462732 0.000000 15 O 4.879819 4.057897 5.589119 5.882080 0.000000 16 O 4.437319 5.307667 5.731321 5.117407 2.608574 17 S 4.671562 4.886226 5.861659 5.554834 1.445308 18 H 4.923844 3.721232 5.570129 6.007278 2.167442 19 H 4.044429 5.592388 5.930551 4.762422 3.719453 16 17 18 19 16 O 0.000000 17 S 1.424271 0.000000 18 H 4.315363 3.051724 0.000000 19 H 3.188121 2.815766 3.715033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486978 0.8073929 0.6867741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6976657592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.078755 0.017730 0.037940 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553551302374E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602310 0.000083003 0.001226015 2 6 0.000374497 0.000124348 0.000062379 3 6 0.000468537 -0.000014095 0.000170148 4 6 0.000872742 0.000842129 0.000972801 5 1 -0.000002263 -0.000008198 -0.000010623 6 1 0.000068523 -0.000053070 -0.000001977 7 6 -0.000065664 -0.000029428 0.000017814 8 6 0.000114190 0.000091460 0.000050248 9 1 0.000210209 0.000093347 0.000211579 10 6 0.000066740 -0.000147810 -0.000079358 11 6 0.000052137 -0.000011981 -0.000112715 12 1 0.000020259 -0.000000261 -0.000010059 13 1 -0.000004329 -0.000016420 -0.000018212 14 1 -0.000004671 -0.000005095 -0.000013143 15 8 -0.001660432 -0.000076509 -0.000840941 16 8 -0.000203585 -0.000373447 -0.000125625 17 16 -0.001148581 -0.000567900 -0.001534541 18 1 0.000149568 0.000062197 -0.000106169 19 1 0.000089812 0.000007729 0.000142378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660432 RMS 0.000470383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002779 at pt 18 Maximum DWI gradient std dev = 0.071207147 at pt 20 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613990 -0.609588 1.593956 2 6 0 0.532294 -0.325695 0.907240 3 6 0 0.808554 1.015355 0.377302 4 6 0 -0.055055 2.048598 0.567943 5 1 0 1.256240 -2.386310 0.956868 6 1 0 -1.204589 0.143546 2.101599 7 6 0 1.470739 -1.394396 0.559843 8 6 0 1.983033 1.183560 -0.479364 9 1 0 0.031646 2.986517 0.033828 10 6 0 2.820688 0.158238 -0.749221 11 6 0 2.556284 -1.164162 -0.212112 12 1 0 2.157279 2.181427 -0.883148 13 1 0 3.702659 0.284301 -1.373626 14 1 0 3.260282 -1.958638 -0.459760 15 8 0 -1.757722 1.132515 -0.444117 16 8 0 -1.779216 -1.378832 -1.141001 17 16 0 -2.033700 -0.272290 -0.283502 18 1 0 -0.847737 2.052779 1.307421 19 1 0 -0.850423 -1.614271 1.919567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366068 0.000000 3 C 2.478775 1.468186 0.000000 4 C 2.903630 2.469285 1.360058 0.000000 5 H 2.657139 2.184650 3.479604 4.641031 0.000000 6 H 1.083383 2.159501 2.790340 2.702361 3.710292 7 C 2.455893 1.464065 2.505736 3.765942 1.089739 8 C 3.776052 2.511009 1.463411 2.449275 3.915988 9 H 3.972760 3.461827 2.146401 1.082815 5.587388 10 C 4.228126 2.866147 2.460159 3.684872 3.439907 11 C 3.690538 2.460185 2.855217 4.213004 2.133136 12 H 4.648198 3.483063 2.183464 2.649100 5.006171 13 H 5.314042 3.952931 3.460640 4.582887 4.306777 14 H 4.587774 3.460797 3.944145 5.301470 2.491168 15 O 2.914925 3.032609 2.697078 2.182326 4.840337 16 O 3.070745 3.263045 3.838480 4.200059 3.824925 17 S 2.377855 2.829318 3.189530 3.166467 4.102597 18 H 2.687924 2.778806 2.164410 1.084062 4.924948 19 H 1.082271 2.144094 3.470695 3.984484 2.441488 6 7 8 9 10 6 H 0.000000 7 C 3.449588 0.000000 8 C 4.231305 2.826350 0.000000 9 H 3.726451 4.641129 2.705907 0.000000 10 C 4.932570 2.438582 1.351212 4.048590 0.000000 11 C 4.605163 1.351787 2.431428 4.864403 1.451598 12 H 4.935973 3.916640 1.090477 2.450986 2.133387 13 H 6.014823 3.396733 2.136699 4.770664 1.087956 14 H 5.560109 2.135515 3.391926 5.926405 2.181329 15 O 2.786519 4.220921 3.741270 2.620610 4.690857 16 O 3.627986 3.668148 4.599797 4.869879 4.865715 17 S 2.559111 3.775109 4.276916 3.871199 4.895644 18 H 2.098387 4.221044 3.458526 1.807546 4.612635 19 H 1.802357 2.699072 4.648786 5.049882 4.872502 11 12 13 14 15 11 C 0.000000 12 H 3.435471 0.000000 13 H 2.182049 2.495567 0.000000 14 H 1.090016 4.305347 2.462037 0.000000 15 O 4.892770 4.076788 5.603501 5.893712 0.000000 16 O 4.439084 5.313937 5.733330 5.118281 2.606334 17 S 4.676375 4.893323 5.865491 5.558875 1.440638 18 H 4.923926 3.720923 5.569707 6.007513 2.177808 19 H 4.043798 5.595428 5.931295 4.762109 3.735643 16 17 18 19 16 O 0.000000 17 S 1.422850 0.000000 18 H 4.317219 3.056712 0.000000 19 H 3.207048 2.838057 3.717793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395568 0.8037659 0.6844595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3045985811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000393 0.000183 0.000273 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585273678325E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198505 0.000187333 0.001785591 2 6 0.000346873 0.000139392 0.000272902 3 6 0.000532802 0.000216159 0.000316122 4 6 0.001668503 0.001154686 0.001449644 5 1 -0.000003572 -0.000009011 -0.000014425 6 1 0.000063727 -0.000023090 0.000004313 7 6 0.000001244 -0.000062253 -0.000034177 8 6 0.000306750 0.000087190 0.000048856 9 1 0.000288826 0.000115598 0.000298547 10 6 0.000084368 -0.000131311 -0.000138260 11 6 0.000010725 -0.000095444 -0.000142078 12 1 0.000035880 0.000000246 -0.000007889 13 1 -0.000005627 -0.000024880 -0.000028836 14 1 -0.000008875 -0.000010991 -0.000022852 15 8 -0.002653449 -0.000391359 -0.001231150 16 8 -0.000330375 -0.000593328 -0.000202111 17 16 -0.001774142 -0.000643428 -0.002448729 18 1 0.000111498 0.000059192 -0.000097513 19 1 0.000126338 0.000025299 0.000192046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653449 RMS 0.000734467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001788 at pt 14 Maximum DWI gradient std dev = 0.039759804 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53133 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602816 -0.607922 1.607784 2 6 0 0.533725 -0.325102 0.910382 3 6 0 0.811613 1.018686 0.380075 4 6 0 -0.039747 2.056728 0.579427 5 1 0 1.255843 -2.386985 0.955608 6 1 0 -1.202983 0.146226 2.101886 7 6 0 1.471381 -1.394999 0.559181 8 6 0 1.986288 1.183927 -0.479196 9 1 0 0.056906 3.000188 0.057280 10 6 0 2.821231 0.157801 -0.750424 11 6 0 2.555950 -1.165404 -0.212992 12 1 0 2.160924 2.181577 -0.883442 13 1 0 3.702331 0.281977 -1.376541 14 1 0 3.259323 -1.959922 -0.462078 15 8 0 -1.773931 1.129126 -0.451243 16 8 0 -1.781229 -1.382518 -1.142303 17 16 0 -2.039030 -0.273725 -0.290941 18 1 0 -0.846618 2.055027 1.302882 19 1 0 -0.839763 -1.611505 1.935754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363115 0.000000 3 C 2.480672 1.471127 0.000000 4 C 2.911173 2.472148 1.357235 0.000000 5 H 2.654245 2.185145 3.482409 4.643991 0.000000 6 H 1.083087 2.158237 2.790057 2.705738 3.711730 7 C 2.453845 1.465340 2.508635 3.768068 1.089792 8 C 3.777522 2.513571 1.464757 2.446892 3.917093 9 H 3.982180 3.465934 2.144792 1.082634 5.591608 10 C 4.227479 2.867780 2.461242 3.682339 3.440482 11 C 3.688335 2.461193 2.857392 4.212802 2.132642 12 H 4.650352 3.485545 2.183902 2.645472 5.007298 13 H 5.313418 3.954571 3.461891 4.580250 4.306689 14 H 4.585668 3.461960 3.946215 5.301139 2.491214 15 O 2.937420 3.048619 2.718147 2.220387 4.849927 16 O 3.090571 3.269657 3.847889 4.222029 3.825440 17 S 2.404070 2.839874 3.201056 3.191502 4.108034 18 H 2.691413 2.779284 2.162246 1.083712 4.926704 19 H 1.082076 2.143056 3.473484 3.991940 2.440004 6 7 8 9 10 6 H 0.000000 7 C 3.450730 0.000000 8 C 4.232051 2.827404 0.000000 9 H 3.729991 4.644386 2.703540 0.000000 10 C 4.932556 2.438924 1.350418 4.046362 0.000000 11 C 4.605281 1.351020 2.432023 4.865226 1.452611 12 H 4.936670 3.917720 1.090513 2.445808 2.132925 13 H 6.014980 3.396528 2.136246 4.767981 1.088016 14 H 5.560751 2.135145 3.391858 5.926880 2.181701 15 O 2.794735 4.233699 3.760722 2.666727 4.706218 16 O 3.632656 3.670786 4.606575 4.901617 4.869167 17 S 2.569232 3.781924 4.285251 3.902911 4.900967 18 H 2.099744 4.222427 3.458320 1.805882 4.611795 19 H 1.802540 2.698743 4.651128 5.059684 4.873282 11 12 13 14 15 11 C 0.000000 12 H 3.436252 0.000000 13 H 2.182418 2.495509 0.000000 14 H 1.089971 4.305351 2.461424 0.000000 15 O 4.906067 4.096038 5.618121 5.905589 0.000000 16 O 4.440932 5.320747 5.735402 5.118912 2.604990 17 S 4.681347 4.900937 5.869460 5.562832 1.436651 18 H 4.924075 3.720395 5.569197 6.007799 2.189557 19 H 4.043140 5.598166 5.931879 4.761669 3.752531 16 17 18 19 16 O 0.000000 17 S 1.421514 0.000000 18 H 4.320781 3.063528 0.000000 19 H 3.226953 2.861131 3.720758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304309 0.8000417 0.6820686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9047909507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 -0.000039 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627872754518E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001493870 0.000303172 0.002087429 2 6 0.000400576 0.000182967 0.000373572 3 6 0.000631813 0.000321123 0.000415579 4 6 0.002031288 0.001286127 0.001705123 5 1 -0.000005950 -0.000007867 -0.000017162 6 1 0.000070910 -0.000003414 0.000018947 7 6 0.000033762 -0.000057414 -0.000051072 8 6 0.000443251 0.000090051 0.000093315 9 1 0.000333012 0.000126403 0.000346636 10 6 0.000110150 -0.000149170 -0.000177678 11 6 -0.000008068 -0.000141162 -0.000188022 12 1 0.000049136 0.000000986 -0.000002154 13 1 -0.000006931 -0.000031065 -0.000037528 14 1 -0.000014650 -0.000016804 -0.000032533 15 8 -0.003222616 -0.000469719 -0.001407597 16 8 -0.000411529 -0.000772345 -0.000267500 17 16 -0.002191615 -0.000766990 -0.003007609 18 1 0.000110357 0.000065013 -0.000081757 19 1 0.000153233 0.000040107 0.000230010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222616 RMS 0.000887939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022559111 at pt 25 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79702 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591792 -0.605685 1.621435 2 6 0 0.535599 -0.324200 0.913537 3 6 0 0.815162 1.021882 0.383046 4 6 0 -0.024966 2.064459 0.590775 5 1 0 1.255308 -2.387480 0.954322 6 1 0 -1.200326 0.149329 2.103186 7 6 0 1.472026 -1.395425 0.558590 8 6 0 1.989851 1.184328 -0.478656 9 1 0 0.082065 3.013317 0.080902 10 6 0 2.821909 0.157178 -0.751683 11 6 0 2.555601 -1.166678 -0.214127 12 1 0 2.165097 2.181775 -0.883214 13 1 0 3.701978 0.279508 -1.379705 14 1 0 3.258002 -1.961477 -0.464864 15 8 0 -1.790316 1.126155 -0.458073 16 8 0 -1.783331 -1.386516 -1.143728 17 16 0 -2.044572 -0.275369 -0.298569 18 1 0 -0.844282 2.057830 1.299602 19 1 0 -0.828530 -1.608056 1.952640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360648 0.000000 3 C 2.482358 1.473606 0.000000 4 C 2.917742 2.474692 1.354965 0.000000 5 H 2.651719 2.185582 3.484800 4.646614 0.000000 6 H 1.082794 2.157065 2.789699 2.708612 3.712873 7 C 2.452075 1.466426 2.511107 3.769988 1.089837 8 C 3.778811 2.515693 1.465884 2.444954 3.918008 9 H 3.990551 3.469582 2.143487 1.082478 5.595352 10 C 4.226938 2.869129 2.462186 3.680300 3.440927 11 C 3.686473 2.462073 2.859290 4.212770 2.132227 12 H 4.652272 3.487620 2.184283 2.642495 5.008228 13 H 5.312896 3.955930 3.462964 4.578094 4.306588 14 H 4.583855 3.462968 3.948019 5.300982 2.491255 15 O 2.959744 3.065082 2.739867 2.257644 4.859663 16 O 3.110561 3.276933 3.857925 4.243769 3.825843 17 S 2.430246 2.851116 3.213337 3.216292 4.113388 18 H 2.694743 2.779781 2.160328 1.083402 4.928314 19 H 1.081892 2.142164 3.475906 3.998470 2.438549 6 7 8 9 10 6 H 0.000000 7 C 3.451595 0.000000 8 C 4.232536 2.828276 0.000000 9 H 3.733173 4.647277 2.701473 0.000000 10 C 4.932414 2.439175 1.349777 4.044437 0.000000 11 C 4.605302 1.350390 2.432545 4.865982 1.453438 12 H 4.937154 3.918610 1.090541 2.441312 2.132533 13 H 6.014986 3.396332 2.135875 4.765590 1.088070 14 H 5.561211 2.134850 3.391826 5.927311 2.182004 15 O 2.803983 4.246746 3.780671 2.712505 4.722049 16 O 3.638841 3.673597 4.613942 4.933351 4.872877 17 S 2.580997 3.788893 4.294149 3.934722 4.906633 18 H 2.101163 4.223665 3.457965 1.804524 4.610987 19 H 1.802582 2.698360 4.653159 5.068499 4.873923 11 12 13 14 15 11 C 0.000000 12 H 3.436904 0.000000 13 H 2.182706 2.495421 0.000000 14 H 1.089928 4.305345 2.460907 0.000000 15 O 4.919715 4.115868 5.633073 5.917689 0.000000 16 O 4.442840 5.328288 5.737590 5.119227 2.604551 17 S 4.686486 4.909244 5.873634 5.566678 1.433303 18 H 4.924229 3.719733 5.568626 6.008070 2.202821 19 H 4.042529 5.600598 5.932363 4.761195 3.769945 16 17 18 19 16 O 0.000000 17 S 1.420277 0.000000 18 H 4.326106 3.072241 0.000000 19 H 3.247803 2.884919 3.723631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213714 0.7962088 0.6795947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4988822702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 -0.000045 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675979614476E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001623074 0.000414790 0.002183928 2 6 0.000451643 0.000226097 0.000434680 3 6 0.000711328 0.000375471 0.000482875 4 6 0.002163271 0.001290913 0.001794399 5 1 -0.000008181 -0.000005458 -0.000018170 6 1 0.000078522 0.000013701 0.000033571 7 6 0.000054531 -0.000038187 -0.000054951 8 6 0.000546664 0.000091432 0.000148635 9 1 0.000345209 0.000122625 0.000362543 10 6 0.000133833 -0.000166485 -0.000200518 11 6 -0.000025699 -0.000170660 -0.000232615 12 1 0.000060221 0.000002032 0.000005930 13 1 -0.000007415 -0.000034809 -0.000042927 14 1 -0.000020885 -0.000021728 -0.000041138 15 8 -0.003500600 -0.000481451 -0.001437788 16 8 -0.000459732 -0.000884298 -0.000313750 17 16 -0.002423001 -0.000856011 -0.003293862 18 1 0.000110092 0.000068477 -0.000058612 19 1 0.000167124 0.000053549 0.000247770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500600 RMS 0.000959406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015861679 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06271 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580923 -0.602868 1.634833 2 6 0 0.537894 -0.322997 0.916754 3 6 0 0.819197 1.024991 0.386230 4 6 0 -0.010656 2.071778 0.601956 5 1 0 1.254644 -2.387791 0.953043 6 1 0 -1.196732 0.152936 2.105340 7 6 0 1.472680 -1.395680 0.558070 8 6 0 1.993767 1.184771 -0.477743 9 1 0 0.106759 3.025730 0.104317 10 6 0 2.822728 0.156394 -0.752990 11 6 0 2.555203 -1.168000 -0.215528 12 1 0 2.169871 2.182055 -0.882389 13 1 0 3.701642 0.276901 -1.383064 14 1 0 3.256279 -1.963311 -0.468161 15 8 0 -1.806903 1.123480 -0.464592 16 8 0 -1.785526 -1.390762 -1.145281 17 16 0 -2.050305 -0.277203 -0.306351 18 1 0 -0.840853 2.061024 1.297542 19 1 0 -0.816958 -1.603926 1.969926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358572 0.000000 3 C 2.483802 1.475690 0.000000 4 C 2.923314 2.476883 1.353128 0.000000 5 H 2.649546 2.185960 3.486829 4.648871 0.000000 6 H 1.082514 2.155964 2.789228 2.710884 3.713803 7 C 2.450562 1.467354 2.513209 3.771668 1.089875 8 C 3.779902 2.517449 1.466831 2.443408 3.918756 9 H 3.997762 3.472737 2.142428 1.082338 5.598588 10 C 4.226466 2.870249 2.463011 3.678674 3.441266 11 C 3.684901 2.462849 2.860951 4.212846 2.131877 12 H 4.653930 3.489348 2.184607 2.640102 5.008986 13 H 5.312443 3.957062 3.463889 4.576356 4.306481 14 H 4.582303 3.463846 3.949595 5.300939 2.491294 15 O 2.981759 3.081961 2.762245 2.294188 4.869474 16 O 3.130636 3.284873 3.868588 4.265230 3.826182 17 S 2.456286 2.863016 3.226363 3.240818 4.118658 18 H 2.697712 2.780198 2.158615 1.083135 4.929680 19 H 1.081720 2.141395 3.477974 4.004031 2.437218 6 7 8 9 10 6 H 0.000000 7 C 3.452249 0.000000 8 C 4.232763 2.828987 0.000000 9 H 3.735790 4.649785 2.699763 0.000000 10 C 4.932152 2.439353 1.349258 4.042840 0.000000 11 C 4.605249 1.349869 2.433002 4.866677 1.454117 12 H 4.937394 3.919335 1.090562 2.437582 2.132198 13 H 6.014848 3.396145 2.135573 4.763564 1.088119 14 H 5.561539 2.134614 3.391821 5.927709 2.182257 15 O 2.814039 4.260008 3.801186 2.757592 4.738345 16 O 3.646398 3.676593 4.621908 4.964639 4.876842 17 S 2.594198 3.796003 4.303633 3.966224 4.912631 18 H 2.102377 4.224696 3.457531 1.803444 4.610220 19 H 1.802534 2.697989 4.654899 5.076166 4.874455 11 12 13 14 15 11 C 0.000000 12 H 3.437448 0.000000 13 H 2.182934 2.495317 0.000000 14 H 1.089886 4.305337 2.460477 0.000000 15 O 4.933647 4.136407 5.648393 5.929932 0.000000 16 O 4.444771 5.336600 5.739917 5.119189 2.604843 17 S 4.691745 4.918298 5.878030 5.570365 1.430453 18 H 4.924345 3.719032 5.568033 6.008283 2.217511 19 H 4.041993 5.602722 5.932773 4.760744 3.787560 16 17 18 19 16 O 0.000000 17 S 1.419128 0.000000 18 H 4.332969 3.082621 0.000000 19 H 3.269262 2.909085 3.726195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124462 0.7922779 0.6770449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0894132947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 -0.000050 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725980645763E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001640227 0.000510245 0.002146822 2 6 0.000495692 0.000264105 0.000469342 3 6 0.000771750 0.000397417 0.000525169 4 6 0.002151085 0.001223236 0.001775908 5 1 -0.000009998 -0.000002617 -0.000017871 6 1 0.000084683 0.000028056 0.000045493 7 6 0.000066698 -0.000014063 -0.000050920 8 6 0.000623593 0.000092964 0.000204474 9 1 0.000335438 0.000111332 0.000354991 10 6 0.000154486 -0.000179680 -0.000210114 11 6 -0.000043890 -0.000188776 -0.000272672 12 1 0.000069449 0.000003347 0.000014984 13 1 -0.000007039 -0.000036694 -0.000045356 14 1 -0.000027076 -0.000025594 -0.000048512 15 8 -0.003583332 -0.000465240 -0.001380465 16 8 -0.000483651 -0.000937674 -0.000345833 17 16 -0.002518804 -0.000914051 -0.003380394 18 1 0.000110593 0.000069240 -0.000034772 19 1 0.000170096 0.000064447 0.000249727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583332 RMS 0.000975580 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= -0.0002766418 Current lowest Hessian eigenvalue = 0.0000117306 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012436643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32841 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570221 -0.599476 1.647914 2 6 0 0.540601 -0.321502 0.920075 3 6 0 0.823723 1.028055 0.389637 4 6 0 0.003230 2.078692 0.612930 5 1 0 1.253859 -2.387921 0.951796 6 1 0 -1.192301 0.157103 2.108211 7 6 0 1.473345 -1.395776 0.557619 8 6 0 1.998075 1.185269 -0.476451 9 1 0 0.130704 3.037326 0.127188 10 6 0 2.823698 0.155468 -0.754334 11 6 0 2.554720 -1.169385 -0.217207 12 1 0 2.175320 2.182447 -0.880900 13 1 0 3.701367 0.274161 -1.386558 14 1 0 3.254110 -1.965432 -0.472014 15 8 0 -1.823711 1.120998 -0.470796 16 8 0 -1.787813 -1.395194 -1.146975 17 16 0 -2.056216 -0.279219 -0.314242 18 1 0 -0.836428 2.064490 1.296642 19 1 0 -0.805268 -1.599136 1.987326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.484995 1.477439 0.000000 4 C 2.927903 2.478716 1.351631 0.000000 5 H 2.647713 2.186282 3.488543 4.650756 0.000000 6 H 1.082251 2.154919 2.788622 2.712502 3.714585 7 C 2.449286 1.468146 2.514992 3.773092 1.089908 8 C 3.780792 2.518904 1.467626 2.442205 3.919366 9 H 4.003777 3.475401 2.141570 1.082209 5.601317 10 C 4.226041 2.871181 2.463732 3.677396 3.441525 11 C 3.683576 2.463533 2.862403 4.212983 2.131581 12 H 4.655318 3.490785 2.184879 2.638232 5.009603 13 H 5.312036 3.958006 3.464687 4.574986 4.306376 14 H 4.580987 3.464614 3.950973 5.300968 2.491332 15 O 3.003365 3.099242 2.785300 2.330098 4.879315 16 O 3.150730 3.293482 3.879876 4.286373 3.826502 17 S 2.482096 2.875549 3.240133 3.265075 4.123842 18 H 2.700180 2.780462 2.157072 1.082907 4.930738 19 H 1.081558 2.140732 3.479706 4.008622 2.436085 6 7 8 9 10 6 H 0.000000 7 C 3.452744 0.000000 8 C 4.232743 2.829564 0.000000 9 H 3.737711 4.651919 2.698439 0.000000 10 C 4.931776 2.439473 1.348837 4.041584 0.000000 11 C 4.605140 1.349437 2.433404 4.867327 1.454678 12 H 4.937376 3.919921 1.090577 2.434649 2.131914 13 H 6.014574 3.395967 2.135325 4.761947 1.088163 14 H 5.561770 2.134425 3.391837 5.928094 2.182470 15 O 2.824722 4.273450 3.822331 2.801721 4.755108 16 O 3.655202 3.679782 4.630480 4.995142 4.881061 17 S 2.608640 3.803241 4.313736 3.997119 4.918963 18 H 2.103193 4.225477 3.457065 1.802603 4.609489 19 H 1.802437 2.697684 4.656376 5.082611 4.874908 11 12 13 14 15 11 C 0.000000 12 H 3.437907 0.000000 13 H 2.183118 2.495208 0.000000 14 H 1.089846 4.305331 2.460124 0.000000 15 O 4.947810 4.157777 5.664119 5.942249 0.000000 16 O 4.446690 5.345722 5.742407 5.118763 2.605711 17 S 4.697078 4.928164 5.882674 5.573847 1.427997 18 H 4.924385 3.718364 5.567443 6.008404 2.233550 19 H 4.041556 5.604551 5.933135 4.760365 3.805092 16 17 18 19 16 O 0.000000 17 S 1.418057 0.000000 18 H 4.341177 3.094480 0.000000 19 H 3.291023 2.933303 3.728293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037052 0.7882580 0.6744227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6781911614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 -0.000054 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775526983750E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001586021 0.000583257 0.002026643 2 6 0.000529018 0.000293832 0.000486578 3 6 0.000812757 0.000400237 0.000548046 4 6 0.002055566 0.001118962 0.001688602 5 1 -0.000011346 0.000000171 -0.000016721 6 1 0.000088408 0.000039660 0.000053885 7 6 0.000072884 0.000009455 -0.000042918 8 6 0.000679162 0.000094713 0.000254617 9 1 0.000312157 0.000097239 0.000331596 10 6 0.000171454 -0.000186893 -0.000209109 11 6 -0.000062891 -0.000198847 -0.000305799 12 1 0.000076930 0.000004756 0.000023978 13 1 -0.000005925 -0.000037168 -0.000045303 14 1 -0.000032872 -0.000028321 -0.000054525 15 8 -0.003537581 -0.000442532 -0.001275416 16 8 -0.000489405 -0.000942924 -0.000368171 17 16 -0.002518996 -0.000945342 -0.003322939 18 1 0.000109984 0.000067582 -0.000013083 19 1 0.000164675 0.000072162 0.000240041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537581 RMS 0.000955469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010543446 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559707 -0.595533 1.660618 2 6 0 0.543706 -0.319723 0.923534 3 6 0 0.828742 1.031108 0.393274 4 6 0 0.016738 2.085226 0.623650 5 1 0 1.252957 -2.387875 0.950595 6 1 0 -1.187129 0.161852 2.111676 7 6 0 1.474021 -1.395725 0.557235 8 6 0 2.002813 1.185832 -0.474776 9 1 0 0.153712 3.048072 0.149230 10 6 0 2.824827 0.154418 -0.755696 11 6 0 2.554125 -1.170840 -0.219174 12 1 0 2.181508 2.182976 -0.878696 13 1 0 3.701195 0.271295 -1.390127 14 1 0 3.251459 -1.967841 -0.476460 15 8 0 -1.840759 1.118624 -0.476690 16 8 0 -1.790189 -1.399747 -1.148831 17 16 0 -2.062296 -0.281417 -0.322187 18 1 0 -0.831105 2.068146 1.296811 19 1 0 -0.793662 -1.593730 2.004576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355317 0.000000 3 C 2.485943 1.478907 0.000000 4 C 2.931562 2.480203 1.350404 0.000000 5 H 2.646199 2.186554 3.489987 4.652285 0.000000 6 H 1.082009 2.153924 2.787875 2.713463 3.715270 7 C 2.448226 1.468822 2.516502 3.774268 1.089937 8 C 3.781491 2.520111 1.468295 2.441300 3.919866 9 H 4.008631 3.477598 2.140881 1.082086 5.603575 10 C 4.225645 2.871957 2.464360 3.676409 3.441723 11 C 3.682464 2.464135 2.863671 4.213152 2.131331 12 H 4.656446 3.491981 2.185105 2.636822 5.010109 13 H 5.311659 3.958796 3.465375 4.573934 4.306279 14 H 4.579882 3.465285 3.952175 5.301039 2.491370 15 O 3.024486 3.116912 2.809045 2.365452 4.889146 16 O 3.170781 3.302759 3.891779 4.307170 3.826843 17 S 2.507581 2.888691 3.254644 3.289071 4.128928 18 H 2.702073 2.780533 2.155672 1.082716 4.931460 19 H 1.081406 2.140163 3.481130 4.012284 2.435198 6 7 8 9 10 6 H 0.000000 7 C 3.453122 0.000000 8 C 4.232493 2.830036 0.000000 9 H 3.738893 4.653710 2.697498 0.000000 10 C 4.931295 2.439551 1.348495 4.040666 0.000000 11 C 4.604987 1.349077 2.433758 4.867949 1.455145 12 H 4.937103 3.920400 1.090587 2.432485 2.131674 13 H 6.014177 3.395803 2.135123 4.760752 1.088202 14 H 5.561933 2.134275 3.391868 5.928483 2.182652 15 O 2.835892 4.287040 3.844160 2.844725 4.772340 16 O 3.665130 3.683171 4.639659 5.024620 4.885526 17 S 2.624137 3.810591 4.324490 4.027210 4.925633 18 H 2.103501 4.225989 3.456601 1.801960 4.608793 19 H 1.802319 2.697478 4.657620 5.087844 4.875304 11 12 13 14 15 11 C 0.000000 12 H 3.438298 0.000000 13 H 2.183267 2.495102 0.000000 14 H 1.089808 4.305330 2.459833 0.000000 15 O 4.962153 4.180083 5.680281 5.954574 0.000000 16 O 4.448564 5.355675 5.745077 5.117913 2.607014 17 S 4.702449 4.938908 5.887599 5.577080 1.425855 18 H 4.924330 3.717776 5.566871 6.008411 2.250844 19 H 4.041234 5.606104 5.933470 4.760095 3.822297 16 17 18 19 16 O 0.000000 17 S 1.417055 0.000000 18 H 4.350550 3.107641 0.000000 19 H 3.312804 2.957266 3.729835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951863 0.7841580 0.6717300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2665656278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 -0.000056 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823152748728E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488784 0.000631662 0.001859582 2 6 0.000550372 0.000314319 0.000491100 3 6 0.000835453 0.000391834 0.000555540 4 6 0.001915914 0.001001788 0.001559856 5 1 -0.000012292 0.000002646 -0.000015155 6 1 0.000089588 0.000048452 0.000058894 7 6 0.000074729 0.000029739 -0.000033747 8 6 0.000716942 0.000096297 0.000296236 9 1 0.000282084 0.000083244 0.000298978 10 6 0.000184693 -0.000188091 -0.000199733 11 6 -0.000081698 -0.000202918 -0.000330609 12 1 0.000082704 0.000006035 0.000032186 13 1 -0.000004286 -0.000036593 -0.000043347 14 1 -0.000038012 -0.000029906 -0.000059055 15 8 -0.003409820 -0.000421850 -0.001148948 16 8 -0.000481532 -0.000911549 -0.000384321 17 16 -0.002454910 -0.000955987 -0.003164853 18 1 0.000107793 0.000064338 0.000004777 19 1 0.000153495 0.000076541 0.000222618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409820 RMS 0.000912518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009164298 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85983 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549399 -0.591078 1.672898 2 6 0 0.547196 -0.317674 0.927147 3 6 0 0.834251 1.034178 0.397140 4 6 0 0.029912 2.091421 0.634062 5 1 0 1.251937 -2.387663 0.949447 6 1 0 -1.181304 0.167178 2.115631 7 6 0 1.474702 -1.395538 0.556915 8 6 0 2.008008 1.186470 -0.472715 9 1 0 0.175687 3.057988 0.170216 10 6 0 2.826128 0.153263 -0.757055 11 6 0 2.553393 -1.172371 -0.221429 12 1 0 2.188489 2.183659 -0.875743 13 1 0 3.701170 0.268310 -1.393707 14 1 0 3.248299 -1.970534 -0.481520 15 8 0 -1.858056 1.116282 -0.482283 16 8 0 -1.792647 -1.404352 -1.150875 17 16 0 -2.068539 -0.283798 -0.330125 18 1 0 -0.824981 2.071949 1.297921 19 1 0 -0.782313 -1.587773 2.021439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354037 0.000000 3 C 2.486665 1.480139 0.000000 4 C 2.934379 2.481374 1.349391 0.000000 5 H 2.644978 2.186780 3.491202 4.653493 0.000000 6 H 1.081789 2.152972 2.786998 2.713816 3.715892 7 C 2.447358 1.469397 2.517781 3.775215 1.089962 8 C 3.782019 2.521117 1.468859 2.440646 3.920282 9 H 4.012417 3.479376 2.140329 1.081969 5.605410 10 C 4.225269 2.872602 2.464903 3.675661 3.441879 11 C 3.681535 2.464662 2.864775 4.213331 2.131120 12 H 4.657335 3.492982 2.185292 2.635806 5.010532 13 H 5.311305 3.959456 3.465965 4.573152 4.306194 14 H 4.578965 3.465868 3.953221 5.301133 2.491410 15 O 3.045073 3.134958 2.833485 2.400322 4.898932 16 O 3.190732 3.312689 3.904275 4.327603 3.827236 17 S 2.532648 2.902404 3.269887 3.312826 4.133897 18 H 2.703381 2.780404 2.154397 1.082557 4.931852 19 H 1.081263 2.139678 3.482277 4.015095 2.434576 6 7 8 9 10 6 H 0.000000 7 C 3.453411 0.000000 8 C 4.232044 2.830427 0.000000 9 H 3.739364 4.655198 2.696913 0.000000 10 C 4.930722 2.439601 1.348216 4.040061 0.000000 11 C 4.604802 1.348776 2.434075 4.868553 1.455536 12 H 4.936600 3.920797 1.090592 2.431019 2.131473 13 H 6.013671 3.395656 2.134958 4.759957 1.088238 14 H 5.562048 2.134153 3.391913 5.928890 2.182810 15 O 2.847446 4.300750 3.866713 2.886535 4.790039 16 O 3.676072 3.686759 4.649434 5.052930 4.890229 17 S 2.640509 3.818031 4.335926 4.056406 4.932651 18 H 2.103275 4.226239 3.456161 1.801480 4.608132 19 H 1.802199 2.697388 4.658661 5.091943 4.875662 11 12 13 14 15 11 C 0.000000 12 H 3.438637 0.000000 13 H 2.183389 2.495006 0.000000 14 H 1.089772 4.305337 2.459594 0.000000 15 O 4.976631 4.203406 5.696907 5.966849 0.000000 16 O 4.450365 5.366467 5.747938 5.116613 2.608619 17 S 4.707826 4.950589 5.892841 5.580032 1.423967 18 H 4.924170 3.717297 5.566330 6.008301 2.269288 19 H 4.041034 5.607408 5.933792 4.759951 3.838979 16 17 18 19 16 O 0.000000 17 S 1.416117 0.000000 18 H 4.360923 3.121941 0.000000 19 H 3.334365 2.980701 3.730800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869180 0.7799869 0.6689674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8555391146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 -0.000058 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868005952458E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368338 0.000656274 0.001670961 2 6 0.000559591 0.000325913 0.000485171 3 6 0.000841571 0.000376929 0.000550626 4 6 0.001757462 0.000886414 0.001409167 5 1 -0.000012961 0.000004699 -0.000013534 6 1 0.000088508 0.000054517 0.000061074 7 6 0.000073156 0.000045872 -0.000025469 8 6 0.000739630 0.000097163 0.000328398 9 1 0.000250064 0.000070795 0.000262325 10 6 0.000194542 -0.000184137 -0.000183917 11 6 -0.000098876 -0.000202204 -0.000346405 12 1 0.000086823 0.000006984 0.000039180 13 1 -0.000002315 -0.000035269 -0.000040034 14 1 -0.000042289 -0.000030403 -0.000061989 15 8 -0.003232567 -0.000405847 -0.001017514 16 8 -0.000463663 -0.000854341 -0.000396494 17 16 -0.002350000 -0.000951532 -0.002940454 18 1 0.000104068 0.000060364 0.000018128 19 1 0.000138919 0.000077807 0.000200779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232567 RMS 0.000856229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008095138 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12553 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539321 -0.586163 1.684711 2 6 0 0.551048 -0.315367 0.930916 3 6 0 0.840236 1.037287 0.401225 4 6 0 0.042798 2.097328 0.644111 5 1 0 1.250788 -2.387296 0.948338 6 1 0 -1.174911 0.173049 2.119987 7 6 0 1.475381 -1.395227 0.556647 8 6 0 2.013683 1.187190 -0.470265 9 1 0 0.196623 3.067134 0.189986 10 6 0 2.827612 0.152018 -0.758384 11 6 0 2.552512 -1.173977 -0.223965 12 1 0 2.196301 2.184505 -0.872021 13 1 0 3.701333 0.265218 -1.397234 14 1 0 3.244618 -1.973499 -0.487190 15 8 0 -1.875605 1.113911 -0.487590 16 8 0 -1.795174 -1.408947 -1.153135 17 16 0 -2.074938 -0.286372 -0.337988 18 1 0 -0.818154 2.075891 1.299817 19 1 0 -0.771358 -1.581344 2.037716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352938 0.000000 3 C 2.487188 1.481174 0.000000 4 C 2.936467 2.482272 1.348551 0.000000 5 H 2.644015 2.186968 3.492227 4.654422 0.000000 6 H 1.081593 2.152063 2.786013 2.713646 3.716470 7 C 2.446658 1.469886 2.518866 3.775961 1.089984 8 C 3.782398 2.521961 1.469334 2.440199 3.920636 9 H 4.015271 3.480792 2.139893 1.081858 5.606886 10 C 4.224910 2.873139 2.465371 3.675107 3.442003 11 C 3.680761 2.465121 2.865735 4.213509 2.130943 12 H 4.658016 3.493823 2.185447 2.635115 5.010894 13 H 5.310968 3.960007 3.466471 4.572592 4.306124 14 H 4.578214 3.466373 3.954132 5.301238 2.491450 15 O 3.065094 3.153354 2.858611 2.434775 4.908632 16 O 3.210531 3.323243 3.917331 4.347666 3.827694 17 S 2.557207 2.916635 3.285841 3.336368 4.138716 18 H 2.704150 2.780093 2.153236 1.082427 4.931946 19 H 1.081128 2.139266 3.483183 4.017165 2.434209 6 7 8 9 10 6 H 0.000000 7 C 3.453631 0.000000 8 C 4.231432 2.830758 0.000000 9 H 3.739216 4.656428 2.696633 0.000000 10 C 4.930076 2.439632 1.347989 4.039729 0.000000 11 C 4.604593 1.348524 2.434360 4.869147 1.455867 12 H 4.935903 3.921135 1.090594 2.430145 2.131307 13 H 6.013077 3.395525 2.134823 4.759516 1.088270 14 H 5.562129 2.134056 3.391967 5.929319 2.182948 15 O 2.859309 4.314546 3.890017 2.927169 4.808203 16 O 3.687922 3.690538 4.659788 5.080013 4.895160 17 S 2.657585 3.825532 4.348069 4.084698 4.940032 18 H 2.102561 4.226258 3.455760 1.801127 4.607503 19 H 1.802088 2.697413 4.659528 5.095041 4.875992 11 12 13 14 15 11 C 0.000000 12 H 3.438934 0.000000 13 H 2.183491 2.494922 0.000000 14 H 1.089740 4.305352 2.459394 0.000000 15 O 4.991208 4.227810 5.714015 5.979029 0.000000 16 O 4.452072 5.378084 5.751000 5.114851 2.610409 17 S 4.713188 4.963256 5.898437 5.582682 1.422289 18 H 4.923915 3.716936 5.565823 6.008083 2.288762 19 H 4.040948 5.608493 5.934108 4.759936 3.854988 16 17 18 19 16 O 0.000000 17 S 1.415241 0.000000 18 H 4.372144 3.137228 0.000000 19 H 3.355510 3.003372 3.731227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789228 0.7757542 0.6661351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4458824071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 -0.000058 0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909655778065E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.79D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238373 0.000660036 0.001477928 2 6 0.000557161 0.000329586 0.000470068 3 6 0.000833214 0.000358426 0.000535569 4 6 0.001596169 0.000780957 0.001250507 5 1 -0.000013485 0.000006313 -0.000012142 6 1 0.000085642 0.000058064 0.000061080 7 6 0.000068672 0.000057861 -0.000019596 8 6 0.000749520 0.000096817 0.000351122 9 1 0.000219213 0.000060380 0.000225415 10 6 0.000201620 -0.000176175 -0.000163307 11 6 -0.000113070 -0.000197582 -0.000353036 12 1 0.000089366 0.000007473 0.000044739 13 1 -0.000000161 -0.000033436 -0.000035824 14 1 -0.000045555 -0.000029910 -0.000063269 15 8 -0.003028602 -0.000394364 -0.000890623 16 8 -0.000438813 -0.000780923 -0.000405809 17 16 -0.002221292 -0.000936318 -0.002676952 18 1 0.000099156 0.000056320 0.000027000 19 1 0.000122873 0.000076474 0.000177131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028602 RMS 0.000793284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007243674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39124 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529491 -0.580848 1.696025 2 6 0 0.555227 -0.312818 0.934825 3 6 0 0.846678 1.040452 0.405510 4 6 0 0.055445 2.103008 0.653746 5 1 0 1.249493 -2.386787 0.947243 6 1 0 -1.168032 0.179413 2.124672 7 6 0 1.476041 -1.394802 0.556411 8 6 0 2.019851 1.187992 -0.467429 9 1 0 0.216584 3.075597 0.208446 10 6 0 2.829296 0.150699 -0.759650 11 6 0 2.551477 -1.175654 -0.226760 12 1 0 2.204970 2.185511 -0.867529 13 1 0 3.701727 0.262029 -1.400640 14 1 0 3.240424 -1.976717 -0.493438 15 8 0 -1.893407 1.111457 -0.492623 16 8 0 -1.797758 -1.413470 -1.155640 17 16 0 -2.081491 -0.289146 -0.345707 18 1 0 -0.810715 2.079991 1.302326 19 1 0 -0.760896 -1.574531 2.053252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351991 0.000000 3 C 2.487545 1.482045 0.000000 4 C 2.937955 2.482943 1.347849 0.000000 5 H 2.643269 2.187122 3.493093 4.655121 0.000000 6 H 1.081420 2.151198 2.784952 2.713068 3.717008 7 C 2.446098 1.470300 2.519788 3.776539 1.090003 8 C 3.782654 2.522671 1.469737 2.439914 3.920943 9 H 4.017351 3.481906 2.139549 1.081752 5.608062 10 C 4.224565 2.873584 2.465773 3.674704 3.442106 11 C 3.680116 2.465517 2.866571 4.213679 2.130795 12 H 4.658521 3.494535 2.185577 2.634680 5.011211 13 H 5.310647 3.960467 3.466904 4.572206 4.306069 14 H 4.577604 3.466810 3.954926 5.301347 2.491491 15 O 3.084532 3.172062 2.884397 2.468878 4.918205 16 O 3.230132 3.334369 3.930899 4.367363 3.828211 17 S 2.581175 2.931315 3.302473 3.359732 4.143340 18 H 2.704469 2.779639 2.152178 1.082321 4.931799 19 H 1.081002 2.138920 3.483889 4.018622 2.434066 6 7 8 9 10 6 H 0.000000 7 C 3.453797 0.000000 8 C 4.230699 2.831043 0.000000 9 H 3.738578 4.657444 2.696596 0.000000 10 C 4.929379 2.439650 1.347803 4.039617 0.000000 11 C 4.604366 1.348312 2.434619 4.869730 1.456148 12 H 4.935062 3.921426 1.090593 2.429744 2.131169 13 H 6.012420 3.395411 2.134712 4.759363 1.088300 14 H 5.562184 2.133977 3.392028 5.929766 2.183069 15 O 2.871429 4.328393 3.914087 2.966717 4.826830 16 O 3.700579 3.694486 4.670694 5.105882 4.900313 17 S 2.675206 3.833057 4.360936 4.112145 4.947792 18 H 2.101458 4.226089 3.455402 1.800875 4.606908 19 H 1.801993 2.697540 4.660249 5.097300 4.876302 11 12 13 14 15 11 C 0.000000 12 H 3.439198 0.000000 13 H 2.183576 2.494848 0.000000 14 H 1.089710 4.305374 2.459227 0.000000 15 O 5.005851 4.253332 5.731626 5.991080 0.000000 16 O 4.453675 5.390501 5.754273 5.112635 2.612278 17 S 4.718520 4.976944 5.904429 5.585025 1.420791 18 H 4.923583 3.716687 5.565352 6.007777 2.309139 19 H 4.040962 5.609388 5.934419 4.760037 3.870218 16 17 18 19 16 O 0.000000 17 S 1.414426 0.000000 18 H 4.384076 3.153363 0.000000 19 H 3.376094 3.025093 3.731207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712195 0.7714698 0.6632329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0382155401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 -0.000058 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947954354137E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108108 0.000647116 0.001291512 2 6 0.000544151 0.000326639 0.000446829 3 6 0.000812759 0.000338121 0.000512290 4 6 0.001441574 0.000688852 0.001093752 5 1 -0.000014013 0.000007514 -0.000011177 6 1 0.000081512 0.000059457 0.000059518 7 6 0.000061549 0.000066134 -0.000017078 8 6 0.000748643 0.000094959 0.000364876 9 1 0.000191246 0.000051925 0.000190722 10 6 0.000206698 -0.000165368 -0.000139279 11 6 -0.000123258 -0.000189744 -0.000350894 12 1 0.000090449 0.000007433 0.000048795 13 1 0.000002085 -0.000031286 -0.000031070 14 1 -0.000047721 -0.000028570 -0.000062925 15 8 -0.002813798 -0.000386197 -0.000773051 16 8 -0.000409582 -0.000699236 -0.000412464 17 16 -0.002080664 -0.000913544 -0.002395856 18 1 0.000093486 0.000052590 0.000031934 19 1 0.000106777 0.000073205 0.000153567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813798 RMS 0.000728317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006573386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65695 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519927 -0.575191 1.706814 2 6 0 0.559690 -0.310045 0.938837 3 6 0 0.853545 1.043684 0.409964 4 6 0 0.067901 2.108524 0.662922 5 1 0 1.248017 -2.386150 0.946114 6 1 0 -1.160741 0.186210 2.129625 7 6 0 1.476661 -1.394275 0.556179 8 6 0 2.026517 1.188874 -0.464217 9 1 0 0.235684 3.083479 0.225560 10 6 0 2.831201 0.149320 -0.760816 11 6 0 2.550293 -1.177393 -0.229783 12 1 0 2.214504 2.186666 -0.862284 13 1 0 3.702399 0.258760 -1.403850 14 1 0 3.235746 -1.980159 -0.500202 15 8 0 -1.911457 1.108877 -0.497393 16 8 0 -1.800385 -1.417869 -1.158415 17 16 0 -2.088192 -0.292128 -0.353216 18 1 0 -0.802750 2.084285 1.305273 19 1 0 -0.750994 -1.567416 2.067935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351172 0.000000 3 C 2.487771 1.482781 0.000000 4 C 2.938976 2.483437 1.347259 0.000000 5 H 2.642700 2.187249 3.493827 4.655638 0.000000 6 H 1.081269 2.150378 2.783854 2.712207 3.717506 7 C 2.445654 1.470652 2.520575 3.776983 1.090019 8 C 3.782814 2.523272 1.470080 2.439749 3.921211 9 H 4.018822 3.482778 2.139280 1.081653 5.608997 10 C 4.224237 2.873952 2.466118 3.674417 3.442192 11 C 3.679580 2.465860 2.867300 4.213839 2.130669 12 H 4.658888 3.495141 2.185688 2.634438 5.011491 13 H 5.310343 3.960851 3.467275 4.571952 4.306027 14 H 4.577110 3.467188 3.955618 5.301456 2.491531 15 O 3.103380 3.191028 2.910805 2.502695 4.927595 16 O 3.249495 3.345997 3.944921 4.386708 3.828755 17 S 2.604478 2.946354 3.319738 3.382958 4.147707 18 H 2.704448 2.779089 2.151219 1.082237 4.931473 19 H 1.080884 2.138630 3.484431 4.019600 2.434102 6 7 8 9 10 6 H 0.000000 7 C 3.453918 0.000000 8 C 4.229889 2.831292 0.000000 9 H 3.737597 4.658284 2.696739 0.000000 10 C 4.928652 2.439660 1.347650 4.039670 0.000000 11 C 4.604128 1.348133 2.434855 4.870295 1.456389 12 H 4.934128 3.921682 1.090589 2.429692 2.131054 13 H 6.011725 3.395313 2.134620 4.759425 1.088327 14 H 5.562216 2.133913 3.392094 5.930222 2.183176 15 O 2.883767 4.342249 3.938926 3.005317 4.845920 16 O 3.713950 3.698570 4.682115 5.130604 4.905686 17 S 2.693227 3.840560 4.374531 4.138853 4.955950 18 H 2.100095 4.225783 3.455085 1.800698 4.606346 19 H 1.801917 2.697745 4.660848 5.098892 4.876591 11 12 13 14 15 11 C 0.000000 12 H 3.439433 0.000000 13 H 2.183647 2.494784 0.000000 14 H 1.089682 4.305400 2.459086 0.000000 15 O 5.020543 4.279991 5.749760 6.002987 0.000000 16 O 4.455175 5.403674 5.757773 5.109994 2.614140 17 S 4.723819 4.991669 5.910859 5.587072 1.419450 18 H 4.923194 3.716532 5.564914 6.007404 2.330291 19 H 4.041055 5.610124 5.934722 4.760229 3.884601 16 17 18 19 16 O 0.000000 17 S 1.413673 0.000000 18 H 4.396603 3.170219 0.000000 19 H 3.396015 3.045723 3.730852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638248 0.7671436 0.6602612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6330810609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 -0.000057 0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982937493166E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983469 0.000622143 0.001118210 2 6 0.000522153 0.000318441 0.000416694 3 6 0.000782731 0.000317088 0.000482517 4 6 0.001298736 0.000610519 0.000945585 5 1 -0.000014636 0.000008362 -0.000010755 6 1 0.000076574 0.000059153 0.000056897 7 6 0.000051999 0.000071233 -0.000018311 8 6 0.000738828 0.000091547 0.000370398 9 1 0.000166869 0.000045113 0.000159641 10 6 0.000210571 -0.000152797 -0.000112971 11 6 -0.000128884 -0.000179329 -0.000340898 12 1 0.000090216 0.000006872 0.000051385 13 1 0.000004385 -0.000028973 -0.000026024 14 1 -0.000048760 -0.000026560 -0.000061093 15 8 -0.002598993 -0.000379883 -0.000666543 16 8 -0.000378142 -0.000615597 -0.000416203 17 16 -0.001936140 -0.000885342 -0.002113619 18 1 0.000087465 0.000049316 0.000033755 19 1 0.000091559 0.000068692 0.000131335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598993 RMS 0.000664441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006073880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92265 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510642 -0.569250 1.717063 2 6 0 0.564383 -0.307066 0.942903 3 6 0 0.860801 1.046989 0.414545 4 6 0 0.080215 2.113934 0.671608 5 1 0 1.246316 -2.385402 0.944885 6 1 0 -1.153104 0.193380 2.134792 7 6 0 1.477213 -1.393656 0.555912 8 6 0 2.033679 1.189830 -0.460646 9 1 0 0.254065 3.090880 0.241347 10 6 0 2.833351 0.147895 -0.761839 11 6 0 2.548977 -1.179179 -0.232993 12 1 0 2.224892 2.187952 -0.856327 13 1 0 3.703404 0.255424 -1.406786 14 1 0 3.230633 -1.983793 -0.507391 15 8 0 -1.929749 1.106138 -0.501905 16 8 0 -1.803042 -1.422098 -1.161479 17 16 0 -2.095034 -0.295325 -0.360456 18 1 0 -0.794333 2.088813 1.308497 19 1 0 -0.741687 -1.560076 2.081694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350461 0.000000 3 C 2.487899 1.483405 0.000000 4 C 2.939654 2.483799 1.346761 0.000000 5 H 2.642266 2.187355 3.494452 4.656017 0.000000 6 H 1.081138 2.149607 2.782753 2.711183 3.717958 7 C 2.445298 1.470952 2.521249 3.777324 1.090034 8 C 3.782903 2.523782 1.470376 2.439670 3.921447 9 H 4.019835 3.483463 2.139069 1.081561 5.609742 10 C 4.223926 2.874257 2.466415 3.674212 3.442265 11 C 3.679130 2.466156 2.867938 4.213986 2.130562 12 H 4.659147 3.495659 2.185785 2.634332 5.011741 13 H 5.310057 3.961172 3.467595 4.571792 4.305997 14 H 4.576710 3.467515 3.956224 5.301560 2.491568 15 O 3.121636 3.210189 2.937780 2.536286 4.936744 16 O 3.268586 3.358039 3.959332 4.405722 3.829270 17 S 2.627055 2.961652 3.337574 3.406082 4.151742 18 H 2.704201 2.778488 2.150352 1.082170 4.931030 19 H 1.080774 2.138387 3.484845 4.020225 2.434266 6 7 8 9 10 6 H 0.000000 7 C 3.454000 0.000000 8 C 4.229043 2.831510 0.000000 9 H 3.736411 4.658982 2.697001 0.000000 10 C 4.927918 2.439665 1.347524 4.039834 0.000000 11 C 4.603882 1.347980 2.435070 4.870835 1.456597 12 H 4.933150 3.921908 1.090584 2.429882 2.130958 13 H 6.011015 3.395229 2.134544 4.759632 1.088352 14 H 5.562227 2.133860 3.392163 5.930673 2.183271 15 O 2.896287 4.356069 3.964526 3.043135 4.865482 16 O 3.727948 3.702744 4.694014 5.154278 4.911286 17 S 2.711518 3.847988 4.388849 4.164951 4.964528 18 H 2.098606 4.225386 3.454806 1.800579 4.605816 19 H 1.801858 2.698003 4.661345 5.099980 4.876858 11 12 13 14 15 11 C 0.000000 12 H 3.439644 0.000000 13 H 2.183708 2.494728 0.000000 14 H 1.089657 4.305430 2.458966 0.000000 15 O 5.035273 4.307781 5.768443 6.014753 0.000000 16 O 4.456587 5.417548 5.761528 5.106978 2.615926 17 S 4.729089 5.007426 5.917771 5.588850 1.418247 18 H 4.922771 3.716451 5.564504 6.006989 2.352100 19 H 4.041203 5.610728 5.935012 4.760486 3.898099 16 17 18 19 16 O 0.000000 17 S 1.412981 0.000000 18 H 4.409622 3.187685 0.000000 19 H 3.415214 3.065166 3.730281 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567550 0.7627856 0.6572204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2309909266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 -0.000055 0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101475401421E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867891 0.000589524 0.000961282 2 6 0.000493124 0.000306305 0.000381219 3 6 0.000745624 0.000296033 0.000447941 4 6 0.001169749 0.000544598 0.000810120 5 1 -0.000015416 0.000008921 -0.000010910 6 1 0.000071258 0.000057617 0.000053604 7 6 0.000040326 0.000073713 -0.000023149 8 6 0.000721746 0.000086748 0.000368615 9 1 0.000146109 0.000039574 0.000132749 10 6 0.000213908 -0.000139369 -0.000085363 11 6 -0.000129855 -0.000166983 -0.000324377 12 1 0.000088830 0.000005857 0.000052617 13 1 0.000006720 -0.000026615 -0.000020877 14 1 -0.000048719 -0.000024078 -0.000058020 15 8 -0.002391284 -0.000374183 -0.000571079 16 8 -0.000346275 -0.000534559 -0.000416549 17 16 -0.001792898 -0.000853133 -0.001842317 18 1 0.000081416 0.000046475 0.000033348 19 1 0.000077747 0.000063554 0.000111145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391284 RMS 0.000603640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005743667 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.18836 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501646 -0.563073 1.726763 2 6 0 0.569248 -0.303901 0.946961 3 6 0 0.868404 1.050368 0.419203 4 6 0 0.092432 2.119289 0.679789 5 1 0 1.244334 -2.384562 0.943476 6 1 0 -1.145181 0.200870 2.140128 7 6 0 1.477664 -1.392955 0.555565 8 6 0 2.041324 1.190850 -0.456742 9 1 0 0.271874 3.097899 0.255864 10 6 0 2.835776 0.146440 -0.762673 11 6 0 2.547554 -1.181000 -0.236336 12 1 0 2.236107 2.189344 -0.849716 13 1 0 3.704803 0.252039 -1.409359 14 1 0 3.225151 -1.987578 -0.514896 15 8 0 -1.948278 1.103216 -0.506156 16 8 0 -1.805718 -1.426125 -1.164841 17 16 0 -2.102008 -0.298739 -0.367378 18 1 0 -0.785522 2.093609 1.311858 19 1 0 -0.732988 -1.552571 2.094497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349842 0.000000 3 C 2.487959 1.483936 0.000000 4 C 2.940093 2.484065 1.346339 0.000000 5 H 2.641932 2.187443 3.494987 4.656295 0.000000 6 H 1.081025 2.148885 2.781681 2.710093 3.718362 7 C 2.445011 1.471207 2.521829 3.777586 1.090047 8 C 3.782940 2.524217 1.470631 2.439648 3.921655 9 H 4.020521 3.484004 2.138904 1.081475 5.610336 10 C 4.223634 2.874509 2.466672 3.674066 3.442326 11 C 3.678751 2.466412 2.868497 4.214120 2.130470 12 H 4.659327 3.496103 2.185871 2.634319 5.011963 13 H 5.309791 3.961441 3.467871 4.571693 4.305974 14 H 4.576381 3.467797 3.956756 5.301656 2.491603 15 O 3.139297 3.229468 2.965262 2.569702 4.945584 16 O 3.287375 3.370394 3.974059 4.424431 3.829676 17 S 2.648860 2.977100 3.355912 3.429138 4.155358 18 H 2.703829 2.777878 2.149571 1.082116 4.930521 19 H 1.080673 2.138185 3.485162 4.020606 2.434514 6 7 8 9 10 6 H 0.000000 7 C 3.454046 0.000000 8 C 4.228192 2.831700 0.000000 9 H 3.735140 4.659563 2.697332 0.000000 10 C 4.927193 2.439663 1.347419 4.040064 0.000000 11 C 4.603632 1.347849 2.435265 4.871340 1.456777 12 H 4.932170 3.922106 1.090578 2.430225 2.130876 13 H 6.010309 3.395155 2.134480 4.759925 1.088376 14 H 5.562217 2.133816 3.392231 5.931104 2.183356 15 O 2.908954 4.369806 3.990871 3.080343 4.885529 16 O 3.742491 3.706952 4.706346 5.177025 4.917130 17 S 2.729965 3.855280 4.403869 4.190572 4.973546 18 H 2.097104 4.224941 3.454559 1.800502 4.605317 19 H 1.801815 2.698291 4.661758 5.100704 4.877103 11 12 13 14 15 11 C 0.000000 12 H 3.439833 0.000000 13 H 2.183760 2.494678 0.000000 14 H 1.089634 4.305461 2.458865 0.000000 15 O 5.050044 4.336679 5.787711 6.026396 0.000000 16 O 4.457935 5.432059 5.765576 5.103656 2.617585 17 S 4.734341 5.024186 5.925212 5.590399 1.417169 18 H 4.922333 3.716424 5.564119 6.006548 2.374459 19 H 4.041386 5.611225 5.935285 4.760780 3.910694 16 17 18 19 16 O 0.000000 17 S 1.412351 0.000000 18 H 4.423049 3.205666 0.000000 19 H 3.433660 3.083365 3.729599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500263 0.7584055 0.6541119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8324595756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 -0.000052 0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104361622618E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763060 0.000552946 0.000821766 2 6 0.000459123 0.000291440 0.000342181 3 6 0.000703783 0.000275389 0.000410202 4 6 0.001054792 0.000489004 0.000689374 5 1 -0.000016351 0.000009265 -0.000011592 6 1 0.000065886 0.000055262 0.000049924 7 6 0.000027056 0.000074083 -0.000030988 8 6 0.000698928 0.000080898 0.000360694 9 1 0.000128641 0.000034982 0.000110060 10 6 0.000217131 -0.000125843 -0.000057379 11 6 -0.000126539 -0.000153350 -0.000302954 12 1 0.000086479 0.000004493 0.000052675 13 1 0.000009083 -0.000024305 -0.000015762 14 1 -0.000047696 -0.000021324 -0.000054008 15 8 -0.002194966 -0.000368169 -0.000485792 16 8 -0.000315328 -0.000459171 -0.000413100 17 16 -0.001654170 -0.000817836 -0.001590092 18 1 0.000075541 0.000043955 0.000031501 19 1 0.000065548 0.000058281 0.000093291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194966 RMS 0.000547056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574401 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.45407 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492943 -0.556697 1.735908 2 6 0 0.574225 -0.300571 0.950943 3 6 0 0.876308 1.053817 0.423883 4 6 0 0.104591 2.124629 0.687458 5 1 0 1.242009 -2.383649 0.941795 6 1 0 -1.137017 0.208638 2.145587 7 6 0 1.477981 -1.392184 0.555086 8 6 0 2.049435 1.191921 -0.452539 9 1 0 0.289251 3.104619 0.269199 10 6 0 2.838509 0.144968 -0.763268 11 6 0 2.546056 -1.182836 -0.239759 12 1 0 2.248107 2.190813 -0.842525 13 1 0 3.706661 0.248624 -1.411478 14 1 0 3.219378 -1.991476 -0.522597 15 8 0 -1.967036 1.100095 -0.510134 16 8 0 -1.808404 -1.429928 -1.168500 17 16 0 -2.109102 -0.302369 -0.373945 18 1 0 -0.776369 2.098697 1.315246 19 1 0 -0.724895 -1.544944 2.106337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349303 0.000000 3 C 2.487974 1.484390 0.000000 4 C 2.940375 2.484266 1.345978 0.000000 5 H 2.641672 2.187518 3.495447 4.656499 0.000000 6 H 1.080928 2.148213 2.780660 2.709014 3.718714 7 C 2.444774 1.471427 2.522330 3.777790 1.090059 8 C 3.782942 2.524587 1.470855 2.439663 3.921837 9 H 4.020982 3.484438 2.138773 1.081397 5.610813 10 C 4.223362 2.874718 2.466894 3.673958 3.442377 11 C 3.678427 2.466634 2.868989 4.214239 2.130390 12 H 4.659450 3.496484 2.185950 2.634367 5.012158 13 H 5.309544 3.961667 3.468110 4.571634 4.305957 14 H 4.576108 3.468042 3.957223 5.301741 2.491633 15 O 3.156361 3.248788 2.993181 2.602986 4.954043 16 O 3.305837 3.382959 3.989029 4.442861 3.829876 17 S 2.669856 2.992587 3.374676 3.452149 4.158466 18 H 2.703406 2.777285 2.148871 1.082073 4.929985 19 H 1.080580 2.138016 3.485407 4.020825 2.434809 6 7 8 9 10 6 H 0.000000 7 C 3.454062 0.000000 8 C 4.227361 2.831866 0.000000 9 H 3.733870 4.660048 2.697697 0.000000 10 C 4.926490 2.439658 1.347331 4.040326 0.000000 11 C 4.603380 1.347735 2.435442 4.871805 1.456933 12 H 4.931216 3.922279 1.090571 2.430656 2.130806 13 H 6.009620 3.395091 2.134426 4.760260 1.088398 14 H 5.562184 2.133780 3.392299 5.931506 2.183432 15 O 2.921726 4.383411 4.017933 3.117099 4.906079 16 O 3.757504 3.711132 4.719069 5.198966 4.923241 17 S 2.748476 3.862377 4.419559 4.215839 4.983024 18 H 2.095676 4.224475 3.454342 1.800456 4.604848 19 H 1.801787 2.698588 4.662101 5.101177 4.877324 11 12 13 14 15 11 C 0.000000 12 H 3.440001 0.000000 13 H 2.183806 2.494632 0.000000 14 H 1.089614 4.305491 2.458780 0.000000 15 O 5.064867 4.366644 5.807605 6.037952 0.000000 16 O 4.459253 5.447137 5.769967 5.100110 2.619089 17 S 4.739591 5.041903 5.933226 5.591769 1.416205 18 H 4.921892 3.716439 5.563754 6.006095 2.397271 19 H 4.041585 5.611631 5.935537 4.761090 3.922380 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 4.436811 3.224076 0.000000 19 H 3.451345 3.100294 3.728887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436553 0.7540125 0.6509374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4380176684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 -0.000049 0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106976604860E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669407 0.000515129 0.000699279 2 6 0.000422226 0.000274825 0.000301426 3 6 0.000659261 0.000255438 0.000370931 4 6 0.000952928 0.000441629 0.000583738 5 1 -0.000017391 0.000009481 -0.000012693 6 1 0.000060680 0.000052419 0.000046053 7 6 0.000012822 0.000072850 -0.000040934 8 6 0.000671797 0.000074396 0.000347957 9 1 0.000113974 0.000031079 0.000091249 10 6 0.000220399 -0.000112827 -0.000029883 11 6 -0.000119580 -0.000139044 -0.000278325 12 1 0.000083357 0.000002915 0.000051766 13 1 0.000011420 -0.000022112 -0.000010818 14 1 -0.000045851 -0.000018481 -0.000049408 15 8 -0.002012258 -0.000361323 -0.000409569 16 8 -0.000286245 -0.000391058 -0.000405673 17 16 -0.001521897 -0.000780157 -0.001361744 18 1 0.000069969 0.000041638 0.000028838 19 1 0.000054982 0.000053202 0.000077811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012258 RMS 0.000495221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555899 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.71978 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484537 -0.550152 1.744497 2 6 0 0.579258 -0.297097 0.954783 3 6 0 0.884467 1.057330 0.428529 4 6 0 0.116722 2.129984 0.694621 5 1 0 1.239280 -2.382681 0.939749 6 1 0 -1.128655 0.216654 2.151129 7 6 0 1.478130 -1.391353 0.554428 8 6 0 2.057988 1.193031 -0.448073 9 1 0 0.306317 3.111110 0.281449 10 6 0 2.841582 0.143491 -0.763578 11 6 0 2.544520 -1.184674 -0.243207 12 1 0 2.260838 2.192328 -0.834834 13 1 0 3.709046 0.245193 -1.413053 14 1 0 3.213399 -1.995445 -0.530375 15 8 0 -1.986016 1.096770 -0.513821 16 8 0 -1.811094 -1.433495 -1.172447 17 16 0 -2.116301 -0.306209 -0.380135 18 1 0 -0.766916 2.104088 1.318576 19 1 0 -0.717399 -1.537226 2.117228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348830 0.000000 3 C 2.487960 1.484780 0.000000 4 C 2.940558 2.484421 1.345669 0.000000 5 H 2.641463 2.187582 3.495843 4.656648 0.000000 6 H 1.080846 2.147592 2.779704 2.707991 3.719019 7 C 2.444575 1.471615 2.522763 3.777949 1.090071 8 C 3.782920 2.524902 1.471053 2.439702 3.921996 9 H 4.021293 3.484789 2.138668 1.081326 5.611196 10 C 4.223109 2.874891 2.467087 3.673876 3.442418 11 C 3.678148 2.466826 2.869422 4.214342 2.130319 12 H 4.659531 3.496811 2.186024 2.634455 5.012329 13 H 5.309316 3.961856 3.468319 4.571599 4.305943 14 H 4.575877 3.468253 3.957633 5.301810 2.491659 15 O 3.172820 3.268071 3.021465 2.636165 4.962054 16 O 3.323945 3.395628 4.004171 4.461032 3.829766 17 S 2.690022 3.008010 3.393786 3.475130 4.160979 18 H 2.702986 2.776728 2.148244 1.082038 4.929445 19 H 1.080494 2.137876 3.485599 4.020945 2.435127 6 7 8 9 10 6 H 0.000000 7 C 3.454051 0.000000 8 C 4.226566 2.832010 0.000000 9 H 3.732657 4.660454 2.698070 0.000000 10 C 4.925815 2.439649 1.347256 4.040596 0.000000 11 C 4.603127 1.347637 2.435603 4.872225 1.457070 12 H 4.930307 3.922429 1.090563 2.431132 2.130745 13 H 6.008957 3.395033 2.134379 4.760607 1.088418 14 H 5.562129 2.133748 3.392363 5.931871 2.183502 15 O 2.934558 4.396841 4.045683 3.153539 4.927151 16 O 3.772913 3.715221 4.732140 5.220218 4.929651 17 S 2.766970 3.869222 4.435878 4.240853 4.992981 18 H 2.094375 4.224010 3.454151 1.800432 4.604407 19 H 1.801769 2.698883 4.662386 5.101480 4.877520 11 12 13 14 15 11 C 0.000000 12 H 3.440151 0.000000 13 H 2.183845 2.494590 0.000000 14 H 1.089594 4.305521 2.458709 0.000000 15 O 5.079760 4.397620 5.828166 6.049461 0.000000 16 O 4.460580 5.462711 5.774758 5.096428 2.620425 17 S 4.744860 5.060512 5.941854 5.593012 1.415343 18 H 4.921456 3.716485 5.563409 6.005639 2.420449 19 H 4.041789 5.611964 5.935765 4.761401 3.933158 16 17 18 19 16 O 0.000000 17 S 1.411270 0.000000 18 H 4.450843 3.242837 0.000000 19 H 3.468268 3.115950 3.728198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376579 0.7496153 0.6476995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0482093686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 -0.000045 0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109345257583E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586596 0.000477852 0.000592655 2 6 0.000384251 0.000257316 0.000260662 3 6 0.000613780 0.000236342 0.000331589 4 6 0.000862699 0.000400611 0.000492467 5 1 -0.000018453 0.000009645 -0.000014076 6 1 0.000055774 0.000049313 0.000042124 7 6 -0.000001593 0.000070480 -0.000051928 8 6 0.000641645 0.000067655 0.000331833 9 1 0.000101605 0.000027682 0.000075819 10 6 0.000223584 -0.000100767 -0.000003704 11 6 -0.000109856 -0.000124602 -0.000252134 12 1 0.000079663 0.000001250 0.000050138 13 1 0.000013665 -0.000020090 -0.000006152 14 1 -0.000043367 -0.000015692 -0.000044536 15 8 -0.001843878 -0.000353416 -0.000341349 16 8 -0.000259564 -0.000330905 -0.000394444 17 16 -0.001397231 -0.000740592 -0.001159302 18 1 0.000064738 0.000039424 0.000025779 19 1 0.000045942 0.000048497 0.000064560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843878 RMS 0.000448244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667430 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98549 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476429 -0.543460 1.752531 2 6 0 0.584293 -0.293500 0.958420 3 6 0 0.892839 1.060898 0.433089 4 6 0 0.128844 2.135370 0.701286 5 1 0 1.236092 -2.381675 0.937255 6 1 0 -1.120130 0.224892 2.156711 7 6 0 1.478083 -1.390471 0.553545 8 6 0 2.066956 1.194167 -0.443381 9 1 0 0.323167 3.117426 0.292717 10 6 0 2.845027 0.142019 -0.763561 11 6 0 2.542981 -1.186497 -0.246630 12 1 0 2.274244 2.193863 -0.826721 13 1 0 3.712017 0.241763 -1.414003 14 1 0 3.207296 -1.999451 -0.538121 15 8 0 -2.005205 1.093238 -0.517192 16 8 0 -1.813787 -1.436824 -1.176660 17 16 0 -2.123590 -0.310250 -0.385935 18 1 0 -0.757203 2.109776 1.321779 19 1 0 -0.710483 -1.529434 2.127194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348416 0.000000 3 C 2.487929 1.485115 0.000000 4 C 2.940681 2.484545 1.345402 0.000000 5 H 2.641294 2.187639 3.496186 4.656756 0.000000 6 H 1.080776 2.147018 2.778817 2.707051 3.719280 7 C 2.444405 1.471778 2.523139 3.778072 1.090082 8 C 3.782881 2.525171 1.471228 2.439755 3.922134 9 H 4.021505 3.485077 2.138583 1.081260 5.611504 10 C 4.222875 2.875032 2.467255 3.673809 3.442452 11 C 3.677904 2.466992 2.869804 4.214428 2.130256 12 H 4.659580 3.497090 2.186095 2.634571 5.012476 13 H 5.309105 3.962014 3.468501 4.571578 4.305931 14 H 4.575678 3.468436 3.957992 5.301863 2.491681 15 O 3.188665 3.287244 3.050039 2.669250 4.969551 16 O 3.341675 3.408305 4.019420 4.478958 3.829248 17 S 2.709347 3.023276 3.413164 3.498079 4.162822 18 H 2.702600 2.776216 2.147685 1.082010 4.928916 19 H 1.080416 2.137759 3.485751 4.021005 2.435451 6 7 8 9 10 6 H 0.000000 7 C 3.454020 0.000000 8 C 4.225812 2.832135 0.000000 9 H 3.731532 4.660794 2.698438 0.000000 10 C 4.925172 2.439636 1.347192 4.040860 0.000000 11 C 4.602874 1.347550 2.435749 4.872599 1.457190 12 H 4.929451 3.922557 1.090555 2.431627 2.130692 13 H 6.008321 3.394980 2.134340 4.760949 1.088438 14 H 5.562053 2.133722 3.392426 5.932194 2.183565 15 O 2.947395 4.410055 4.074081 3.189766 4.948764 16 O 3.788644 3.719162 4.745522 5.240881 4.936389 17 S 2.785382 3.875764 4.452779 4.265694 5.003428 18 H 2.093231 4.223555 3.453984 1.800424 4.603995 19 H 1.801761 2.699168 4.662621 5.101672 4.877691 11 12 13 14 15 11 C 0.000000 12 H 3.440285 0.000000 13 H 2.183880 2.494551 0.000000 14 H 1.089576 4.305550 2.458649 0.000000 15 O 5.094742 4.429545 5.849436 6.060968 0.000000 16 O 4.461956 5.478717 5.780008 5.092696 2.621593 17 S 4.750168 5.079942 5.951130 5.594185 1.414574 18 H 4.921030 3.716556 5.563084 6.005184 2.443906 19 H 4.041989 5.612232 5.935969 4.761703 3.943031 16 17 18 19 16 O 0.000000 17 S 1.410813 0.000000 18 H 4.465080 3.261874 0.000000 19 H 3.484438 3.130351 3.727564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320486 0.7452218 0.6444013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6635813357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 -0.000040 0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111491781253E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513833 0.000442090 0.000500342 2 6 0.000346699 0.000239547 0.000221340 3 6 0.000568693 0.000218225 0.000293425 4 6 0.000782465 0.000364493 0.000414121 5 1 -0.000019424 0.000009835 -0.000015577 6 1 0.000051227 0.000046088 0.000038226 7 6 -0.000015412 0.000067400 -0.000062970 8 6 0.000609653 0.000061015 0.000313711 9 1 0.000091068 0.000024662 0.000063216 10 6 0.000226379 -0.000089949 0.000020429 11 6 -0.000098318 -0.000110477 -0.000225782 12 1 0.000075593 -0.000000397 0.000048035 13 1 0.000015729 -0.000018269 -0.000001858 14 1 -0.000040444 -0.000013058 -0.000039667 15 8 -0.001689520 -0.000344433 -0.000280278 16 8 -0.000235530 -0.000278582 -0.000379821 17 16 -0.001280797 -0.000699674 -0.000982768 18 1 0.000059838 0.000037243 0.000022568 19 1 0.000038269 0.000044241 0.000053308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689520 RMS 0.000405957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887881 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25119 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468618 -0.536642 1.760013 2 6 0 0.589288 -0.289797 0.961801 3 6 0 0.901382 1.064512 0.437519 4 6 0 0.140966 2.140795 0.707462 5 1 0 1.232404 -2.380641 0.934243 6 1 0 -1.111474 0.233332 2.162289 7 6 0 1.477820 -1.389546 0.552400 8 6 0 2.076314 1.195319 -0.438494 9 1 0 0.339871 3.123607 0.303095 10 6 0 2.848868 0.140560 -0.763181 11 6 0 2.541475 -1.188293 -0.249984 12 1 0 2.288265 2.195393 -0.818254 13 1 0 3.715624 0.238345 -1.414262 14 1 0 3.201146 -2.003463 -0.545744 15 8 0 -2.024591 1.089503 -0.520222 16 8 0 -1.816483 -1.439917 -1.181115 17 16 0 -2.130954 -0.314476 -0.391344 18 1 0 -0.747274 2.115746 1.324795 19 1 0 -0.704129 -1.521584 2.136267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348050 0.000000 3 C 2.487888 1.485405 0.000000 4 C 2.940770 2.484645 1.345172 0.000000 5 H 2.641156 2.187690 3.496483 4.656829 0.000000 6 H 1.080718 2.146492 2.778000 2.706205 3.719505 7 C 2.444257 1.471919 2.523466 3.778166 1.090092 8 C 3.782830 2.525400 1.471385 2.439818 3.922255 9 H 4.021652 3.485316 2.138512 1.081200 5.611747 10 C 4.222656 2.875147 2.467401 3.673754 3.442478 11 C 3.677690 2.467135 2.870139 4.214497 2.130201 12 H 4.659602 3.497327 2.186162 2.634708 5.012602 13 H 5.308909 3.962145 3.468660 4.571566 4.305920 14 H 4.575505 3.468594 3.958306 5.301896 2.491701 15 O 3.203884 3.306240 3.078833 2.702232 4.976483 16 O 3.358999 3.420905 4.034716 4.496646 3.828238 17 S 2.727830 3.038309 3.432737 3.520986 4.163939 18 H 2.702263 2.775752 2.147188 1.081987 4.928402 19 H 1.080344 2.137662 3.485872 4.021031 2.435775 6 7 8 9 10 6 H 0.000000 7 C 3.453972 0.000000 8 C 4.225102 2.832242 0.000000 9 H 3.730509 4.661076 2.698793 0.000000 10 C 4.924560 2.439621 1.347137 4.041111 0.000000 11 C 4.602621 1.347474 2.435881 4.872929 1.457296 12 H 4.928646 3.922666 1.090546 2.432127 2.130645 13 H 6.007714 3.394932 2.134306 4.761277 1.088456 14 H 5.561959 2.133698 3.392485 5.932475 2.183623 15 O 2.960182 4.423018 4.103084 3.225850 4.970928 16 O 3.804622 3.722907 4.759183 5.261035 4.943488 17 S 2.803654 3.881968 4.470213 4.290412 5.014373 18 H 2.092252 4.223116 3.453841 1.800427 4.603611 19 H 1.801760 2.699439 4.662813 5.101789 4.877838 11 12 13 14 15 11 C 0.000000 12 H 3.440404 0.000000 13 H 2.183911 2.494517 0.000000 14 H 1.089560 4.305578 2.458600 0.000000 15 O 5.109829 4.462348 5.871444 6.072514 0.000000 16 O 4.463420 5.495098 5.785770 5.088996 2.622605 17 S 4.755537 5.100117 5.961078 5.595338 1.413888 18 H 4.920617 3.716652 5.562780 6.004733 2.467549 19 H 4.042181 5.612446 5.936146 4.761992 3.952003 16 17 18 19 16 O 0.000000 17 S 1.410407 0.000000 18 H 4.479456 3.281109 0.000000 19 H 3.499860 3.143526 3.726998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268400 0.7408393 0.6410468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2846658872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 -0.000036 0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113438809191E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450113 0.000408276 0.000420686 2 6 0.000310724 0.000222008 0.000184578 3 6 0.000524998 0.000201128 0.000257388 4 6 0.000710613 0.000332188 0.000346936 5 1 -0.000020205 0.000010107 -0.000017058 6 1 0.000047055 0.000042824 0.000034419 7 6 -0.000027929 0.000063960 -0.000073227 8 6 0.000576847 0.000054717 0.000294818 9 1 0.000081973 0.000021934 0.000052907 10 6 0.000228384 -0.000080479 0.000041947 11 6 -0.000085893 -0.000097008 -0.000200357 12 1 0.000071319 -0.000001954 0.000045683 13 1 0.000017525 -0.000016661 0.000002003 14 1 -0.000037272 -0.000010639 -0.000035005 15 8 -0.001548246 -0.000334493 -0.000225688 16 8 -0.000214148 -0.000233506 -0.000362433 17 16 -0.001172875 -0.000657903 -0.000830725 18 1 0.000055234 0.000035065 0.000019335 19 1 0.000031786 0.000040435 0.000043795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548246 RMS 0.000368028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208737 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51690 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461102 -0.529714 1.766945 2 6 0 0.594207 -0.286007 0.964885 3 6 0 0.910062 1.068162 0.441782 4 6 0 0.153084 2.146258 0.713154 5 1 0 1.228192 -2.379588 0.930664 6 1 0 -1.102719 0.241953 2.167822 7 6 0 1.477327 -1.388585 0.550969 8 6 0 2.086037 1.196476 -0.433436 9 1 0 0.356475 3.129677 0.312660 10 6 0 2.853124 0.139120 -0.762413 11 6 0 2.540033 -1.190053 -0.253239 12 1 0 2.302852 2.196901 -0.809486 13 1 0 3.719906 0.234949 -1.413781 14 1 0 3.195016 -2.007453 -0.553174 15 8 0 -2.044155 1.085574 -0.522882 16 8 0 -1.819183 -1.442781 -1.185780 17 16 0 -2.138379 -0.318871 -0.396370 18 1 0 -0.737177 2.121970 1.327564 19 1 0 -0.698317 -1.513685 2.144479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347727 0.000000 3 C 2.487842 1.485656 0.000000 4 C 2.940838 2.484728 1.344972 0.000000 5 H 2.641043 2.187736 3.496740 4.656871 0.000000 6 H 1.080669 2.146009 2.777251 2.705454 3.719702 7 C 2.444129 1.472042 2.523750 3.778232 1.090103 8 C 3.782768 2.525593 1.471526 2.439890 3.922359 9 H 4.021756 3.485515 2.138452 1.081146 5.611936 10 C 4.222450 2.875239 2.467527 3.673706 3.442500 11 C 3.677499 2.467258 2.870434 4.214547 2.130151 12 H 4.659600 3.497527 2.186227 2.634862 5.012710 13 H 5.308724 3.962252 3.468801 4.571561 4.305910 14 H 4.575354 3.468730 3.958580 5.301910 2.491718 15 O 3.218466 3.325002 3.107777 2.735086 4.982810 16 O 3.375894 3.433357 4.050009 4.514088 3.826675 17 S 2.745477 3.053051 3.452442 3.543827 4.164298 18 H 2.701982 2.775333 2.146747 1.081968 4.927903 19 H 1.080278 2.137581 3.485971 4.021040 2.436097 6 7 8 9 10 6 H 0.000000 7 C 3.453912 0.000000 8 C 4.224432 2.832335 0.000000 9 H 3.729588 4.661308 2.699132 0.000000 10 C 4.923976 2.439604 1.347089 4.041345 0.000000 11 C 4.602371 1.347407 2.436002 4.873216 1.457390 12 H 4.927890 3.922759 1.090537 2.432626 2.130604 13 H 6.007132 3.394887 2.134277 4.761588 1.088473 14 H 5.561850 2.133678 3.392541 5.932714 2.183677 15 O 2.972858 4.435703 4.132649 3.261826 4.993645 16 O 3.820772 3.726421 4.773096 5.280737 4.950970 17 S 2.821736 3.887811 4.488134 4.315032 5.025818 18 H 2.091439 4.222692 3.453723 1.800438 4.603256 19 H 1.801764 2.699695 4.662966 5.101859 4.877962 11 12 13 14 15 11 C 0.000000 12 H 3.440512 0.000000 13 H 2.183939 2.494487 0.000000 14 H 1.089544 4.305606 2.458560 0.000000 15 O 5.125033 4.495960 5.894206 6.084131 0.000000 16 O 4.465005 5.511811 5.792087 5.085395 2.623476 17 S 4.760985 5.120967 5.971712 5.596517 1.413276 18 H 4.920218 3.716770 5.562500 6.004286 2.491276 19 H 4.042362 5.612608 5.936297 4.762266 3.960081 16 17 18 19 16 O 0.000000 17 S 1.410046 0.000000 18 H 4.493894 3.300457 0.000000 19 H 3.514540 3.155514 3.726507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220420 0.7364739 0.6376404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9119638224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 -0.000031 0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115206942146E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394397 0.000376510 0.000352110 2 6 0.000277101 0.000205030 0.000151101 3 6 0.000483362 0.000185054 0.000224097 4 6 0.000645711 0.000302908 0.000289140 5 1 -0.000020717 0.000010491 -0.000018409 6 1 0.000043240 0.000039572 0.000030749 7 6 -0.000038610 0.000060421 -0.000082121 8 6 0.000544057 0.000048901 0.000276112 9 1 0.000073998 0.000019439 0.000044411 10 6 0.000229254 -0.000072336 0.000060535 11 6 -0.000073365 -0.000084412 -0.000176605 12 1 0.000066981 -0.000003388 0.000043266 13 1 0.000018974 -0.000015266 0.000005391 14 1 -0.000034023 -0.000008455 -0.000030692 15 8 -0.001418789 -0.000323755 -0.000177041 16 8 -0.000195287 -0.000194850 -0.000343014 17 16 -0.001073484 -0.000615778 -0.000700912 18 1 0.000050874 0.000032871 0.000016117 19 1 0.000026323 0.000037040 0.000035765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418789 RMS 0.000334041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621919 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78261 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453876 -0.522695 1.773333 2 6 0 0.599025 -0.282145 0.967646 3 6 0 0.918848 1.071837 0.445852 4 6 0 0.165187 2.151752 0.718361 5 1 0 1.223451 -2.378516 0.926492 6 1 0 -1.093894 0.250731 2.173268 7 6 0 1.476604 -1.387590 0.549235 8 6 0 2.096105 1.197633 -0.428223 9 1 0 0.372999 3.135653 0.321473 10 6 0 2.857805 0.137703 -0.761242 11 6 0 2.538678 -1.191768 -0.256371 12 1 0 2.317962 2.198372 -0.800448 13 1 0 3.724882 0.231579 -1.412529 14 1 0 3.188958 -2.011402 -0.560365 15 8 0 -2.063872 1.081461 -0.525145 16 8 0 -1.821894 -1.445424 -1.190625 17 16 0 -2.145855 -0.323416 -0.401025 18 1 0 -0.726974 2.128415 1.330020 19 1 0 -0.693024 -1.505749 2.151861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347441 0.000000 3 C 2.487792 1.485874 0.000000 4 C 2.940896 2.484796 1.344798 0.000000 5 H 2.640954 2.187779 3.496961 4.656884 0.000000 6 H 1.080629 2.145567 2.776565 2.704796 3.719876 7 C 2.444016 1.472149 2.523997 3.778275 1.090112 8 C 3.782695 2.525756 1.471654 2.439968 3.922451 9 H 4.021832 3.485680 2.138400 1.081095 5.612074 10 C 4.222254 2.875310 2.467637 3.673664 3.442516 11 C 3.677328 2.467364 2.870693 4.214581 2.130108 12 H 4.659575 3.497694 2.186290 2.635032 5.012802 13 H 5.308546 3.962338 3.468924 4.571562 4.305900 14 H 4.575220 3.468847 3.958817 5.301904 2.491734 15 O 3.232399 3.343482 3.136806 2.767768 4.988505 16 O 3.392337 3.445607 4.065259 4.531269 3.824522 17 S 2.762306 3.067464 3.472224 3.566567 4.163888 18 H 2.701758 2.774957 2.146355 1.081953 4.927415 19 H 1.080218 2.137514 3.486051 4.021040 2.436417 6 7 8 9 10 6 H 0.000000 7 C 3.453845 0.000000 8 C 4.223798 2.832417 0.000000 9 H 3.728766 4.661496 2.699455 0.000000 10 C 4.923418 2.439587 1.347048 4.041563 0.000000 11 C 4.602123 1.347348 2.436112 4.873463 1.457474 12 H 4.927175 3.922837 1.090528 2.433122 2.130569 13 H 6.006572 3.394846 2.134252 4.761882 1.088490 14 H 5.561728 2.133661 3.392594 5.932911 2.183727 15 O 2.985365 4.448087 4.162727 3.297698 5.016904 16 O 3.837018 3.729685 4.787245 5.300025 4.958855 17 S 2.839586 3.893286 4.506501 4.339561 5.037758 18 H 2.090788 4.222283 3.453628 1.800454 4.602928 19 H 1.801771 2.699937 4.663084 5.101896 4.878062 11 12 13 14 15 11 C 0.000000 12 H 3.440609 0.000000 13 H 2.183964 2.494462 0.000000 14 H 1.089530 4.305632 2.458528 0.000000 15 O 5.140358 4.530315 5.917721 6.095840 0.000000 16 O 4.466739 5.528824 5.798991 5.081948 2.624226 17 S 4.766531 5.142433 5.983036 5.597761 1.412730 18 H 4.919831 3.716910 5.562246 6.003846 2.514965 19 H 4.042532 5.612725 5.936420 4.762525 3.967272 16 17 18 19 16 O 0.000000 17 S 1.409724 0.000000 18 H 4.508307 3.319822 0.000000 19 H 3.528484 3.166363 3.726087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176621 0.7321308 0.6341869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5459289518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 -0.000026 0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116814557801E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345696 0.000346729 0.000293172 2 6 0.000246296 0.000188798 0.000121283 3 6 0.000444165 0.000169963 0.000193868 4 6 0.000586529 0.000276074 0.000239058 5 1 -0.000020913 0.000010998 -0.000019560 6 1 0.000039753 0.000036366 0.000027260 7 6 -0.000047144 0.000056958 -0.000089322 8 6 0.000511905 0.000043620 0.000258258 9 1 0.000066897 0.000017142 0.000037348 10 6 0.000228750 -0.000065408 0.000076103 11 6 -0.000061314 -0.000072785 -0.000154965 12 1 0.000062683 -0.000004696 0.000040922 13 1 0.000020033 -0.000014069 0.000008305 14 1 -0.000030828 -0.000006502 -0.000026798 15 8 -0.001299790 -0.000312377 -0.000133866 16 8 -0.000178729 -0.000161704 -0.000322294 17 16 -0.000982440 -0.000573776 -0.000590696 18 1 0.000046723 0.000030664 0.000012930 19 1 0.000021730 0.000034004 0.000028995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299790 RMS 0.000303551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141714 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04831 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446936 -0.515603 1.779182 2 6 0 0.603727 -0.278224 0.970067 3 6 0 0.927715 1.075529 0.449711 4 6 0 0.177251 2.157263 0.723074 5 1 0 1.218190 -2.377426 0.921715 6 1 0 -1.085029 0.259641 2.178588 7 6 0 1.475656 -1.386563 0.547193 8 6 0 2.106500 1.198784 -0.422860 9 1 0 0.389447 3.141538 0.329572 10 6 0 2.862915 0.136311 -0.759657 11 6 0 2.537431 -1.193434 -0.259369 12 1 0 2.333563 2.199801 -0.791150 13 1 0 3.730562 0.228240 -1.410490 14 1 0 3.183014 -2.015293 -0.567292 15 8 0 -2.083714 1.077174 -0.526987 16 8 0 -1.824620 -1.447853 -1.195621 17 16 0 -2.153376 -0.328091 -0.405325 18 1 0 -0.716731 2.135040 1.332087 19 1 0 -0.688227 -1.497788 2.158446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347186 0.000000 3 C 2.487742 1.486064 0.000000 4 C 2.940950 2.484852 1.344646 0.000000 5 H 2.640887 2.187819 3.497151 4.656868 0.000000 6 H 1.080597 2.145162 2.775937 2.704227 3.720037 7 C 2.443918 1.472243 2.524211 3.778293 1.090122 8 C 3.782612 2.525891 1.471770 2.440051 3.922532 9 H 4.021888 3.485818 2.138354 1.081049 5.612167 10 C 4.222063 2.875364 2.467732 3.673627 3.442530 11 C 3.677172 2.467455 2.870919 4.214596 2.130069 12 H 4.659528 3.497831 2.186351 2.635216 5.012881 13 H 5.308371 3.962405 3.469034 4.571569 4.305890 14 H 4.575101 3.468948 3.959022 5.301876 2.491750 15 O 3.245674 3.361639 3.165857 2.800216 4.993553 16 O 3.408308 3.457616 4.080432 4.548159 3.821769 17 S 2.778339 3.081527 3.492042 3.589163 4.162723 18 H 2.701590 2.774619 2.146009 1.081940 4.926934 19 H 1.080162 2.137458 3.486116 4.021038 2.436738 6 7 8 9 10 6 H 0.000000 7 C 3.453773 0.000000 8 C 4.223195 2.832488 0.000000 9 H 3.728038 4.661643 2.699763 0.000000 10 C 4.922881 2.439568 1.347013 4.041764 0.000000 11 C 4.601878 1.347296 2.436214 4.873671 1.457550 12 H 4.926493 3.922904 1.090518 2.433614 2.130538 13 H 6.006029 3.394807 2.134232 4.762160 1.088506 14 H 5.561598 2.133647 3.392644 5.933068 2.183774 15 O 2.997644 4.460155 4.193272 3.333440 5.040685 16 O 3.853287 3.732691 4.801620 5.318912 4.967155 17 S 2.857166 3.898400 4.525284 4.363983 5.050188 18 H 2.090294 4.221885 3.453556 1.800473 4.602627 19 H 1.801781 2.700167 4.663169 5.101912 4.878137 11 12 13 14 15 11 C 0.000000 12 H 3.440697 0.000000 13 H 2.183987 2.494441 0.000000 14 H 1.089517 4.305659 2.458503 0.000000 15 O 5.155799 4.565349 5.941976 6.107651 0.000000 16 O 4.468645 5.546122 5.806506 5.078699 2.624874 17 S 4.772189 5.164467 5.995047 5.599102 1.412241 18 H 4.919455 3.717072 5.562016 6.003409 2.538480 19 H 4.042689 5.612798 5.936512 4.762769 3.973584 16 17 18 19 16 O 0.000000 17 S 1.409438 0.000000 18 H 4.522593 3.339096 0.000000 19 H 3.541702 3.176125 3.725738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137053 0.7278137 0.6306914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1869587857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 -0.000021 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118277820181E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303136 0.000318805 0.000242639 2 6 0.000218491 0.000173405 0.000095189 3 6 0.000407564 0.000155793 0.000166742 4 6 0.000532070 0.000251282 0.000195272 5 1 -0.000020782 0.000011617 -0.000020481 6 1 0.000036561 0.000033229 0.000023960 7 6 -0.000053442 0.000053661 -0.000094747 8 6 0.000480796 0.000038872 0.000241659 9 1 0.000060476 0.000015014 0.000031395 10 6 0.000226779 -0.000059534 0.000088756 11 6 -0.000050110 -0.000062156 -0.000135595 12 1 0.000058490 -0.000005894 0.000038742 13 1 0.000020692 -0.000013049 0.000010774 14 1 -0.000027778 -0.000004758 -0.000023347 15 8 -0.001189965 -0.000300468 -0.000095706 16 8 -0.000164241 -0.000133198 -0.000300932 17 16 -0.000899369 -0.000532344 -0.000497385 18 1 0.000042753 0.000028448 0.000009777 19 1 0.000017880 0.000031277 0.000023288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189965 RMS 0.000276128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007784823 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31402 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440273 -0.508455 1.784504 2 6 0 0.608304 -0.274258 0.972140 3 6 0 0.936641 1.079228 0.453347 4 6 0 0.189244 2.162777 0.727272 5 1 0 1.212433 -2.376313 0.916338 6 1 0 -1.076149 0.268657 2.183747 7 6 0 1.474496 -1.385506 0.544843 8 6 0 2.117212 1.199926 -0.417343 9 1 0 0.405802 3.147331 0.336977 10 6 0 2.868455 0.134946 -0.757656 11 6 0 2.536308 -1.195045 -0.262227 12 1 0 2.349634 2.201183 -0.781587 13 1 0 3.736946 0.224935 -1.407659 14 1 0 3.177213 -2.019116 -0.573945 15 8 0 -2.103649 1.072726 -0.528385 16 8 0 -1.827370 -1.450075 -1.200741 17 16 0 -2.160937 -0.332878 -0.409288 18 1 0 -0.706529 2.141800 1.333674 19 1 0 -0.683900 -1.489813 2.164266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346959 0.000000 3 C 2.487691 1.486229 0.000000 4 C 2.941004 2.484896 1.344512 0.000000 5 H 2.640842 2.187857 3.497311 4.656822 0.000000 6 H 1.080572 2.144792 2.775362 2.703744 3.720188 7 C 2.443833 1.472325 2.524395 3.778288 1.090131 8 C 3.782516 2.526002 1.471876 2.440140 3.922603 9 H 4.021933 3.485931 2.138313 1.081006 5.612215 10 C 4.221875 2.875400 2.467814 3.673592 3.442541 11 C 3.677030 2.467531 2.871115 4.214592 2.130036 12 H 4.659457 3.497942 2.186411 2.635415 5.012948 13 H 5.308194 3.962453 3.469131 4.571581 4.305882 14 H 4.574996 3.469035 3.959196 5.301825 2.491765 15 O 3.258282 3.379442 3.194870 2.832356 4.997948 16 O 3.423795 3.469362 4.095503 4.564720 3.818421 17 S 2.793606 3.095235 3.511861 3.611566 4.160833 18 H 2.701479 2.774316 2.145703 1.081930 4.926452 19 H 1.080110 2.137412 3.486169 4.021038 2.437065 6 7 8 9 10 6 H 0.000000 7 C 3.453701 0.000000 8 C 4.222617 2.832551 0.000000 9 H 3.727399 4.661751 2.700057 0.000000 10 C 4.922361 2.439550 1.346983 4.041948 0.000000 11 C 4.601636 1.347250 2.436307 4.873842 1.457618 12 H 4.925835 3.922960 1.090508 2.434104 2.130512 13 H 6.005497 3.394770 2.134215 4.762423 1.088521 14 H 5.561462 2.133634 3.392692 5.933184 2.183819 15 O 3.009641 4.471894 4.224237 3.369002 5.064959 16 O 3.869513 3.735445 4.816218 5.337394 4.975882 17 S 2.874446 3.903173 4.544460 4.388270 5.063102 18 H 2.089954 4.221494 3.453506 1.800494 4.602351 19 H 1.801792 2.700386 4.663222 5.101916 4.878187 11 12 13 14 15 11 C 0.000000 12 H 3.440777 0.000000 13 H 2.184008 2.494426 0.000000 14 H 1.089504 4.305685 2.458484 0.000000 15 O 5.171346 4.601006 5.966944 6.119564 0.000000 16 O 4.470742 5.563699 5.814645 5.075681 2.625437 17 S 4.777977 5.187034 6.007739 5.600567 1.411803 18 H 4.919088 3.717255 5.561812 6.002973 2.561665 19 H 4.042833 5.612828 5.936572 4.762999 3.979028 16 17 18 19 16 O 0.000000 17 S 1.409183 0.000000 18 H 4.536642 3.358162 0.000000 19 H 3.554205 3.184858 3.725455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101755 0.7235253 0.6271590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353942619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 -0.000015 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610833376E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265963 0.000292595 0.000199415 2 6 0.000193653 0.000158861 0.000072668 3 6 0.000373540 0.000142468 0.000142572 4 6 0.000481561 0.000228226 0.000156603 5 1 -0.000020340 0.000012328 -0.000021164 6 1 0.000033638 0.000030183 0.000020884 7 6 -0.000057583 0.000050559 -0.000098501 8 6 0.000450964 0.000034621 0.000226494 9 1 0.000054599 0.000013041 0.000026311 10 6 0.000223415 -0.000054544 0.000098783 11 6 -0.000039931 -0.000052474 -0.000118473 12 1 0.000054437 -0.000007010 0.000036776 13 1 0.000020964 -0.000012182 0.000012843 14 1 -0.000024927 -0.000003195 -0.000020327 15 8 -0.001088187 -0.000288119 -0.000062103 16 8 -0.000151596 -0.000108535 -0.000279481 17 16 -0.000823782 -0.000491870 -0.000418437 18 1 0.000038948 0.000026239 0.000006648 19 1 0.000014665 0.000028810 0.000018487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088187 RMS 0.000251380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008567458 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.57973 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433875 -0.501270 1.789309 2 6 0 0.612754 -0.270259 0.973865 3 6 0 0.945607 1.082926 0.456752 4 6 0 0.201128 2.168272 0.730928 5 1 0 1.206209 -2.375172 0.910367 6 1 0 -1.067276 0.277749 2.188716 7 6 0 1.473139 -1.384417 0.542189 8 6 0 2.128234 1.201059 -0.411661 9 1 0 0.422036 3.153023 0.343689 10 6 0 2.874423 0.133609 -0.755237 11 6 0 2.535319 -1.196600 -0.264947 12 1 0 2.366163 2.202520 -0.771735 13 1 0 3.744030 0.221665 -1.404034 14 1 0 3.171578 -2.022859 -0.580330 15 8 0 -2.123638 1.068131 -0.529313 16 8 0 -1.830154 -1.452093 -1.205962 17 16 0 -2.168540 -0.337756 -0.412932 18 1 0 -0.696453 2.148648 1.334682 19 1 0 -0.680013 -1.481839 2.169354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.487641 1.486373 0.000000 4 C 2.941063 2.484931 1.344395 0.000000 5 H 2.640819 2.187894 3.497445 4.656744 0.000000 6 H 1.080552 2.144452 2.774835 2.703345 3.720336 7 C 2.443760 1.472398 2.524553 3.778257 1.090139 8 C 3.782406 2.526092 1.471972 2.440235 3.922667 9 H 4.021972 3.486023 2.138274 1.080967 5.612218 10 C 4.221685 2.875422 2.467883 3.673560 3.442551 11 C 3.676897 2.467595 2.871284 4.214567 2.130007 12 H 4.659360 3.498027 2.186470 2.635630 5.013005 13 H 5.308010 3.962485 3.469217 4.571596 4.305874 14 H 4.574901 3.469108 3.959341 5.301749 2.491782 15 O 3.270218 3.396862 3.223788 2.864097 5.001689 16 O 3.438795 3.480830 4.110449 4.580905 3.814503 17 S 2.808142 3.108594 3.531656 3.633719 4.158259 18 H 2.701425 2.774044 2.145434 1.081922 4.925963 19 H 1.080063 2.137374 3.486211 4.021044 2.437401 6 7 8 9 10 6 H 0.000000 7 C 3.453629 0.000000 8 C 4.222055 2.832607 0.000000 9 H 3.726846 4.661822 2.700339 0.000000 10 C 4.921852 2.439531 1.346956 4.042116 0.000000 11 C 4.601398 1.347209 2.436393 4.873975 1.457680 12 H 4.925192 3.923009 1.090498 2.434596 2.130491 13 H 6.004970 3.394735 2.134201 4.762672 1.088535 14 H 5.561321 2.133624 3.392737 5.933258 2.183861 15 O 3.021306 4.483292 4.255576 3.404315 5.089694 16 O 3.885637 3.737962 4.831042 5.355453 4.985043 17 S 2.891401 3.907631 4.564013 4.412380 5.076498 18 H 2.089772 4.221104 3.453476 1.800515 4.602097 19 H 1.801804 2.700596 4.663243 5.101913 4.878209 11 12 13 14 15 11 C 0.000000 12 H 3.440852 0.000000 13 H 2.184028 2.494415 0.000000 14 H 1.089493 4.305712 2.458471 0.000000 15 O 5.186981 4.637232 5.992593 6.131569 0.000000 16 O 4.473047 5.581561 5.823421 5.072920 2.625931 17 S 4.783911 5.210112 6.021107 5.602183 1.411410 18 H 4.918724 3.717460 5.561629 6.002533 2.584347 19 H 4.042963 5.612815 5.936597 4.763215 3.983617 16 17 18 19 16 O 0.000000 17 S 1.408953 0.000000 18 H 4.550328 3.376892 0.000000 19 H 3.566015 3.192623 3.725236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070760 0.7192672 0.6235946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4915288209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 -0.000010 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120825889119E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233532 0.000267972 0.000162553 2 6 0.000171619 0.000145152 0.000053434 3 6 0.000341984 0.000129926 0.000121064 4 6 0.000434413 0.000206670 0.000122106 5 1 -0.000019625 0.000013102 -0.000021639 6 1 0.000030959 0.000027248 0.000018051 7 6 -0.000059773 0.000047630 -0.000100794 8 6 0.000422503 0.000030824 0.000212804 9 1 0.000049160 0.000011211 0.000021915 10 6 0.000218825 -0.000050265 0.000106548 11 6 -0.000030805 -0.000043671 -0.000103430 12 1 0.000050533 -0.000008080 0.000035039 13 1 0.000020892 -0.000011450 0.000014578 14 1 -0.000022293 -0.000001785 -0.000017705 15 8 -0.000993557 -0.000275384 -0.000032596 16 8 -0.000140601 -0.000087029 -0.000258350 17 16 -0.000755085 -0.000452691 -0.000351586 18 1 0.000035319 0.000024051 0.000003551 19 1 0.000011998 0.000026568 0.000014460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993557 RMS 0.000228967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009515512 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.84544 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427728 -0.494067 1.793614 2 6 0 0.617077 -0.266237 0.975244 3 6 0 0.954597 1.086611 0.459918 4 6 0 0.212858 2.173726 0.734000 5 1 0 1.199554 -2.373999 0.903815 6 1 0 -1.058425 0.286890 2.193473 7 6 0 1.471606 -1.383297 0.539236 8 6 0 2.139562 1.202181 -0.405799 9 1 0 0.438107 3.158602 0.349691 10 6 0 2.880818 0.132301 -0.752395 11 6 0 2.534478 -1.198096 -0.267532 12 1 0 2.383145 2.203812 -0.761562 13 1 0 3.751812 0.218434 -1.399610 14 1 0 3.166128 -2.026515 -0.586456 15 8 0 -2.143642 1.063402 -0.529750 16 8 0 -1.832984 -1.453906 -1.211265 17 16 0 -2.176189 -0.342707 -0.416272 18 1 0 -0.686597 2.155533 1.334993 19 1 0 -0.676532 -1.473880 2.173745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346571 0.000000 3 C 2.487591 1.486499 0.000000 4 C 2.941131 2.484957 1.344291 0.000000 5 H 2.640821 2.187931 3.497552 4.656631 0.000000 6 H 1.080536 2.144141 2.774351 2.703030 3.720486 7 C 2.443699 1.472463 2.524685 3.778200 1.090147 8 C 3.782281 2.526161 1.472062 2.440334 3.922724 9 H 4.022011 3.486097 2.138237 1.080930 5.612177 10 C 4.221489 2.875429 2.467942 3.673526 3.442560 11 C 3.676771 2.467647 2.871427 4.214519 2.129982 12 H 4.659235 3.498090 2.186527 2.635860 5.013055 13 H 5.307814 3.962499 3.469292 4.571614 4.305868 14 H 4.574815 3.469171 3.959460 5.301644 2.491800 15 O 3.281477 3.413872 3.252548 2.895337 5.004777 16 O 3.453308 3.492016 4.125250 4.596655 3.810042 17 S 2.821989 3.121618 3.551405 3.655558 4.155047 18 H 2.701430 2.773798 2.145197 1.081917 4.925458 19 H 1.080018 2.137342 3.486244 4.021059 2.437752 6 7 8 9 10 6 H 0.000000 7 C 3.453561 0.000000 8 C 4.221504 2.832658 0.000000 9 H 3.726375 4.661855 2.700611 0.000000 10 C 4.921348 2.439514 1.346934 4.042267 0.000000 11 C 4.601161 1.347172 2.436473 4.874069 1.457737 12 H 4.924553 3.923051 1.090488 2.435093 2.130474 13 H 6.004441 3.394703 2.134190 4.762907 1.088548 14 H 5.561177 2.133616 3.392779 5.933288 2.183901 15 O 3.032592 4.494340 4.287244 3.439289 5.114853 16 O 3.901609 3.740261 4.846101 5.373050 4.994652 17 S 2.908016 3.911806 4.583939 4.436260 5.090376 18 H 2.089754 4.220710 3.453464 1.800536 4.601859 19 H 1.801816 2.700800 4.663232 5.101910 4.878202 11 12 13 14 15 11 C 0.000000 12 H 3.440922 0.000000 13 H 2.184046 2.494410 0.000000 14 H 1.089482 4.305739 2.458463 0.000000 15 O 5.202686 4.673978 6.018888 6.143652 0.000000 16 O 4.475578 5.599721 5.832850 5.070442 2.626369 17 S 4.790010 5.233689 6.035149 5.603973 1.411056 18 H 4.918357 3.717686 5.561464 6.002081 2.606338 19 H 4.043078 5.612759 5.936584 4.763418 3.987367 16 17 18 19 16 O 0.000000 17 S 1.408747 0.000000 18 H 4.563517 3.395146 0.000000 19 H 3.577159 3.199486 3.725083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044112 0.7150399 0.6200029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1556285302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121933762858E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205304 0.000244832 0.000131236 2 6 0.000152142 0.000132211 0.000037107 3 6 0.000312721 0.000118129 0.000101900 4 6 0.000390208 0.000186436 0.000091030 5 1 -0.000018678 0.000013927 -0.000021939 6 1 0.000028508 0.000024439 0.000015470 7 6 -0.000060293 0.000044837 -0.000101899 8 6 0.000395414 0.000027446 0.000200525 9 1 0.000044086 0.000009512 0.000018064 10 6 0.000213259 -0.000046604 0.000112457 11 6 -0.000022651 -0.000035632 -0.000090248 12 1 0.000046776 -0.000009125 0.000033543 13 1 0.000020522 -0.000010829 0.000016046 14 1 -0.000019875 -0.000000504 -0.000015435 15 8 -0.000905379 -0.000262313 -0.000006734 16 8 -0.000131078 -0.000068135 -0.000237868 17 16 -0.000692678 -0.000415043 -0.000294839 18 1 0.000031889 0.000021902 0.000000489 19 1 0.000009802 0.000024513 0.000011095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905379 RMS 0.000208607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010655093 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421814 -0.486866 1.797434 2 6 0 0.621278 -0.262207 0.976280 3 6 0 0.963592 1.090273 0.462839 4 6 0 0.224379 2.179115 0.736439 5 1 0 1.192503 -2.372791 0.896686 6 1 0 -1.049606 0.296049 2.198004 7 6 0 1.469917 -1.382149 0.535988 8 6 0 2.151195 1.203291 -0.399735 9 1 0 0.453963 3.164049 0.354952 10 6 0 2.887642 0.131026 -0.749122 11 6 0 2.533797 -1.199529 -0.269987 12 1 0 2.400578 2.205063 -0.751025 13 1 0 3.760292 0.215248 -1.394376 14 1 0 3.160881 -2.030074 -0.592340 15 8 0 -2.163620 1.058554 -0.529668 16 8 0 -1.835874 -1.455512 -1.216635 17 16 0 -2.183889 -0.347714 -0.419322 18 1 0 -0.677065 2.162401 1.334482 19 1 0 -0.673421 -1.465952 2.177475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346405 0.000000 3 C 2.487541 1.486608 0.000000 4 C 2.941212 2.484976 1.344198 0.000000 5 H 2.640848 2.187967 3.497634 4.656478 0.000000 6 H 1.080525 2.143854 2.773906 2.702803 3.720643 7 C 2.443650 1.472520 2.524794 3.778114 1.090154 8 C 3.782137 2.526212 1.472144 2.440439 3.922775 9 H 4.022054 3.486155 2.138202 1.080896 5.612087 10 C 4.221283 2.875422 2.467989 3.673490 3.442569 11 C 3.676649 2.467688 2.871545 4.214444 2.129962 12 H 4.659079 3.498130 2.186584 2.636107 5.013097 13 H 5.307601 3.962497 3.469358 4.571633 4.305863 14 H 4.574736 3.469222 3.959551 5.301506 2.491820 15 O 3.292054 3.430444 3.281087 2.925956 5.007213 16 O 3.467341 3.502920 4.139887 4.611903 3.805075 17 S 2.835186 3.134322 3.571086 3.677010 4.151245 18 H 2.701499 2.773577 2.144989 1.081914 4.924929 19 H 1.079976 2.137315 3.486270 4.021087 2.438124 6 7 8 9 10 6 H 0.000000 7 C 3.453497 0.000000 8 C 4.220955 2.832705 0.000000 9 H 3.725988 4.661851 2.700874 0.000000 10 C 4.920843 2.439497 1.346914 4.042401 0.000000 11 C 4.600924 1.347139 2.436548 4.874123 1.457791 12 H 4.923908 3.923087 1.090478 2.435601 2.130461 13 H 6.003902 3.394672 2.134182 4.763128 1.088561 14 H 5.561030 2.133609 3.392818 5.933269 2.183939 15 O 3.043458 4.505024 4.319197 3.473816 5.140400 16 O 3.917389 3.742369 4.861407 5.390138 5.004724 17 S 2.924281 3.915734 4.604233 4.459848 5.104741 18 H 2.089911 4.220304 3.453470 1.800556 4.601633 19 H 1.801828 2.701000 4.663189 5.101911 4.878163 11 12 13 14 15 11 C 0.000000 12 H 3.440987 0.000000 13 H 2.184064 2.494411 0.000000 14 H 1.089472 4.305766 2.458460 0.000000 15 O 5.218438 4.711197 6.045793 6.155798 0.000000 16 O 4.478358 5.618196 5.842953 5.068276 2.626760 17 S 4.796295 5.257759 6.049871 5.605964 1.410737 18 H 4.917981 3.717936 5.561314 6.001610 2.627428 19 H 4.043179 5.612658 5.936528 4.763610 3.990294 16 17 18 19 16 O 0.000000 17 S 1.408559 0.000000 18 H 4.576061 3.412774 0.000000 19 H 3.587672 3.205515 3.724997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021872 0.7108435 0.6163888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8279592326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 0.000001 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122944018312E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180808 0.000223082 0.000104745 2 6 0.000134943 0.000119984 0.000023286 3 6 0.000285579 0.000107064 0.000084739 4 6 0.000348648 0.000167374 0.000062799 5 1 -0.000017545 0.000014789 -0.000022111 6 1 0.000026274 0.000021768 0.000013144 7 6 -0.000059419 0.000042140 -0.000102092 8 6 0.000369650 0.000024456 0.000189577 9 1 0.000039330 0.000007944 0.000014657 10 6 0.000206998 -0.000043461 0.000116921 11 6 -0.000015361 -0.000028270 -0.000078676 12 1 0.000043152 -0.000010174 0.000032270 13 1 0.000019894 -0.000010313 0.000017314 14 1 -0.000017650 0.000000669 -0.000013467 15 8 -0.000823156 -0.000248965 0.000015896 16 8 -0.000122876 -0.000051403 -0.000218256 17 16 -0.000635970 -0.000379102 -0.000246498 18 1 0.000028689 0.000019798 -0.000002545 19 1 0.000008011 0.000022622 0.000008297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823156 RMS 0.000190074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012017976 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37685 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416112 -0.479689 1.800789 2 6 0 0.625360 -0.258182 0.976975 3 6 0 0.972573 1.093900 0.465502 4 6 0 0.235632 2.184409 0.738182 5 1 0 1.185089 -2.371549 0.888981 6 1 0 -1.040824 0.305195 2.202298 7 6 0 1.468094 -1.380973 0.532445 8 6 0 2.163134 1.204391 -0.393444 9 1 0 0.469538 3.169344 0.359422 10 6 0 2.894899 0.129786 -0.745406 11 6 0 2.533289 -1.200898 -0.272313 12 1 0 2.418463 2.206275 -0.740077 13 1 0 3.769479 0.212115 -1.388308 14 1 0 3.155858 -2.033527 -0.597994 15 8 0 -2.183523 1.053606 -0.529040 16 8 0 -1.838840 -1.456902 -1.222060 17 16 0 -2.191647 -0.352758 -0.422091 18 1 0 -0.667965 2.169198 1.333008 19 1 0 -0.670638 -1.458073 2.180583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346253 0.000000 3 C 2.487493 1.486704 0.000000 4 C 2.941313 2.484987 1.344115 0.000000 5 H 2.640904 2.188003 3.497690 4.656282 0.000000 6 H 1.080517 2.143590 2.773497 2.702669 3.720812 7 C 2.443612 1.472572 2.524881 3.777994 1.090160 8 C 3.781970 2.526246 1.472220 2.440548 3.922822 9 H 4.022109 3.486200 2.138168 1.080864 5.611946 10 C 4.221062 2.875400 2.468026 3.673447 3.442578 11 C 3.676529 2.467718 2.871638 4.214337 2.129946 12 H 4.658886 3.498147 2.186640 2.636375 5.013134 13 H 5.307363 3.962478 3.469415 4.571649 4.305860 14 H 4.574663 3.469264 3.959615 5.301327 2.491843 15 O 3.301944 3.446548 3.309332 2.955821 5.008993 16 O 3.480907 3.513540 4.154335 4.626568 3.799634 17 S 2.847776 3.146722 3.590673 3.697991 4.146900 18 H 2.701639 2.773377 2.144807 1.081913 4.924363 19 H 1.079936 2.137292 3.486289 4.021134 2.438524 6 7 8 9 10 6 H 0.000000 7 C 3.453439 0.000000 8 C 4.220400 2.832748 0.000000 9 H 3.725686 4.661806 2.701132 0.000000 10 C 4.920329 2.439482 1.346898 4.042516 0.000000 11 C 4.600685 1.347110 2.436617 4.874134 1.457841 12 H 4.923244 3.923120 1.090467 2.436125 2.130453 13 H 6.003343 3.394643 2.134176 4.763336 1.088573 14 H 5.560880 2.133604 3.392853 5.933197 2.183976 15 O 3.053864 4.515333 4.351385 3.507769 5.166298 16 O 3.932943 3.744311 4.876975 5.406649 5.015284 17 S 2.940189 3.919448 4.624895 4.483065 5.119603 18 H 2.090262 4.219877 3.453492 1.800576 4.601414 19 H 1.801838 2.701199 4.663109 5.101922 4.878090 11 12 13 14 15 11 C 0.000000 12 H 3.441049 0.000000 13 H 2.184082 2.494419 0.000000 14 H 1.089463 4.305794 2.458462 0.000000 15 O 5.234216 4.748838 6.073276 6.167993 0.000000 16 O 4.481414 5.637003 5.853760 5.066455 2.627115 17 S 4.802791 5.282318 6.065285 5.608185 1.410448 18 H 4.917584 3.718210 5.561173 6.001107 2.647392 19 H 4.043265 5.612507 5.936425 4.763791 3.992418 16 17 18 19 16 O 0.000000 17 S 1.408388 0.000000 18 H 4.587802 3.429613 0.000000 19 H 3.597593 3.210779 3.724981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004134 0.7066781 0.6127569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088194633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865291990E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159621 0.000202657 0.000082415 2 6 0.000119765 0.000108427 0.000011623 3 6 0.000260372 0.000096746 0.000069269 4 6 0.000309539 0.000149339 0.000036952 5 1 -0.000016263 0.000015685 -0.000022199 6 1 0.000024245 0.000019237 0.000011066 7 6 -0.000057413 0.000039500 -0.000101650 8 6 0.000345149 0.000021843 0.000179869 9 1 0.000034858 0.000006501 0.000011612 10 6 0.000200316 -0.000040790 0.000120295 11 6 -0.000008802 -0.000021491 -0.000068463 12 1 0.000039645 -0.000011240 0.000031212 13 1 0.000019049 -0.000009892 0.000018452 14 1 -0.000015605 0.000001740 -0.000011768 15 8 -0.000746541 -0.000235389 0.000035685 16 8 -0.000115870 -0.000036461 -0.000199651 17 16 -0.000584414 -0.000345029 -0.000205163 18 1 0.000025776 0.000017749 -0.000005547 19 1 0.000006573 0.000020868 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746541 RMS 0.000173195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013638555 at pt 191 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.64255 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410603 -0.472561 1.803695 2 6 0 0.629327 -0.254179 0.977329 3 6 0 0.981516 1.097477 0.467890 4 6 0 0.246547 2.189577 0.739154 5 1 0 1.177347 -2.370273 0.880691 6 1 0 -1.032079 0.314293 2.206351 7 6 0 1.466156 -1.379776 0.528605 8 6 0 2.175378 1.205479 -0.386902 9 1 0 0.484755 3.174459 0.363034 10 6 0 2.902601 0.128588 -0.741226 11 6 0 2.532975 -1.202199 -0.274514 12 1 0 2.436798 2.207454 -0.728665 13 1 0 3.779388 0.209047 -1.381371 14 1 0 3.151085 -2.036863 -0.603428 15 8 0 -2.203302 1.048576 -0.527832 16 8 0 -1.841901 -1.458066 -1.227529 17 16 0 -2.199471 -0.357820 -0.424586 18 1 0 -0.659414 2.175863 1.330415 19 1 0 -0.668138 -1.450264 2.183105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.487446 1.486788 0.000000 4 C 2.941440 2.484992 1.344041 0.000000 5 H 2.640991 2.188041 3.497720 4.656034 0.000000 6 H 1.080511 2.143345 2.773119 2.702636 3.720999 7 C 2.443587 1.472619 2.524944 3.777838 1.090165 8 C 3.781776 2.526262 1.472291 2.440663 3.922864 9 H 4.022179 3.486232 2.138135 1.080834 5.611748 10 C 4.220821 2.875364 2.468051 3.673394 3.442590 11 C 3.676408 2.467737 2.871706 4.214192 2.129935 12 H 4.658650 3.498142 2.186696 2.636667 5.013165 13 H 5.307095 3.962440 3.469462 4.571662 4.305861 14 H 4.574594 3.469297 3.959652 5.301100 2.491870 15 O 3.311140 3.462148 3.337203 2.984778 5.010116 16 O 3.494017 3.523878 4.168565 4.640556 3.793754 17 S 2.859799 3.158829 3.610136 3.718403 4.142054 18 H 2.701860 2.773198 2.144649 1.081916 4.923748 19 H 1.079898 2.137272 3.486302 4.021204 2.438958 6 7 8 9 10 6 H 0.000000 7 C 3.453387 0.000000 8 C 4.219829 2.832789 0.000000 9 H 3.725474 4.661719 2.701387 0.000000 10 C 4.919798 2.439469 1.346883 4.042611 0.000000 11 C 4.600440 1.347084 2.436683 4.874096 1.457888 12 H 4.922549 3.923148 1.090456 2.436674 2.130449 13 H 6.002753 3.394615 2.134173 4.763531 1.088584 14 H 5.560725 2.133600 3.392885 5.933064 2.184012 15 O 3.063772 4.525249 4.383756 3.540999 5.192510 16 O 3.948241 3.746115 4.892817 5.422501 5.026357 17 S 2.955735 3.922982 4.645925 4.505819 5.134977 18 H 2.090834 4.219421 3.453530 1.800595 4.601194 19 H 1.801848 2.701398 4.662992 5.101949 4.877978 11 12 13 14 15 11 C 0.000000 12 H 3.441110 0.000000 13 H 2.184101 2.494434 0.000000 14 H 1.089453 4.305823 2.458469 0.000000 15 O 5.249998 4.786843 6.101305 6.180220 0.000000 16 O 4.484780 5.656163 5.865307 5.065020 2.627441 17 S 4.809526 5.307361 6.081409 5.610670 1.410186 18 H 4.917159 3.718513 5.561035 6.000560 2.665980 19 H 4.043334 5.612302 5.936269 4.763962 3.993759 16 17 18 19 16 O 0.000000 17 S 1.408232 0.000000 18 H 4.598565 3.445483 0.000000 19 H 3.606967 3.215349 3.725044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991025 0.7025439 0.6091125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1985772945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 0.000012 0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124705540057E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141378 0.000183498 0.000063682 2 6 0.000106345 0.000097488 0.000001762 3 6 0.000236959 0.000087249 0.000055225 4 6 0.000272772 0.000132196 0.000013132 5 1 -0.000014864 0.000016618 -0.000022243 6 1 0.000022415 0.000016857 0.000009223 7 6 -0.000054489 0.000036883 -0.000100813 8 6 0.000321846 0.000019611 0.000171343 9 1 0.000030645 0.000005179 0.000008869 10 6 0.000193446 -0.000038568 0.000122876 11 6 -0.000002860 -0.000015217 -0.000059387 12 1 0.000036237 -0.000012335 0.000030359 13 1 0.000018010 -0.000009564 0.000019525 14 1 -0.000013704 0.000002722 -0.000010289 15 8 -0.000675299 -0.000221646 0.000052979 16 8 -0.000109951 -0.000023021 -0.000182144 17 16 -0.000537524 -0.000312933 -0.000169664 18 1 0.000023206 0.000015751 -0.000008540 19 1 0.000005435 0.000019232 0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675299 RMS 0.000157840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015567212 at pt 191 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90825 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405263 -0.465510 1.806171 2 6 0 0.633181 -0.250216 0.977337 3 6 0 0.990392 1.100986 0.469984 4 6 0 0.257044 2.194581 0.739270 5 1 0 1.169310 -2.368970 0.871801 6 1 0 -1.023370 0.323305 2.210165 7 6 0 1.464127 -1.378563 0.524462 8 6 0 2.187923 1.206556 -0.380081 9 1 0 0.499521 3.179364 0.365708 10 6 0 2.910759 0.127439 -0.736557 11 6 0 2.532875 -1.203427 -0.276586 12 1 0 2.455578 2.208601 -0.716736 13 1 0 3.790041 0.206060 -1.373516 14 1 0 3.146597 -2.040067 -0.608650 15 8 0 -2.222899 1.043490 -0.526012 16 8 0 -1.845078 -1.458988 -1.233034 17 16 0 -2.207364 -0.362878 -0.426808 18 1 0 -0.651539 2.182330 1.326539 19 1 0 -0.665874 -1.442552 2.185081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345988 0.000000 3 C 2.487400 1.486860 0.000000 4 C 2.941600 2.484992 1.343973 0.000000 5 H 2.641115 2.188079 3.497723 4.655727 0.000000 6 H 1.080507 2.143117 2.772770 2.702714 3.721210 7 C 2.443576 1.472662 2.524986 3.777637 1.090169 8 C 3.781550 2.526260 1.472357 2.440785 3.922903 9 H 4.022273 3.486255 2.138103 1.080806 5.611485 10 C 4.220552 2.875311 2.468065 3.673329 3.442604 11 C 3.676283 2.467746 2.871748 4.214003 2.129928 12 H 4.658363 3.498113 2.186753 2.636987 5.013192 13 H 5.306788 3.962381 3.469499 4.571668 4.305864 14 H 4.574528 3.469320 3.959657 5.300816 2.491903 15 O 3.319632 3.477202 3.364603 3.012651 5.010574 16 O 3.506684 3.533928 4.182538 4.653759 3.787470 17 S 2.871288 3.170649 3.629432 3.738133 4.136752 18 H 2.702176 2.773036 2.144511 1.081923 4.923069 19 H 1.079861 2.137254 3.486310 4.021303 2.439437 6 7 8 9 10 6 H 0.000000 7 C 3.453344 0.000000 8 C 4.219231 2.832829 0.000000 9 H 3.725358 4.661583 2.701642 0.000000 10 C 4.919238 2.439458 1.346871 4.042685 0.000000 11 C 4.600186 1.347061 2.436744 4.874004 1.457934 12 H 4.921806 3.923174 1.090445 2.437257 2.130450 13 H 6.002120 3.394588 2.134172 4.763713 1.088594 14 H 5.560564 2.133598 3.392914 5.932861 2.184047 15 O 3.073142 4.534754 4.416247 3.573331 5.218997 16 O 3.963255 3.747812 4.908946 5.437594 5.037979 17 S 2.970912 3.926369 4.667317 4.528000 5.150877 18 H 2.091657 4.218925 3.453582 1.800614 4.600968 19 H 1.801855 2.701602 4.662830 5.101997 4.877822 11 12 13 14 15 11 C 0.000000 12 H 3.441169 0.000000 13 H 2.184119 2.494458 0.000000 14 H 1.089445 4.305853 2.458481 0.000000 15 O 5.265761 4.825143 6.129846 6.192467 0.000000 16 O 4.488494 5.675687 5.877644 5.064023 2.627742 17 S 4.816529 5.332878 6.098263 5.613460 1.409948 18 H 4.916691 3.718849 5.560897 5.999953 2.682923 19 H 4.043387 5.612034 5.936052 4.764126 3.994340 16 17 18 19 16 O 0.000000 17 S 1.408087 0.000000 18 H 4.608162 3.460188 0.000000 19 H 3.615840 3.219293 3.725194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982714 0.6984420 0.6054618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8977068346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 0.000018 0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472241309E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125736 0.000165565 0.000048025 2 6 0.000094494 0.000087154 -0.000006582 3 6 0.000215207 0.000078658 0.000042401 4 6 0.000238288 0.000115789 -0.000008956 5 1 -0.000013374 0.000017590 -0.000022282 6 1 0.000020768 0.000014625 0.000007595 7 6 -0.000050824 0.000034281 -0.000099782 8 6 0.000299648 0.000017758 0.000163928 9 1 0.000026682 0.000003977 0.000006378 10 6 0.000186619 -0.000036773 0.000124940 11 6 0.000002560 -0.000009388 -0.000051249 12 1 0.000032915 -0.000013464 0.000029704 13 1 0.000016791 -0.000009324 0.000020585 14 1 -0.000011930 0.000003611 -0.000009008 15 8 -0.000609258 -0.000207796 0.000068096 16 8 -0.000105014 -0.000010867 -0.000165803 17 16 -0.000494907 -0.000282891 -0.000139029 18 1 0.000021048 0.000013802 -0.000011542 19 1 0.000004552 0.000017692 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609258 RMS 0.000143914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017864747 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.17394 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400071 -0.458572 1.808233 2 6 0 0.636925 -0.246318 0.976995 3 6 0 0.999166 1.104406 0.471756 4 6 0 0.267034 2.199378 0.738431 5 1 0 1.161013 -2.367648 0.862292 6 1 0 -1.014693 0.332184 2.213740 7 6 0 1.462029 -1.377341 0.520009 8 6 0 2.200761 1.207621 -0.372954 9 1 0 0.513730 3.184020 0.367344 10 6 0 2.919387 0.126348 -0.731366 11 6 0 2.533016 -1.204576 -0.278525 12 1 0 2.474787 2.209721 -0.704237 13 1 0 3.801465 0.203173 -1.364685 14 1 0 3.142434 -2.043124 -0.613660 15 8 0 -2.242248 1.038377 -0.523540 16 8 0 -1.848392 -1.459649 -1.238564 17 16 0 -2.215328 -0.367908 -0.428755 18 1 0 -0.644472 2.188527 1.321201 19 1 0 -0.663796 -1.434970 2.186546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345871 0.000000 3 C 2.487355 1.486923 0.000000 4 C 2.941803 2.484987 1.343911 0.000000 5 H 2.641280 2.188120 3.497696 4.655349 0.000000 6 H 1.080505 2.142905 2.772447 2.702920 3.721452 7 C 2.443578 1.472701 2.525003 3.777386 1.090172 8 C 3.781283 2.526240 1.472420 2.440914 3.922940 9 H 4.022396 3.486269 2.138070 1.080779 5.611147 10 C 4.220248 2.875241 2.468066 3.673246 3.442621 11 C 3.676150 2.467742 2.871762 4.213760 2.129928 12 H 4.658015 3.498058 2.186811 2.637342 5.013215 13 H 5.306431 3.962300 3.469526 4.571666 4.305872 14 H 4.574463 3.469334 3.959631 5.300463 2.491943 15 O 3.327406 3.491659 3.391421 3.039242 5.010361 16 O 3.518915 3.543681 4.196208 4.666050 3.780817 17 S 2.882272 3.182179 3.648507 3.757048 4.131035 18 H 2.702603 2.772891 2.144393 1.081935 4.922308 19 H 1.079827 2.137237 3.486313 4.021439 2.439973 6 7 8 9 10 6 H 0.000000 7 C 3.453310 0.000000 8 C 4.218592 2.832868 0.000000 9 H 3.725348 4.661394 2.701901 0.000000 10 C 4.918638 2.439449 1.346861 4.042736 0.000000 11 C 4.599919 1.347040 2.436802 4.873852 1.457980 12 H 4.920997 3.923197 1.090433 2.437887 2.130458 13 H 6.001428 3.394563 2.134173 4.763882 1.088603 14 H 5.560394 2.133597 3.392938 5.932579 2.184082 15 O 3.081931 4.543826 4.448781 3.604563 5.245709 16 O 3.977955 3.749432 4.925368 5.451810 5.050183 17 S 2.985705 3.929640 4.689057 4.549476 5.167317 18 H 2.092773 4.218374 3.453649 1.800634 4.600729 19 H 1.801861 2.701814 4.662619 5.102072 4.877614 11 12 13 14 15 11 C 0.000000 12 H 3.441227 0.000000 13 H 2.184139 2.494493 0.000000 14 H 1.089436 4.305885 2.458498 0.000000 15 O 5.281478 4.863653 6.158859 6.204722 0.000000 16 O 4.492602 5.695583 5.890820 5.063526 2.628025 17 S 4.823832 5.358848 6.115873 5.616597 1.409733 18 H 4.916167 3.719225 5.560752 5.999269 2.697926 19 H 4.043422 5.611694 5.935765 4.764283 3.994186 16 17 18 19 16 O 0.000000 17 S 1.407953 0.000000 18 H 4.616385 3.473514 0.000000 19 H 3.624259 3.222681 3.725443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979410 0.6943751 0.6018123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6068266386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 0.000025 0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172553061E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112394 0.000148826 0.000034979 2 6 0.000084004 0.000077419 -0.000013654 3 6 0.000194995 0.000071113 0.000030613 4 6 0.000206091 0.000099948 -0.000029550 5 1 -0.000011804 0.000018605 -0.000022335 6 1 0.000019297 0.000012547 0.000006165 7 6 -0.000046534 0.000031663 -0.000098746 8 6 0.000278503 0.000016319 0.000157616 9 1 0.000022960 0.000002891 0.000004099 10 6 0.000180001 -0.000035401 0.000126677 11 6 0.000007521 -0.000003948 -0.000043874 12 1 0.000029659 -0.000014626 0.000029234 13 1 0.000015389 -0.000009178 0.000021685 14 1 -0.000010259 0.000004406 -0.000007889 15 8 -0.000548285 -0.000193935 0.000081330 16 8 -0.000100985 0.000000208 -0.000150632 17 16 -0.000456211 -0.000254974 -0.000112494 18 1 0.000019382 0.000011883 -0.000014585 19 1 0.000003882 0.000016233 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548285 RMS 0.000131353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020612189 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43962 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395006 -0.451786 1.809895 2 6 0 0.640555 -0.242512 0.976293 3 6 0 1.007796 1.107714 0.473175 4 6 0 0.276417 2.203922 0.736531 5 1 0 1.152500 -2.366319 0.852144 6 1 0 -1.006047 0.340879 2.217078 7 6 0 1.459889 -1.376124 0.515239 8 6 0 2.213877 1.208672 -0.365497 9 1 0 0.527259 3.188385 0.367834 10 6 0 2.928498 0.125325 -0.725617 11 6 0 2.533429 -1.205640 -0.280321 12 1 0 2.494398 2.210817 -0.691119 13 1 0 3.813682 0.200411 -1.354810 14 1 0 3.138648 -2.046014 -0.618451 15 8 0 -2.261270 1.033269 -0.520379 16 8 0 -1.851864 -1.460026 -1.244109 17 16 0 -2.223362 -0.372883 -0.430420 18 1 0 -0.638355 2.194374 1.314217 19 1 0 -0.661851 -1.427559 2.187537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345761 0.000000 3 C 2.487310 1.486978 0.000000 4 C 2.942057 2.484978 1.343853 0.000000 5 H 2.641495 2.188163 3.497636 4.654888 0.000000 6 H 1.080504 2.142706 2.772147 2.703268 3.721732 7 C 2.443597 1.472737 2.524996 3.777075 1.090174 8 C 3.780968 2.526198 1.472479 2.441052 3.922975 9 H 4.022556 3.486275 2.138038 1.080753 5.610723 10 C 4.219900 2.875150 2.468053 3.673142 3.442643 11 C 3.676007 2.467725 2.871745 4.213454 2.129933 12 H 4.657593 3.497973 2.186870 2.637739 5.013234 13 H 5.306013 3.962192 3.469543 4.571653 4.305884 14 H 4.574399 3.469337 3.959568 5.300027 2.491992 15 O 3.334443 3.505458 3.417526 3.064329 5.009476 16 O 3.530711 3.553123 4.209514 4.677289 3.773837 17 S 2.892770 3.193408 3.667292 3.774996 4.124948 18 H 2.703161 2.772763 2.144293 1.081952 4.921442 19 H 1.079793 2.137220 3.486311 4.021619 2.440577 6 7 8 9 10 6 H 0.000000 7 C 3.453287 0.000000 8 C 4.217899 2.832907 0.000000 9 H 3.725456 4.661144 2.702169 0.000000 10 C 4.917983 2.439444 1.346852 4.042761 0.000000 11 C 4.599632 1.347022 2.436857 4.873631 1.458025 12 H 4.920100 3.923219 1.090420 2.438577 2.130471 13 H 6.000659 3.394538 2.134176 4.764039 1.088611 14 H 5.560214 2.133597 3.392958 5.932204 2.184116 15 O 3.090091 4.552440 4.481261 3.634466 5.272588 16 O 3.992303 3.751007 4.942081 5.465008 5.063007 17 S 3.000093 3.932823 4.711117 4.570094 5.184304 18 H 2.094230 4.217753 3.453733 1.800654 4.600470 19 H 1.801865 2.702038 4.662350 5.102180 4.877348 11 12 13 14 15 11 C 0.000000 12 H 3.441286 0.000000 13 H 2.184160 2.494540 0.000000 14 H 1.089427 4.305920 2.458520 0.000000 15 O 5.297120 4.902260 6.188294 6.216970 0.000000 16 O 4.497154 5.715845 5.904890 5.063599 2.628292 17 S 4.831467 5.385232 6.134253 5.620130 1.409537 18 H 4.915573 3.719648 5.560596 5.998486 2.710676 19 H 4.043437 5.611269 5.935395 4.764435 3.993323 16 17 18 19 16 O 0.000000 17 S 1.407828 0.000000 18 H 4.623016 3.485228 0.000000 19 H 3.632269 3.225578 3.725807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981350 0.6903479 0.5981734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3267281274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813423900E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101071 0.000133250 0.000024130 2 6 0.000074714 0.000068299 -0.000019674 3 6 0.000176218 0.000064779 0.000019727 4 6 0.000176220 0.000084478 -0.000048845 5 1 -0.000010174 0.000019651 -0.000022424 6 1 0.000017986 0.000010628 0.000004909 7 6 -0.000041689 0.000029036 -0.000097836 8 6 0.000258329 0.000015302 0.000152388 9 1 0.000019484 0.000001918 0.000002001 10 6 0.000173735 -0.000034421 0.000128249 11 6 0.000012060 0.000001121 -0.000037111 12 1 0.000026453 -0.000015810 0.000028939 13 1 0.000013796 -0.000009120 0.000022866 14 1 -0.000008678 0.000005098 -0.000006917 15 8 -0.000492241 -0.000180170 0.000092968 16 8 -0.000097778 0.000010341 -0.000136645 17 16 -0.000421178 -0.000229193 -0.000089426 18 1 0.000018286 0.000009975 -0.000017705 19 1 0.000003385 0.000014838 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492241 RMS 0.000120110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023900980 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.70529 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390049 -0.445201 1.811169 2 6 0 0.644068 -0.238829 0.975223 3 6 0 1.016232 1.110882 0.474206 4 6 0 0.285085 2.208155 0.733459 5 1 0 1.143820 -2.364996 0.841339 6 1 0 -0.997436 0.349330 2.220180 7 6 0 1.457735 -1.374922 0.510146 8 6 0 2.227241 1.209709 -0.357689 9 1 0 0.539972 3.192410 0.367058 10 6 0 2.938098 0.124385 -0.719277 11 6 0 2.534147 -1.206610 -0.281962 12 1 0 2.514360 2.211891 -0.677340 13 1 0 3.826713 0.197801 -1.343827 14 1 0 3.135295 -2.048713 -0.623010 15 8 0 -2.279876 1.028208 -0.516492 16 8 0 -1.855517 -1.460095 -1.249653 17 16 0 -2.231455 -0.377771 -0.431793 18 1 0 -0.633327 2.199782 1.305402 19 1 0 -0.659987 -1.420366 2.188090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345658 0.000000 3 C 2.487266 1.487025 0.000000 4 C 2.942374 2.484965 1.343799 0.000000 5 H 2.641768 2.188209 3.497540 4.654328 0.000000 6 H 1.080503 2.142518 2.771866 2.703781 3.722061 7 C 2.443635 1.472772 2.524963 3.776694 1.090173 8 C 3.780593 2.526135 1.472536 2.441203 3.923007 9 H 4.022762 3.486274 2.138005 1.080729 5.610199 10 C 4.219497 2.875035 2.468025 3.673012 3.442670 11 C 3.675849 2.467694 2.871694 4.213073 2.129946 12 H 4.657082 3.497855 2.186932 2.638188 5.013249 13 H 5.305519 3.962053 3.469548 4.571626 4.305902 14 H 4.574335 3.469329 3.959464 5.299494 2.492053 15 O 3.340717 3.518529 3.442767 3.087666 5.007917 16 O 3.542067 3.562231 4.222387 4.687320 3.766579 17 S 2.902792 3.204314 3.685700 3.791807 4.118544 18 H 2.703872 2.772649 2.144210 1.081975 4.920447 19 H 1.079760 2.137203 3.486305 4.021850 2.441266 6 7 8 9 10 6 H 0.000000 7 C 3.453277 0.000000 8 C 4.217132 2.832948 0.000000 9 H 3.725693 4.660825 2.702451 0.000000 10 C 4.917258 2.439442 1.346844 4.042760 0.000000 11 C 4.599319 1.347006 2.436909 4.873330 1.458071 12 H 4.919092 3.923240 1.090405 2.439343 2.130491 13 H 5.999793 3.394514 2.134182 4.764187 1.088618 14 H 5.560018 2.133599 3.392974 5.931721 2.184150 15 O 3.097564 4.560566 4.513565 3.662783 5.299554 16 O 4.006253 3.752571 4.959069 5.477036 5.076477 17 S 3.014040 3.935948 4.733451 4.589680 5.201834 18 H 2.096084 4.217047 3.453834 1.800675 4.600182 19 H 1.801867 2.702278 4.662014 5.102329 4.877013 11 12 13 14 15 11 C 0.000000 12 H 3.441347 0.000000 13 H 2.184183 2.494601 0.000000 14 H 1.089417 4.305957 2.458548 0.000000 15 O 5.312649 4.940818 6.218078 6.229195 0.000000 16 O 4.502203 5.736449 5.919900 5.064322 2.628546 17 S 4.839461 5.411969 6.153412 5.624110 1.409360 18 H 4.914888 3.720128 5.560422 5.997583 2.720847 19 H 4.043431 5.610745 5.934928 4.764585 3.991782 16 17 18 19 16 O 0.000000 17 S 1.407710 0.000000 18 H 4.627824 3.495088 0.000000 19 H 3.639910 3.228049 3.726302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988787 0.6863677 0.5945572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0583974524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 0.000038 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401663750E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091487 0.000118813 0.000015105 2 6 0.000066521 0.000059796 -0.000024826 3 6 0.000158729 0.000059838 0.000009661 4 6 0.000148758 0.000069159 -0.000067022 5 1 -0.000008492 0.000020714 -0.000022557 6 1 0.000016811 0.000008875 0.000003803 7 6 -0.000036383 0.000026416 -0.000097153 8 6 0.000239062 0.000014717 0.000148232 9 1 0.000016258 0.000001043 0.000000053 10 6 0.000167905 -0.000033790 0.000129754 11 6 0.000016228 0.000005839 -0.000030815 12 1 0.000023305 -0.000016989 0.000028811 13 1 0.000012004 -0.000009141 0.000024156 14 1 -0.000007172 0.000005677 -0.000006067 15 8 -0.000440971 -0.000166551 0.000103270 16 8 -0.000095312 0.000019619 -0.000123869 17 16 -0.000389606 -0.000205584 -0.000069270 18 1 0.000017833 0.000008053 -0.000020932 19 1 0.000003034 0.000013496 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440971 RMS 0.000110152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027827563 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.97094 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385189 -0.438870 1.812067 2 6 0 0.647458 -0.235307 0.973775 3 6 0 1.024415 1.113880 0.474813 4 6 0 0.292925 2.212021 0.729106 5 1 0 1.135033 -2.363696 0.829874 6 1 0 -0.988871 0.357467 2.223041 7 6 0 1.455601 -1.373750 0.504732 8 6 0 2.240811 1.210730 -0.349520 9 1 0 0.551724 3.196043 0.364899 10 6 0 2.948184 0.123542 -0.712314 11 6 0 2.535204 -1.207479 -0.283432 12 1 0 2.534603 2.212949 -0.662874 13 1 0 3.840559 0.195375 -1.331675 14 1 0 3.132443 -2.051196 -0.627317 15 8 0 -2.297960 1.023239 -0.511846 16 8 0 -1.859368 -1.459829 -1.255180 17 16 0 -2.239592 -0.382535 -0.432864 18 1 0 -0.629527 2.204658 1.294584 19 1 0 -0.658153 -1.413448 2.188237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345560 0.000000 3 C 2.487220 1.487065 0.000000 4 C 2.942765 2.484949 1.343748 0.000000 5 H 2.642107 2.188259 3.497404 4.653653 0.000000 6 H 1.080502 2.142339 2.771603 2.704479 3.722447 7 C 2.443693 1.472804 2.524900 3.776231 1.090171 8 C 3.780147 2.526045 1.472590 2.441368 3.923038 9 H 4.023021 3.486267 2.137972 1.080705 5.609558 10 C 4.219026 2.874892 2.467980 3.672851 3.442703 11 C 3.675673 2.467645 2.871607 4.212604 2.129968 12 H 4.656465 3.497698 2.186996 2.638699 5.013260 13 H 5.304934 3.961878 3.469541 4.571585 4.305926 14 H 4.574267 3.469308 3.959315 5.298846 2.492129 15 O 3.346196 3.530792 3.466971 3.108995 5.005695 16 O 3.552965 3.570976 4.234744 4.695981 3.759104 17 S 2.912336 3.214866 3.703630 3.807300 4.111886 18 H 2.704761 2.772550 2.144142 1.082005 4.919297 19 H 1.079729 2.137184 3.486293 4.022143 2.442056 6 7 8 9 10 6 H 0.000000 7 C 3.453281 0.000000 8 C 4.216274 2.832991 0.000000 9 H 3.726075 4.660425 2.702754 0.000000 10 C 4.916444 2.439444 1.346838 4.042731 0.000000 11 C 4.598975 1.346993 2.436959 4.872939 1.458118 12 H 4.917945 3.923259 1.090389 2.440205 2.130520 13 H 5.998806 3.394490 2.134190 4.764327 1.088624 14 H 5.559805 2.133603 3.392984 5.931115 2.184184 15 O 3.104283 4.568174 4.545541 3.689235 5.326506 16 O 4.019745 3.754160 4.976301 5.487728 5.090611 17 S 3.027497 3.939042 4.755991 4.608046 5.219887 18 H 2.098397 4.216234 3.453955 1.800698 4.599858 19 H 1.801868 2.702540 4.661599 5.102526 4.876597 11 12 13 14 15 11 C 0.000000 12 H 3.441411 0.000000 13 H 2.184208 2.494679 0.000000 14 H 1.089408 4.305997 2.458583 0.000000 15 O 5.328016 4.979145 6.248111 6.241375 0.000000 16 O 4.507797 5.757352 5.935884 5.065777 2.628790 17 S 4.847839 5.438968 6.173336 5.628588 1.409200 18 H 4.914095 3.720676 5.560226 5.996533 2.728115 19 H 4.043402 5.610105 5.934349 4.764733 3.989594 16 17 18 19 16 O 0.000000 17 S 1.407600 0.000000 18 H 4.630580 3.502849 0.000000 19 H 3.647216 3.230155 3.726946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001967 0.6824448 0.5909786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8030111648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943972686E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083394 0.000105490 0.000007560 2 6 0.000059290 0.000051952 -0.000029267 3 6 0.000142408 0.000056470 0.000000347 4 6 0.000123803 0.000053776 -0.000084222 5 1 -0.000006778 0.000021756 -0.000022728 6 1 0.000015755 0.000007296 0.000002829 7 6 -0.000030641 0.000023809 -0.000096767 8 6 0.000220640 0.000014557 0.000145109 9 1 0.000013286 0.000000258 -0.000001770 10 6 0.000162593 -0.000033432 0.000131293 11 6 0.000020025 0.000010195 -0.000024882 12 1 0.000020208 -0.000018125 0.000028822 13 1 0.000010009 -0.000009224 0.000025574 14 1 -0.000005733 0.000006128 -0.000005319 15 8 -0.000394286 -0.000153194 0.000112495 16 8 -0.000093522 0.000028133 -0.000112291 17 16 -0.000361325 -0.000184125 -0.000051604 18 1 0.000018081 0.000006086 -0.000024285 19 1 0.000002792 0.000012193 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394286 RMS 0.000101456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032483467 at pt 287 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.23658 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380419 -0.432854 1.812595 2 6 0 0.650715 -0.231982 0.971944 3 6 0 1.032283 1.116676 0.474961 4 6 0 0.299828 2.215457 0.723380 5 1 0 1.126216 -2.362437 0.817758 6 1 0 -0.980376 0.365219 2.225650 7 6 0 1.453525 -1.372626 0.499004 8 6 0 2.254523 1.211734 -0.340987 9 1 0 0.562369 3.199229 0.361248 10 6 0 2.958737 0.122811 -0.704705 11 6 0 2.536634 -1.208236 -0.284710 12 1 0 2.555023 2.213994 -0.647717 13 1 0 3.855203 0.193167 -1.318311 14 1 0 3.130160 -2.053434 -0.631344 15 8 0 -2.315402 1.018413 -0.506417 16 8 0 -1.863430 -1.459207 -1.260667 17 16 0 -2.247750 -0.387135 -0.433622 18 1 0 -0.627072 2.208902 1.281622 19 1 0 -0.656303 -1.406866 2.188011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345466 0.000000 3 C 2.487173 1.487099 0.000000 4 C 2.943243 2.484928 1.343698 0.000000 5 H 2.642525 2.188313 3.497222 4.652843 0.000000 6 H 1.080502 2.142168 2.771353 2.705387 3.722902 7 C 2.443776 1.472835 2.524806 3.775672 1.090166 8 C 3.779617 2.525927 1.472643 2.441551 3.923069 9 H 4.023342 3.486253 2.137938 1.080682 5.608784 10 C 4.218474 2.874717 2.467915 3.672655 3.442745 11 C 3.675473 2.467579 2.871478 4.212034 2.129999 12 H 4.655723 3.497498 2.187065 2.639283 5.013266 13 H 5.304240 3.961662 3.469520 4.571526 4.305958 14 H 4.574197 3.469275 3.959115 5.298065 2.492222 15 O 3.350844 3.542159 3.489950 3.128057 5.002832 16 O 3.563378 3.579324 4.246497 4.703114 3.751489 17 S 2.921388 3.225025 3.720966 3.821295 4.105048 18 H 2.705854 2.772464 2.144090 1.082044 4.917961 19 H 1.079698 2.137163 3.486276 4.022506 2.442967 6 7 8 9 10 6 H 0.000000 7 C 3.453301 0.000000 8 C 4.215304 2.833037 0.000000 9 H 3.726616 4.659934 2.703083 0.000000 10 C 4.915522 2.439449 1.346834 4.042670 0.000000 11 C 4.598590 1.346981 2.437008 4.872446 1.458168 12 H 4.916630 3.923278 1.090371 2.441181 2.130559 13 H 5.997673 3.394466 2.134202 4.764460 1.088629 14 H 5.559568 2.133610 3.392988 5.930367 2.184219 15 O 3.110168 4.575232 4.577003 3.713538 5.353313 16 O 4.032707 3.755813 4.993724 5.496920 5.105407 17 S 3.040395 3.942134 4.778643 4.624997 5.238420 18 H 2.101233 4.215296 3.454098 1.800723 4.599489 19 H 1.801867 2.702830 4.661095 5.102777 4.876088 11 12 13 14 15 11 C 0.000000 12 H 3.441479 0.000000 13 H 2.184236 2.494776 0.000000 14 H 1.089397 4.306042 2.458623 0.000000 15 O 5.343161 5.017013 6.278261 6.253478 0.000000 16 O 4.513984 5.778481 5.952850 5.068047 2.629025 17 S 4.856616 5.466109 6.193986 5.633610 1.409058 18 H 4.913173 3.721304 5.560002 5.995310 2.732180 19 H 4.043347 5.609331 5.933640 4.764883 3.986794 16 17 18 19 16 O 0.000000 17 S 1.407495 0.000000 18 H 4.631073 3.508286 0.000000 19 H 3.654214 3.231952 3.727757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021097 0.6785929 0.5874551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5618956302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 0.000052 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446925137E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076539 0.000093237 0.000001185 2 6 0.000052922 0.000044805 -0.000033147 3 6 0.000127098 0.000054791 -0.000008278 4 6 0.000101454 0.000038151 -0.000100552 5 1 -0.000005052 0.000022720 -0.000022921 6 1 0.000014791 0.000005902 0.000001967 7 6 -0.000024512 0.000021241 -0.000096710 8 6 0.000203016 0.000014796 0.000142966 9 1 0.000010586 -0.000000461 -0.000003488 10 6 0.000157838 -0.000033209 0.000132902 11 6 0.000023476 0.000014140 -0.000019184 12 1 0.000017187 -0.000019163 0.000028940 13 1 0.000007819 -0.000009344 0.000027117 14 1 -0.000004360 0.000006439 -0.000004656 15 8 -0.000351960 -0.000140211 0.000120884 16 8 -0.000092338 0.000035950 -0.000101910 17 16 -0.000336194 -0.000164763 -0.000036050 18 1 0.000019052 0.000004054 -0.000027754 19 1 0.000002638 0.000010927 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351960 RMS 0.000093999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037913956 at pt 382 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.50221 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375740 -0.427212 1.812757 2 6 0 0.653828 -0.228896 0.969729 3 6 0 1.039770 1.119238 0.474620 4 6 0 0.305699 2.218404 0.716211 5 1 0 1.117457 -2.361240 0.805028 6 1 0 -0.971987 0.372510 2.227988 7 6 0 1.451546 -1.371565 0.492984 8 6 0 2.268299 1.212719 -0.332106 9 1 0 0.571775 3.201915 0.356022 10 6 0 2.969723 0.122209 -0.696446 11 6 0 2.538466 -1.208872 -0.285777 12 1 0 2.575490 2.215030 -0.631892 13 1 0 3.870597 0.191210 -1.303722 14 1 0 3.128514 -2.055401 -0.635056 15 8 0 -2.332073 1.013782 -0.500196 16 8 0 -1.867713 -1.458207 -1.266092 17 16 0 -2.255899 -0.391533 -0.434057 18 1 0 -0.626051 2.212421 1.266419 19 1 0 -0.654400 -1.400683 2.187440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345375 0.000000 3 C 2.487124 1.487128 0.000000 4 C 2.943817 2.484903 1.343649 0.000000 5 H 2.643032 2.188372 3.496989 4.651879 0.000000 6 H 1.080501 2.142003 2.771113 2.706525 3.723437 7 C 2.443886 1.472866 2.524677 3.775006 1.090158 8 C 3.778988 2.525776 1.472695 2.441755 3.923098 9 H 4.023733 3.486235 2.137903 1.080660 5.607858 10 C 4.217829 2.874506 2.467829 3.672418 3.442794 11 C 3.675246 2.467491 2.871305 4.211348 2.130041 12 H 4.654838 3.497249 2.187137 2.639951 5.013267 13 H 5.303420 3.961398 3.469484 4.571448 4.305997 14 H 4.574121 3.469226 3.958860 5.297133 2.492335 15 O 3.354617 3.552539 3.511511 3.144615 4.999365 16 O 3.573268 3.587237 4.257553 4.708579 3.743828 17 S 2.929922 3.234746 3.737588 3.833625 4.098123 18 H 2.707177 2.772390 2.144051 1.082092 4.916409 19 H 1.079669 2.137139 3.486254 4.022947 2.444015 6 7 8 9 10 6 H 0.000000 7 C 3.453339 0.000000 8 C 4.214200 2.833087 0.000000 9 H 3.727330 4.659342 2.703445 0.000000 10 C 4.914472 2.439459 1.346830 4.042577 0.000000 11 C 4.598159 1.346971 2.437056 4.871840 1.458221 12 H 4.915118 3.923297 1.090351 2.442292 2.130607 13 H 5.996371 3.394440 2.134216 4.764590 1.088632 14 H 5.559306 2.133619 3.392987 5.929462 2.184255 15 O 3.115133 4.581709 4.607738 3.735421 5.379820 16 O 4.045052 3.757570 5.011264 5.504462 5.120840 17 S 3.052651 3.945252 4.801290 4.640349 5.257367 18 H 2.104652 4.214210 3.454265 1.800752 4.599067 19 H 1.801866 2.703153 4.660488 5.103088 4.875476 11 12 13 14 15 11 C 0.000000 12 H 3.441552 0.000000 13 H 2.184266 2.494896 0.000000 14 H 1.089387 4.306092 2.458671 0.000000 15 O 5.358015 5.054159 6.308359 6.265468 0.000000 16 O 4.520797 5.799736 5.970778 5.071206 2.629251 17 S 4.865796 5.493236 6.215293 5.639217 1.408932 18 H 4.912101 3.722024 5.559745 5.993887 2.732796 19 H 4.043264 5.608405 5.932784 4.765037 3.983418 16 17 18 19 16 O 0.000000 17 S 1.407397 0.000000 18 H 4.629131 3.511211 0.000000 19 H 3.660918 3.233486 3.728754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046305 0.6748281 0.5840069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3364341316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 0.000059 0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916906284E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070686 0.000082012 -0.000004312 2 6 0.000047319 0.000038382 -0.000036592 3 6 0.000112649 0.000054828 -0.000016241 4 6 0.000081794 0.000022179 -0.000116067 5 1 -0.000003351 0.000023532 -0.000023110 6 1 0.000013888 0.000004705 0.000001203 7 6 -0.000018045 0.000018726 -0.000096956 8 6 0.000186209 0.000015376 0.000141670 9 1 0.000008166 -0.000001135 -0.000005113 10 6 0.000153630 -0.000032978 0.000134599 11 6 0.000026608 0.000017639 -0.000013645 12 1 0.000014276 -0.000020035 0.000029120 13 1 0.000005470 -0.000009465 0.000028755 14 1 -0.000003053 0.000006598 -0.000004048 15 8 -0.000313729 -0.000127735 0.000128646 16 8 -0.000091701 0.000043112 -0.000092707 17 16 -0.000314064 -0.000147383 -0.000022288 18 1 0.000020703 0.000001947 -0.000031292 19 1 0.000002545 0.000009694 -0.000001621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314064 RMS 0.000087747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044276914 at pt 50 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76782 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371166 -0.422001 1.812554 2 6 0 0.656785 -0.226083 0.967137 3 6 0 1.046812 1.121540 0.473770 4 6 0 0.310470 2.220811 0.707569 5 1 0 1.108856 -2.360121 0.791748 6 1 0 -0.963754 0.379272 2.230024 7 6 0 1.449708 -1.370581 0.486705 8 6 0 2.282041 1.213686 -0.322909 9 1 0 0.579837 3.204059 0.349178 10 6 0 2.981084 0.121750 -0.687547 11 6 0 2.540723 -1.209379 -0.286607 12 1 0 2.595849 2.216062 -0.615454 13 1 0 3.886661 0.189536 -1.287929 14 1 0 3.127570 -2.057070 -0.638413 15 8 0 -2.347848 1.009396 -0.493189 16 8 0 -1.872215 -1.456820 -1.271428 17 16 0 -2.264004 -0.395690 -0.434166 18 1 0 -0.626507 2.215132 1.248949 19 1 0 -0.652419 -1.394961 2.186546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.487072 1.487152 0.000000 4 C 2.944499 2.484874 1.343599 0.000000 5 H 2.643637 2.188435 3.496702 4.650746 0.000000 6 H 1.080501 2.141841 2.770879 2.707911 3.724060 7 C 2.444026 1.472895 2.524513 3.774221 1.090146 8 C 3.778251 2.525591 1.472745 2.441982 3.923126 9 H 4.024200 3.486211 2.137866 1.080638 5.606766 10 C 4.217078 2.874253 2.467721 3.672136 3.442852 11 C 3.674988 2.467381 2.871084 4.210536 2.130094 12 H 4.653791 3.496946 2.187213 2.640714 5.013263 13 H 5.302458 3.961081 3.469432 4.571349 4.306043 14 H 4.574040 3.469162 3.958544 5.296035 2.492470 15 O 3.357473 3.561850 3.531473 3.158481 4.995348 16 O 3.582589 3.594680 4.267830 4.712273 3.736232 17 S 2.937904 3.243983 3.753377 3.844158 4.091215 18 H 2.708749 2.772325 2.144025 1.082151 4.914616 19 H 1.079640 2.137112 3.486225 4.023473 2.445217 6 7 8 9 10 6 H 0.000000 7 C 3.453397 0.000000 8 C 4.212944 2.833141 0.000000 9 H 3.728227 4.658640 2.703846 0.000000 10 C 4.913277 2.439474 1.346828 4.042452 0.000000 11 C 4.597674 1.346964 2.437104 4.871111 1.458278 12 H 4.913381 3.923315 1.090328 2.443554 2.130668 13 H 5.994875 3.394412 2.134233 4.764720 1.088634 14 H 5.559014 2.133631 3.392979 5.928386 2.184291 15 O 3.119081 4.587583 4.637521 3.754659 5.405849 16 O 4.056686 3.759474 5.028830 5.510237 5.136858 17 S 3.064168 3.948427 4.823794 4.653950 5.276636 18 H 2.108703 4.212959 3.454458 1.800786 4.598584 19 H 1.801866 2.703515 4.659770 5.103465 4.874748 11 12 13 14 15 11 C 0.000000 12 H 3.441630 0.000000 13 H 2.184298 2.495040 0.000000 14 H 1.089375 4.306148 2.458725 0.000000 15 O 5.372500 5.090298 6.338209 6.277301 0.000000 16 O 4.528258 5.820993 5.989609 5.075319 2.629468 17 S 4.875373 5.520170 6.237153 5.645438 1.408822 18 H 4.910860 3.722845 5.559449 5.992240 2.729809 19 H 4.043153 5.607310 5.931767 4.765197 3.979496 16 17 18 19 16 O 0.000000 17 S 1.407303 0.000000 18 H 4.624642 3.511504 0.000000 19 H 3.667331 3.234792 3.729950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077612 0.6711680 0.5806546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1279219698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000065 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360000413E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065582 0.000071744 -0.000009195 2 6 0.000042421 0.000032688 -0.000039725 3 6 0.000098973 0.000056425 -0.000023567 4 6 0.000064833 0.000005921 -0.000130768 5 1 -0.000001708 0.000024112 -0.000023256 6 1 0.000013013 0.000003707 0.000000517 7 6 -0.000011338 0.000016311 -0.000097438 8 6 0.000170250 0.000016198 0.000141045 9 1 0.000006030 -0.000001790 -0.000006665 10 6 0.000149965 -0.000032537 0.000136396 11 6 0.000029467 0.000020621 -0.000008189 12 1 0.000011516 -0.000020668 0.000029291 13 1 0.000003024 -0.000009545 0.000030430 14 1 -0.000001815 0.000006604 -0.000003479 15 8 -0.000279297 -0.000115956 0.000135956 16 8 -0.000091549 0.000049686 -0.000084633 17 16 -0.000294787 -0.000131808 -0.000010061 18 1 0.000022923 -0.000000219 -0.000034801 19 1 0.000002498 0.000008504 -0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294787 RMS 0.000082657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051085662 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.03342 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366717 -0.417270 1.811983 2 6 0 0.659575 -0.223573 0.964180 3 6 0 1.053357 1.123560 0.472401 4 6 0 0.314107 2.222638 0.697473 5 1 0 1.100520 -2.359095 0.778007 6 1 0 -0.955742 0.385445 2.231717 7 6 0 1.448056 -1.369689 0.480217 8 6 0 2.295643 1.214634 -0.313445 9 1 0 0.586491 3.205628 0.340722 10 6 0 2.992748 0.121447 -0.678042 11 6 0 2.543418 -1.209748 -0.287179 12 1 0 2.615925 2.217093 -0.598495 13 1 0 3.903287 0.188171 -1.270992 14 1 0 3.127381 -2.058420 -0.641372 15 8 0 -2.362613 1.005296 -0.485423 16 8 0 -1.876930 -1.455043 -1.276649 17 16 0 -2.272027 -0.399574 -0.433952 18 1 0 -0.628425 2.216970 1.229263 19 1 0 -0.650351 -1.389749 2.185346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345200 0.000000 3 C 2.487015 1.487171 0.000000 4 C 2.945296 2.484840 1.343548 0.000000 5 H 2.644348 2.188504 3.496357 4.649431 0.000000 6 H 1.080500 2.141682 2.770648 2.709557 3.724780 7 C 2.444198 1.472924 2.524310 3.773308 1.090131 8 C 3.777395 2.525368 1.472794 2.442235 3.923153 9 H 4.024749 3.486181 2.137828 1.080617 5.605496 10 C 4.216212 2.873957 2.467587 3.671807 3.442920 11 C 3.674695 2.467246 2.870813 4.209589 2.130159 12 H 4.652571 3.496585 2.187293 2.641577 5.013254 13 H 5.301342 3.960706 3.469362 4.571228 4.306097 14 H 4.573952 3.469082 3.958164 5.294759 2.492631 15 O 3.359370 3.570026 3.549685 3.169541 4.990859 16 O 3.591290 3.601623 4.277260 4.714142 3.728825 17 S 2.945292 3.252697 3.768235 3.852818 4.084439 18 H 2.710586 2.772267 2.144010 1.082220 4.912561 19 H 1.079613 2.137082 3.486191 4.024088 2.446586 6 7 8 9 10 6 H 0.000000 7 C 3.453476 0.000000 8 C 4.211521 2.833201 0.000000 9 H 3.729313 4.657819 2.704291 0.000000 10 C 4.911921 2.439492 1.346827 4.042292 0.000000 11 C 4.597130 1.346958 2.437151 4.870253 1.458338 12 H 4.911399 3.923333 1.090302 2.444981 2.130741 13 H 5.993167 3.394381 2.134254 4.764850 1.088634 14 H 5.558688 2.133645 3.392964 5.927127 2.184329 15 O 3.121915 4.592844 4.666128 3.771099 5.431223 16 O 4.067508 3.761569 5.046315 5.514180 5.153388 17 S 3.074842 3.951689 4.846008 4.665696 5.296121 18 H 2.113418 4.211529 3.454678 1.800825 4.598035 19 H 1.801868 2.703920 4.658932 5.103910 4.873897 11 12 13 14 15 11 C 0.000000 12 H 3.441716 0.000000 13 H 2.184333 2.495211 0.000000 14 H 1.089362 4.306209 2.458785 0.000000 15 O 5.386544 5.125142 6.367599 6.288935 0.000000 16 O 4.536374 5.842107 6.009250 5.080430 2.629676 17 S 4.885328 5.546719 6.259439 5.652291 1.408728 18 H 4.909438 3.723776 5.559111 5.990352 2.723180 19 H 4.043012 5.606036 5.930575 4.765366 3.975058 16 17 18 19 16 O 0.000000 17 S 1.407215 0.000000 18 H 4.617580 3.509133 0.000000 19 H 3.673442 3.235893 3.731353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114904 0.6676291 0.5774176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9373925776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781841196E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060999 0.000062352 -0.000013703 2 6 0.000038158 0.000027721 -0.000042657 3 6 0.000086019 0.000059254 -0.000030285 4 6 0.000050503 -0.000010400 -0.000144585 5 1 -0.000000167 0.000024384 -0.000023321 6 1 0.000012135 0.000002911 -0.000000101 7 6 -0.000004465 0.000014022 -0.000098026 8 6 0.000155223 0.000017132 0.000140829 9 1 0.000004186 -0.000002441 -0.000008130 10 6 0.000146772 -0.000031706 0.000138243 11 6 0.000032119 0.000023034 -0.000002758 12 1 0.000008971 -0.000020995 0.000029395 13 1 0.000000573 -0.000009540 0.000032069 14 1 -0.000000658 0.000006465 -0.000002921 15 8 -0.000248365 -0.000105006 0.000142903 16 8 -0.000091813 0.000055665 -0.000077663 17 16 -0.000278184 -0.000117815 0.000000906 18 1 0.000025521 -0.000002404 -0.000038142 19 1 0.000002474 0.000007366 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278184 RMS 0.000078649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058110238 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.29902 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362423 -0.413051 1.811033 2 6 0 0.662190 -0.221386 0.960878 3 6 0 1.059369 1.125286 0.470521 4 6 0 0.316623 2.223865 0.685990 5 1 0 1.092556 -2.358175 0.763922 6 1 0 -0.948025 0.390990 2.233013 7 6 0 1.446632 -1.368897 0.473577 8 6 0 2.309000 1.215564 -0.303777 9 1 0 0.591731 3.206608 0.330717 10 6 0 3.004630 0.121308 -0.667984 11 6 0 2.546556 -1.209975 -0.287471 12 1 0 2.635547 2.218129 -0.581132 13 1 0 3.920343 0.187133 -1.253012 14 1 0 3.127984 -2.059441 -0.643886 15 8 0 -2.376283 1.001515 -0.476943 16 8 0 -1.881846 -1.452884 -1.281735 17 16 0 -2.279935 -0.403163 -0.433423 18 1 0 -0.631727 2.217902 1.207498 19 1 0 -0.648204 -1.385083 2.183846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345114 0.000000 3 C 2.486955 1.487188 0.000000 4 C 2.946209 2.484801 1.343494 0.000000 5 H 2.645168 2.188578 3.495953 4.647928 0.000000 6 H 1.080499 2.141524 2.770415 2.711465 3.725601 7 C 2.444404 1.472953 2.524070 3.772264 1.090111 8 C 3.776415 2.525106 1.472842 2.442514 3.923179 9 H 4.025380 3.486146 2.137788 1.080596 5.604044 10 C 4.215224 2.873614 2.467429 3.671427 3.442996 11 C 3.674366 2.467087 2.870491 4.208502 2.130237 12 H 4.651170 3.496165 2.187377 2.642545 5.013238 13 H 5.300063 3.960272 3.469274 4.571083 4.306158 14 H 4.573857 3.468984 3.957720 5.293301 2.492817 15 O 3.360278 3.577029 3.566050 3.177782 4.985991 16 O 3.599321 3.608049 4.285803 4.714201 3.721737 17 S 2.952039 3.260862 3.782093 3.859596 4.077917 18 H 2.712691 2.772214 2.144004 1.082300 4.910233 19 H 1.079586 2.137048 3.486150 4.024794 2.448129 6 7 8 9 10 6 H 0.000000 7 C 3.453577 0.000000 8 C 4.209921 2.833266 0.000000 9 H 3.730588 4.656878 2.704783 0.000000 10 C 4.910397 2.439515 1.346828 4.042099 0.000000 11 C 4.596523 1.346953 2.437200 4.869261 1.458402 12 H 4.909159 3.923351 1.090273 2.446578 2.130827 13 H 5.991237 3.394345 2.134278 4.764985 1.088632 14 H 5.558328 2.133664 3.392944 5.925682 2.184368 15 O 3.123544 4.597502 4.693365 3.784687 5.455776 16 O 4.077419 3.763899 5.063616 5.516290 5.170340 17 S 3.084566 3.955072 4.867793 4.675556 5.315705 18 H 2.118804 4.209910 3.454925 1.800872 4.597416 19 H 1.801873 2.704370 4.657970 5.104425 4.872920 11 12 13 14 15 11 C 0.000000 12 H 3.441810 0.000000 13 H 2.184369 2.495409 0.000000 14 H 1.089349 4.306278 2.458853 0.000000 15 O 5.400086 5.158435 6.396327 6.300340 0.000000 16 O 4.545141 5.862936 6.029583 5.086566 2.629873 17 S 4.895637 5.572698 6.282008 5.659783 1.408651 18 H 4.907826 3.724820 5.558729 5.988214 2.713008 19 H 4.042840 5.604575 5.929204 4.765545 3.970127 16 17 18 19 16 O 0.000000 17 S 1.407133 0.000000 18 H 4.608009 3.504168 0.000000 19 H 3.679228 3.236790 3.732965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157938 0.6642249 0.5743114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7654266528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 0.000078 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130187439400E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056709 0.000053744 -0.000018045 2 6 0.000034490 0.000023430 -0.000045472 3 6 0.000073824 0.000062821 -0.000036435 4 6 0.000038658 -0.000026379 -0.000157350 5 1 0.000001239 0.000024301 -0.000023265 6 1 0.000011226 0.000002311 -0.000000667 7 6 0.000002470 0.000011895 -0.000098555 8 6 0.000141230 0.000018038 0.000140727 9 1 0.000002618 -0.000003102 -0.000009501 10 6 0.000143959 -0.000030344 0.000140069 11 6 0.000034640 0.000024849 0.000002665 12 1 0.000006697 -0.000020975 0.000029374 13 1 -0.000001778 -0.000009415 0.000033587 14 1 0.000000416 0.000006202 -0.000002350 15 8 -0.000220639 -0.000095102 0.000149510 16 8 -0.000092452 0.000061114 -0.000071673 17 16 -0.000264020 -0.000105147 0.000010768 18 1 0.000028259 -0.000004533 -0.000041144 19 1 0.000002453 0.000006290 -0.000002243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264020 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064823857 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56462 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358320 -0.409360 1.809690 2 6 0 0.664627 -0.219531 0.957254 3 6 0 1.064834 1.126714 0.468149 4 6 0 0.318079 2.224493 0.673238 5 1 0 1.085063 -2.357367 0.749621 6 1 0 -0.940680 0.395888 2.233848 7 6 0 1.445474 -1.368208 0.466851 8 6 0 2.322017 1.216480 -0.293976 9 1 0 0.595609 3.207007 0.319277 10 6 0 3.016646 0.121338 -0.657441 11 6 0 2.550135 -1.210061 -0.287463 12 1 0 2.654559 2.219174 -0.563503 13 1 0 3.937689 0.186429 -1.234113 14 1 0 3.129404 -2.060127 -0.645912 15 8 0 -2.388815 0.998069 -0.467813 16 8 0 -1.886948 -1.450362 -1.286670 17 16 0 -2.287704 -0.406446 -0.432596 18 1 0 -0.636275 2.217924 1.183865 19 1 0 -0.646003 -1.380982 2.182037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345028 0.000000 3 C 2.486890 1.487201 0.000000 4 C 2.947239 2.484756 1.343437 0.000000 5 H 2.646097 2.188657 3.495491 4.646239 0.000000 6 H 1.080499 2.141365 2.770178 2.713627 3.726523 7 C 2.444643 1.472982 2.523792 3.771090 1.090087 8 C 3.775310 2.524806 1.472889 2.442818 3.923204 9 H 4.026092 3.486107 2.137745 1.080576 5.602411 10 C 4.214115 2.873225 2.467245 3.670998 3.443082 11 C 3.674000 2.466903 2.870119 4.207277 2.130327 12 H 4.649588 3.495685 2.187464 2.643615 5.013216 13 H 5.298622 3.959777 3.469168 4.570916 4.306225 14 H 4.573754 3.468870 3.957213 5.291661 2.493029 15 O 3.360176 3.582859 3.580540 3.183298 4.980855 16 O 3.606637 3.613955 4.293452 4.712530 3.715102 17 S 2.958104 3.268468 3.794922 3.864558 4.071767 18 H 2.715057 2.772163 2.144006 1.082392 4.907632 19 H 1.079561 2.137010 3.486103 4.025590 2.449843 6 7 8 9 10 6 H 0.000000 7 C 3.453701 0.000000 8 C 4.208142 2.833337 0.000000 9 H 3.732044 4.655818 2.705321 0.000000 10 C 4.908702 2.439541 1.346830 4.041874 0.000000 11 C 4.595854 1.346950 2.437248 4.868140 1.458471 12 H 4.906658 3.923369 1.090240 2.448345 2.130926 13 H 5.989083 3.394305 2.134306 4.765125 1.088627 14 H 5.557933 2.133685 3.392917 5.924053 2.184408 15 O 3.123890 4.601591 4.719095 3.795485 5.479381 16 O 4.086332 3.766513 5.080637 5.516632 5.187620 17 S 3.093241 3.958612 4.889031 4.683572 5.335282 18 H 2.124839 4.208103 3.455198 1.800926 4.596728 19 H 1.801884 2.704867 4.656886 5.105008 4.871816 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184407 2.495635 0.000000 14 H 1.089335 4.306354 2.458926 0.000000 15 O 5.413094 5.189979 6.424222 6.311499 0.000000 16 O 4.554543 5.883345 6.050475 5.093739 2.630058 17 S 4.906276 5.597944 6.304716 5.667912 1.408590 18 H 4.906026 3.725975 5.558303 5.985828 2.699534 19 H 4.042640 5.602930 5.927655 4.765735 3.964717 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 4.596090 3.496782 0.000000 19 H 3.684655 3.237470 3.734777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206355 0.6609630 0.5713456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6120172549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 0.000083 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581010620E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052505 0.000045834 -0.000022396 2 6 0.000031388 0.000019736 -0.000048241 3 6 0.000062514 0.000066524 -0.000042050 4 6 0.000029085 -0.000041481 -0.000168829 5 1 0.000002485 0.000023850 -0.000023067 6 1 0.000010271 0.000001876 -0.000001198 7 6 0.000009376 0.000009969 -0.000098845 8 6 0.000128368 0.000018779 0.000140428 9 1 0.000001322 -0.000003757 -0.000010755 10 6 0.000141427 -0.000028373 0.000141804 11 6 0.000037106 0.000026077 0.000008096 12 1 0.000004723 -0.000020604 0.000029167 13 1 -0.000003942 -0.000009150 0.000034896 14 1 0.000001397 0.000005846 -0.000001752 15 8 -0.000195874 -0.000086374 0.000155693 16 8 -0.000093404 0.000066037 -0.000066555 17 16 -0.000252043 -0.000093561 0.000019684 18 1 0.000030872 -0.000006525 -0.000043632 19 1 0.000002425 0.000005298 -0.000002448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252043 RMS 0.000073385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070748837 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.83024 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648387 -0.611575 1.552433 2 6 0 0.531085 -0.325648 0.897399 3 6 0 0.802522 1.003972 0.369996 4 6 0 -0.104727 2.022344 0.532943 5 1 0 1.256522 -2.383435 0.960045 6 1 0 -1.201871 0.136714 2.108428 7 6 0 1.468711 -1.391537 0.562337 8 6 0 1.974590 1.182665 -0.477732 9 1 0 -0.039678 2.945330 -0.031164 10 6 0 2.819803 0.158138 -0.745944 11 6 0 2.557580 -1.160373 -0.210875 12 1 0 2.148665 2.180888 -0.880254 13 1 0 3.703074 0.290348 -1.366874 14 1 0 3.261368 -1.956262 -0.455212 15 8 0 -1.709941 1.146698 -0.421386 16 8 0 -1.773637 -1.370176 -1.137880 17 16 0 -2.019305 -0.269621 -0.262584 18 1 0 -0.842621 2.051412 1.328312 19 1 0 -0.876653 -1.618862 1.878008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379121 0.000000 3 C 2.472506 1.455926 0.000000 4 C 2.876187 2.459705 1.373584 0.000000 5 H 2.668162 2.182813 3.468257 4.631015 0.000000 6 H 1.084165 2.164141 2.791393 2.691000 3.703193 7 C 2.463885 1.458605 2.493846 3.759142 1.089522 8 C 3.771057 2.499940 1.457504 2.459692 3.911508 9 H 3.940797 3.447796 2.153857 1.083676 5.573004 10 C 4.231233 2.858821 2.455643 3.696443 3.437126 11 C 3.699818 2.455956 2.846407 4.215546 2.135342 12 H 4.641047 3.472656 2.181825 2.664590 5.001566 13 H 5.317051 3.945618 3.455313 4.594395 4.306888 14 H 4.596194 3.455851 3.935718 5.304370 2.490951 15 O 2.848576 2.988176 2.638016 2.062575 4.813533 16 O 3.013212 3.247328 3.814035 4.133534 3.822283 17 S 2.300138 2.802354 3.159890 3.090562 4.085839 18 H 2.679451 2.779059 2.173015 1.085332 4.920355 19 H 1.082927 2.148423 3.460200 3.957707 2.444926 6 7 8 9 10 6 H 0.000000 7 C 3.443539 0.000000 8 C 4.227546 2.822086 0.000000 9 H 3.717106 4.629892 2.713612 0.000000 10 C 4.931710 2.436912 1.354983 4.056598 0.000000 11 C 4.603811 1.355334 2.429180 4.861568 1.446904 12 H 4.933251 3.912241 1.090310 2.468638 2.135412 13 H 6.013304 3.397495 2.138799 4.779252 1.087751 14 H 5.556375 2.137274 3.392516 5.924722 2.179493 15 O 2.770950 4.184995 3.685138 2.485383 4.647707 16 O 3.624383 3.661149 4.582793 4.780693 4.856856 17 S 2.540670 3.755722 4.255187 3.782643 4.881965 18 H 2.098502 4.216974 3.457340 1.814383 4.615233 19 H 1.800252 2.698777 4.639790 5.017700 4.868946 11 12 13 14 15 11 C 0.000000 12 H 3.432099 0.000000 13 H 2.180156 2.495422 0.000000 14 H 1.090163 4.305203 2.464444 0.000000 15 O 4.855784 4.021064 5.561297 5.860326 0.000000 16 O 4.434275 5.297252 5.727490 5.114763 2.617648 17 S 4.663045 4.874268 5.854797 5.546835 1.458384 18 H 4.924026 3.720528 5.570344 6.007090 2.152254 19 H 4.045689 5.585576 5.928595 4.762454 3.691871 16 17 18 19 16 O 0.000000 17 S 1.427487 0.000000 18 H 4.319278 3.050037 0.000000 19 H 3.156265 2.776372 3.711366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662939 0.8141402 0.6909998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4292550747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.018725 -0.009107 -0.006765 Rot= 0.999990 0.002502 -0.001692 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557911988392E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612973 0.000007733 -0.001404039 2 6 0.000374871 0.000151890 -0.000582058 3 6 0.000165986 -0.000777027 -0.000286726 4 6 -0.002409801 -0.000867418 -0.001278735 5 1 -0.000002226 0.000008022 0.000004775 6 1 0.000093428 -0.000088994 0.000045186 7 6 -0.000205472 0.000175144 0.000192843 8 6 -0.000408639 0.000044499 0.000202953 9 1 -0.000155304 -0.000118818 -0.000121076 10 6 0.000026949 -0.000193112 0.000126127 11 6 0.000150368 0.000238186 -0.000063876 12 1 -0.000022707 -0.000003296 0.000007630 13 1 -0.000003239 0.000014301 0.000013979 14 1 -0.000001739 0.000005440 0.000007301 15 8 0.002406344 0.001281952 0.001131412 16 8 0.000262495 0.000294947 0.000120455 17 16 0.001191657 -0.000226357 0.001939621 18 1 0.000189810 0.000066093 0.000009961 19 1 -0.000039808 -0.000013184 -0.000065733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409801 RMS 0.000709317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003094 at pt 43 Maximum DWI gradient std dev = 0.079810132 at pt 39 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.26568 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660093 -0.611379 1.539052 2 6 0 0.531914 -0.325066 0.893833 3 6 0 0.801710 0.999557 0.367820 4 6 0 -0.122727 2.013192 0.521192 5 1 0 1.256298 -2.382291 0.960745 6 1 0 -1.198151 0.134470 2.113657 7 6 0 1.467956 -1.390249 0.563373 8 6 0 1.972119 1.182474 -0.476459 9 1 0 -0.060433 2.932614 -0.049800 10 6 0 2.819772 0.157513 -0.744955 11 6 0 2.558235 -1.159011 -0.210930 12 1 0 2.146445 2.180604 -0.878890 13 1 0 3.702931 0.292012 -1.365432 14 1 0 3.261201 -1.955948 -0.454448 15 8 0 -1.694302 1.153329 -0.413517 16 8 0 -1.771899 -1.368279 -1.137152 17 16 0 -2.015223 -0.269444 -0.256190 18 1 0 -0.837545 2.053435 1.337668 19 1 0 -0.882746 -1.619271 1.867524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385339 0.000000 3 C 2.470580 1.450554 0.000000 4 C 2.865864 2.456597 1.380422 0.000000 5 H 2.672662 2.182059 3.463395 4.627655 0.000000 6 H 1.084421 2.166164 2.792090 2.687393 3.699677 7 C 2.467221 1.456020 2.488633 3.757056 1.089427 8 C 3.769447 2.494908 1.454690 2.464504 3.909668 9 H 3.929877 3.442935 2.157408 1.084088 5.568051 10 C 4.232888 2.855311 2.453544 3.702023 3.435764 11 C 3.704048 2.453965 2.842490 4.217397 2.136417 12 H 4.638779 3.468089 2.181163 2.671591 4.999663 13 H 5.318658 3.942133 3.452805 4.599725 4.306856 14 H 4.599832 3.453497 3.931950 5.306309 2.490819 15 O 2.827775 2.975038 2.619963 2.020617 4.805751 16 O 2.995177 3.243570 3.807236 4.111474 3.820912 17 S 2.275125 2.795273 3.151962 3.065337 4.080184 18 H 2.678298 2.780229 2.176791 1.085918 4.919544 19 H 1.083197 2.150420 3.456120 3.947789 2.445395 6 7 8 9 10 6 H 0.000000 7 C 3.440389 0.000000 8 C 4.225828 2.820342 0.000000 9 H 3.715448 4.625916 2.715934 0.000000 10 C 4.931115 2.436123 1.356889 4.059557 0.000000 11 C 4.602959 1.357101 2.428289 4.860533 1.444584 12 H 4.932375 3.910429 1.090231 2.474514 2.136399 13 H 6.012444 3.397852 2.139838 4.781901 1.087682 14 H 5.554352 2.138154 3.392920 5.924106 2.178525 15 O 2.769630 4.174204 3.667077 2.442882 4.634475 16 O 3.627010 3.659089 4.578266 4.754906 4.854411 17 S 2.539081 3.749723 4.249174 3.757256 4.878356 18 H 2.101100 4.215901 3.455986 1.817121 4.616037 19 H 1.798797 2.697974 4.636193 5.007194 4.867304 11 12 13 14 15 11 C 0.000000 12 H 3.430564 0.000000 13 H 2.179145 2.495226 0.000000 14 H 1.090216 4.305101 2.465429 0.000000 15 O 4.844794 4.002900 5.547804 5.850324 0.000000 16 O 4.433029 5.292891 5.725595 5.113075 2.624533 17 S 4.659388 4.869289 5.851746 5.542946 1.466978 18 H 4.924356 3.719341 5.570034 6.007208 2.147295 19 H 4.046253 5.581921 5.927347 4.762059 3.680908 16 17 18 19 16 O 0.000000 17 S 1.429244 0.000000 18 H 4.325029 3.053371 0.000000 19 H 3.143513 2.759475 3.711005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745420 0.8172464 0.6928920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7620456144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000218 -0.000118 -0.000106 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620237159160E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 -0.003636872 0.000086173 -0.003609500 2 6 0.000606510 0.000239929 -0.001197847 3 6 0.000143120 -0.001574017 -0.000675499 4 6 -0.005648207 -0.002419238 -0.003249295 5 1 -0.000005737 0.000023719 0.000013574 6 1 0.000170419 -0.000134704 0.000109739 7 6 -0.000358518 0.000407857 0.000396140 8 6 -0.000831837 0.000042811 0.000468418 9 1 -0.000435702 -0.000272652 -0.000373779 10 6 0.000045346 -0.000357596 0.000292322 11 6 0.000292119 0.000484630 -0.000111586 12 1 -0.000051530 -0.000007570 0.000027536 13 1 -0.000005619 0.000036301 0.000029720 14 1 -0.000006937 0.000008674 0.000014682 15 8 0.005971786 0.002997426 0.002951867 16 8 0.000643693 0.000668978 0.000281239 17 16 0.002921988 -0.000323799 0.004740175 18 1 0.000306867 0.000101246 0.000105375 19 1 -0.000120891 -0.000008171 -0.000213281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971786 RMS 0.001713529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004403 at pt 68 Maximum DWI gradient std dev = 0.039695465 at pt 20 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53129 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671890 -0.610980 1.526112 2 6 0 0.533349 -0.324361 0.890119 3 6 0 0.801491 0.994838 0.365663 4 6 0 -0.141349 2.004132 0.509493 5 1 0 1.255990 -2.381174 0.961266 6 1 0 -1.193181 0.131984 2.120028 7 6 0 1.467111 -1.388875 0.564533 8 6 0 1.969690 1.182389 -0.474931 9 1 0 -0.079159 2.921025 -0.066521 10 6 0 2.819842 0.156584 -0.743984 11 6 0 2.559034 -1.157552 -0.211168 12 1 0 2.144397 2.180260 -0.877592 13 1 0 3.702647 0.293526 -1.364328 14 1 0 3.260865 -1.955786 -0.453932 15 8 0 -1.678805 1.160973 -0.405674 16 8 0 -1.770211 -1.366785 -1.136551 17 16 0 -2.011484 -0.269676 -0.250057 18 1 0 -0.830809 2.056794 1.347593 19 1 0 -0.887748 -1.619391 1.858448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.469037 1.444728 0.000000 4 C 2.855486 2.453970 1.388635 0.000000 5 H 2.677566 2.181227 3.458145 4.624669 0.000000 6 H 1.084655 2.168371 2.793032 2.684234 3.695556 7 C 2.470846 1.452966 2.482879 3.755352 1.089324 8 C 3.768062 2.489323 1.451366 2.469987 3.907814 9 H 3.919550 3.438438 2.161602 1.084598 5.563477 10 C 4.234936 2.851254 2.451067 3.708543 3.434200 11 C 3.708875 2.451620 2.838041 4.219913 2.137703 12 H 4.636840 3.463149 2.180437 2.679488 4.997734 13 H 5.320653 3.938117 3.449843 4.605831 4.306802 14 H 4.603872 3.450705 3.927651 5.308879 2.490636 15 O 2.808112 2.962924 2.602773 1.977933 4.798786 16 O 2.977805 3.240436 3.800995 4.089711 3.819386 17 S 2.250728 2.789116 3.144986 3.040481 4.074569 18 H 2.678459 2.782105 2.180903 1.086527 4.919302 19 H 1.083482 2.152738 3.451974 3.937856 2.445580 6 7 8 9 10 6 H 0.000000 7 C 3.436529 0.000000 8 C 4.223851 2.818594 0.000000 9 H 3.714941 4.622166 2.717984 0.000000 10 C 4.930267 2.435271 1.359200 4.062671 0.000000 11 C 4.601793 1.359234 2.427390 4.859607 1.441828 12 H 4.931591 3.908602 1.090140 2.480075 2.137602 13 H 6.011320 3.398323 2.141085 4.784361 1.087623 14 H 5.551809 2.139208 3.393481 5.923608 2.177324 15 O 2.770166 4.164110 3.649215 2.402431 4.621804 16 O 3.631058 3.657107 4.574154 4.731801 4.852149 17 S 2.539341 3.743901 4.243679 3.734721 4.875180 18 H 2.105436 4.215004 3.453835 1.819778 4.616573 19 H 1.796950 2.696797 4.632448 4.997469 4.865487 11 12 13 14 15 11 C 0.000000 12 H 3.428853 0.000000 13 H 2.177902 2.494959 0.000000 14 H 1.090265 4.304981 2.466455 0.000000 15 O 4.834529 3.984786 5.534574 5.840963 0.000000 16 O 4.431983 5.288926 5.723695 5.111225 2.632888 17 S 4.656122 4.864908 5.848940 5.539152 1.477040 18 H 4.924713 3.717330 5.569188 6.007336 2.143720 19 H 4.046840 5.578276 5.925982 4.761434 3.671844 16 17 18 19 16 O 0.000000 17 S 1.430991 0.000000 18 H 4.332937 3.059238 0.000000 19 H 3.132502 2.744140 3.711947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822597 0.8201747 0.6946225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0694323671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746153447517E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006363393 0.000262344 -0.006494229 2 6 0.001079643 0.000370257 -0.002071216 3 6 0.000247007 -0.002677692 -0.001197053 4 6 -0.010211142 -0.004571330 -0.005963188 5 1 -0.000013940 0.000044996 0.000019304 6 1 0.000292661 -0.000189395 0.000242779 7 6 -0.000576118 0.000758619 0.000704868 8 6 -0.001368224 0.000058042 0.000916143 9 1 -0.000759013 -0.000467949 -0.000661038 10 6 0.000097021 -0.000663391 0.000511226 11 6 0.000528528 0.000841028 -0.000224698 12 1 -0.000086906 -0.000015534 0.000053568 13 1 -0.000013909 0.000062253 0.000040412 14 1 -0.000019407 0.000007992 0.000017367 15 8 0.010779139 0.005801976 0.005429236 16 8 0.001155103 0.000964047 0.000421098 17 16 0.004942450 -0.000773250 0.008340863 18 1 0.000486916 0.000188958 0.000278154 19 1 -0.000196416 -0.000001971 -0.000363595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010779139 RMS 0.003083355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017424935 at pt 11 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79695 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683679 -0.610451 1.513666 2 6 0 0.535286 -0.323658 0.886299 3 6 0 0.801786 0.989939 0.363464 4 6 0 -0.160494 1.995173 0.497856 5 1 0 1.255643 -2.380117 0.961627 6 1 0 -1.187341 0.129259 2.127044 7 6 0 1.466179 -1.387443 0.565810 8 6 0 1.967298 1.182425 -0.473178 9 1 0 -0.096070 2.910511 -0.081519 10 6 0 2.820006 0.155383 -0.743024 11 6 0 2.559979 -1.156009 -0.211565 12 1 0 2.142513 2.179884 -0.876364 13 1 0 3.702244 0.294916 -1.363527 14 1 0 3.260388 -1.955754 -0.453629 15 8 0 -1.663439 1.169506 -0.397872 16 8 0 -1.768558 -1.365617 -1.136043 17 16 0 -2.008074 -0.270263 -0.244165 18 1 0 -0.822660 2.061267 1.357624 19 1 0 -0.891882 -1.619325 1.850545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400612 0.000000 3 C 2.467959 1.438720 0.000000 4 C 2.845149 2.451934 1.398049 0.000000 5 H 2.682803 2.180277 3.452689 4.622087 0.000000 6 H 1.084932 2.170720 2.794210 2.681475 3.690979 7 C 2.474679 1.449453 2.476753 3.754035 1.089219 8 C 3.766912 2.483369 1.447562 2.476078 3.905998 9 H 3.909869 3.434405 2.166277 1.085205 5.559319 10 C 4.237330 2.846774 2.448267 3.715911 3.432467 11 C 3.714212 2.448978 2.833194 4.223056 2.139185 12 H 4.635253 3.458017 2.179608 2.688204 4.995834 13 H 5.322993 3.933698 3.446478 4.612631 4.306739 14 H 4.608228 3.447510 3.922942 5.312023 2.490389 15 O 2.789651 2.951784 2.586351 1.934657 4.792609 16 O 2.961114 3.237784 3.795239 4.068219 3.817750 17 S 2.227043 2.783789 3.138891 3.016015 4.069062 18 H 2.679877 2.784606 2.185160 1.087213 4.919557 19 H 1.083819 2.155303 3.447924 3.928014 2.445576 6 7 8 9 10 6 H 0.000000 7 C 3.432055 0.000000 8 C 4.221618 2.816884 0.000000 9 H 3.715372 4.618665 2.719774 0.000000 10 C 4.929179 2.434380 1.361889 4.065934 0.000000 11 C 4.600370 1.361716 2.426517 4.858816 1.438685 12 H 4.930867 3.906804 1.090039 2.485327 2.139014 13 H 6.009956 3.398921 2.142529 4.786656 1.087583 14 H 5.548824 2.140426 3.394205 5.923244 2.175911 15 O 2.772000 4.154657 3.631540 2.363857 4.609648 16 O 3.635960 3.655174 4.570396 4.711105 4.850033 17 S 2.540837 3.738259 4.238670 3.714773 4.872411 18 H 2.111316 4.214185 3.450806 1.822164 4.616723 19 H 1.794796 2.695323 4.628649 4.988547 4.863569 11 12 13 14 15 11 C 0.000000 12 H 3.427013 0.000000 13 H 2.176458 2.494633 0.000000 14 H 1.090303 4.304864 2.467522 0.000000 15 O 4.824934 3.966748 5.521589 5.832190 0.000000 16 O 4.431120 5.285309 5.721782 5.109232 2.642498 17 S 4.653248 4.861097 5.846377 5.535472 1.488400 18 H 4.924983 3.714434 5.567712 6.007360 2.141008 19 H 4.047505 5.574726 5.924574 4.760646 3.664459 16 17 18 19 16 O 0.000000 17 S 1.432695 0.000000 18 H 4.342423 3.067078 0.000000 19 H 3.122921 2.730139 3.714097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894592 0.8229343 0.6961979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3541597273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954578873689E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009681738 0.000504008 -0.009873620 2 6 0.001800085 0.000460651 -0.003165613 3 6 0.000519593 -0.004030655 -0.001889722 4 6 -0.016039509 -0.007229870 -0.009334539 5 1 -0.000024359 0.000068168 0.000020530 6 1 0.000464656 -0.000261936 0.000429348 7 6 -0.000865767 0.001200157 0.001128682 8 6 -0.002006610 0.000126599 0.001545192 9 1 -0.001090868 -0.000676613 -0.000949561 10 6 0.000189995 -0.001134694 0.000786225 11 6 0.000877625 0.001312574 -0.000410256 12 1 -0.000126712 -0.000026850 0.000081205 13 1 -0.000028943 0.000091112 0.000043728 14 1 -0.000039248 0.000002949 0.000014726 15 8 0.016691069 0.009812335 0.008457328 16 8 0.001784946 0.001165372 0.000541178 17 16 0.007089364 -0.001730324 0.012591930 18 1 0.000749334 0.000339497 0.000496540 19 1 -0.000262912 0.000007522 -0.000513302 ------------------------------------------------------------------- Cartesian Forces: Max 0.016691069 RMS 0.004782222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009330784 at pt 15 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06263 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695352 -0.609851 1.501678 2 6 0 0.537542 -0.323101 0.882445 3 6 0 0.802442 0.985038 0.361160 4 6 0 -0.180038 1.986264 0.486258 5 1 0 1.255299 -2.379147 0.961857 6 1 0 -1.180967 0.126308 2.134252 7 6 0 1.465178 -1.385987 0.567184 8 6 0 1.964943 1.182580 -0.471249 9 1 0 -0.111406 2.900952 -0.094996 10 6 0 2.820245 0.153972 -0.742063 11 6 0 2.561053 -1.154406 -0.212074 12 1 0 2.140760 2.179495 -0.875223 13 1 0 3.701740 0.296214 -1.362981 14 1 0 3.259801 -1.955824 -0.453491 15 8 0 -1.648166 1.178810 -0.390118 16 8 0 -1.766919 -1.364690 -1.135603 17 16 0 -2.004942 -0.271145 -0.238458 18 1 0 -0.813357 2.066619 1.367292 19 1 0 -0.895440 -1.619174 1.843438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409149 0.000000 3 C 2.467354 1.432878 0.000000 4 C 2.834861 2.450521 1.408321 0.000000 5 H 2.688281 2.179175 3.447268 4.619870 0.000000 6 H 1.085311 2.173076 2.795564 2.679026 3.686083 7 C 2.478620 1.445553 2.470511 3.753047 1.089120 8 C 3.765955 2.477305 1.443377 2.482674 3.904265 9 H 3.900781 3.430895 2.171156 1.085919 5.555561 10 C 4.239955 2.842069 2.445261 3.723945 3.430610 11 C 3.719901 2.446148 2.828168 4.226708 2.140817 12 H 4.633966 3.452925 2.178639 2.697605 4.994008 13 H 5.325565 3.929076 3.442830 4.619974 4.306681 14 H 4.612761 3.444010 3.918028 5.315607 2.490068 15 O 2.772374 2.941508 2.570495 1.890878 4.787170 16 O 2.945045 3.235423 3.789873 4.046915 3.816053 17 S 2.204047 2.779091 3.133519 2.991887 4.063693 18 H 2.682438 2.787609 2.189274 1.088012 4.920218 19 H 1.084236 2.157950 3.444107 3.918281 2.445490 6 7 8 9 10 6 H 0.000000 7 C 3.427072 0.000000 8 C 4.219134 2.815252 0.000000 9 H 3.716470 4.615403 2.721322 0.000000 10 C 4.927844 2.433476 1.364887 4.069296 0.000000 11 C 4.598716 1.364483 2.425701 4.858155 1.435243 12 H 4.930150 3.905075 1.089929 2.490282 2.140602 13 H 6.008355 3.399639 2.144130 4.788792 1.087569 14 H 5.545458 2.141766 3.395078 5.922992 2.174333 15 O 2.774613 4.145784 3.614022 2.326908 4.597918 16 O 3.641204 3.653271 4.566919 4.692471 4.848018 17 S 2.542962 3.732783 4.234088 3.697061 4.869986 18 H 2.118530 4.213357 3.446840 1.824043 4.616346 19 H 1.792430 2.693644 4.624867 4.980339 4.861602 11 12 13 14 15 11 C 0.000000 12 H 3.425100 0.000000 13 H 2.174868 2.494257 0.000000 14 H 1.090322 4.304763 2.468635 0.000000 15 O 4.815924 3.948754 5.508805 5.823924 0.000000 16 O 4.430403 5.281951 5.719837 5.107116 2.653157 17 S 4.650716 4.857772 5.844028 5.531898 1.500886 18 H 4.925042 3.710582 5.565503 6.007155 2.138598 19 H 4.048269 5.571312 5.923166 4.759752 3.658426 16 17 18 19 16 O 0.000000 17 S 1.434351 0.000000 18 H 4.352889 3.076272 0.000000 19 H 3.114309 2.717070 3.717327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961910 0.8255537 0.6976367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6211470725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125945017955E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013211144 0.000756701 -0.013403177 2 6 0.002621755 0.000381896 -0.004347183 3 6 0.000877859 -0.005395797 -0.002760264 4 6 -0.022589864 -0.010190683 -0.013073545 5 1 -0.000032404 0.000088173 0.000017848 6 1 0.000656014 -0.000349809 0.000620996 7 6 -0.001196518 0.001666901 0.001633229 8 6 -0.002681378 0.000265090 0.002291778 9 1 -0.001397737 -0.000872389 -0.001208888 10 6 0.000315790 -0.001714165 0.001102346 11 6 0.001316816 0.001845715 -0.000636401 12 1 -0.000166715 -0.000038728 0.000106666 13 1 -0.000049744 0.000121356 0.000039773 14 1 -0.000063864 -0.000006135 0.000007745 15 8 0.023194688 0.014691904 0.011756946 16 8 0.002493150 0.001309613 0.000657118 17 16 0.009173936 -0.003108873 0.017155340 18 1 0.001067765 0.000534354 0.000704208 19 1 -0.000328405 0.000014877 -0.000664535 ------------------------------------------------------------------- Cartesian Forces: Max 0.023194688 RMS 0.006660510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 71 Maximum DWI gradient std dev = 0.005949795 at pt 12 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32833 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706810 -0.609228 1.490050 2 6 0 0.539897 -0.322817 0.878627 3 6 0 0.803254 0.980323 0.358697 4 6 0 -0.199847 1.977301 0.474655 5 1 0 1.255002 -2.378281 0.961994 6 1 0 -1.174412 0.123161 2.141209 7 6 0 1.464147 -1.384544 0.568631 8 6 0 1.962641 1.182845 -0.469197 9 1 0 -0.125471 2.892152 -0.107214 10 6 0 2.820535 0.152432 -0.741088 11 6 0 2.562231 -1.152779 -0.212643 12 1 0 2.139104 2.179115 -0.874165 13 1 0 3.701155 0.297460 -1.362630 14 1 0 3.259134 -1.955972 -0.453466 15 8 0 -1.632933 1.188742 -0.382401 16 8 0 -1.765272 -1.363909 -1.135198 17 16 0 -2.002019 -0.272251 -0.232861 18 1 0 -0.803211 2.072576 1.376166 19 1 0 -0.898735 -1.619025 1.836719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417797 0.000000 3 C 2.467170 1.427536 0.000000 4 C 2.824566 2.449685 1.419022 0.000000 5 H 2.693901 2.177902 3.442131 4.617920 0.000000 6 H 1.085842 2.175285 2.797006 2.676754 3.681007 7 C 2.482576 1.441388 2.464437 3.752294 1.089032 8 C 3.765122 2.471406 1.438959 2.489653 3.902650 9 H 3.892154 3.427918 2.175934 1.086764 5.552150 10 C 4.242672 2.837366 2.442202 3.732410 3.428686 11 C 3.725754 2.443264 2.823217 4.230704 2.142540 12 H 4.632882 3.448102 2.177509 2.707533 4.992292 13 H 5.328229 3.924478 3.439055 4.627667 4.306638 14 H 4.617324 3.440336 3.913155 5.319454 2.489662 15 O 2.756169 2.931927 2.554931 1.846648 4.782387 16 O 2.929473 3.233136 3.784768 4.025651 3.814344 17 S 2.181637 2.774761 3.128649 2.967978 4.058476 18 H 2.685951 2.790948 2.192941 1.088966 4.921169 19 H 1.084761 2.160500 3.440629 3.908609 2.445444 6 7 8 9 10 6 H 0.000000 7 C 3.421720 0.000000 8 C 4.216427 2.813728 0.000000 9 H 3.717929 4.612350 2.722677 0.000000 10 C 4.926265 2.432580 1.368085 4.072691 0.000000 11 C 4.596862 1.367440 2.424967 4.857604 1.431625 12 H 4.929382 3.903446 1.089813 2.494981 2.142313 13 H 6.006531 3.400457 2.145823 4.790778 1.087584 14 H 5.541792 2.143172 3.396072 5.922815 2.172662 15 O 2.777465 4.137411 3.596627 2.291239 4.586499 16 O 3.646277 3.651384 4.563644 4.675441 4.846053 17 S 2.545092 3.727451 4.229857 3.681123 4.867820 18 H 2.126805 4.212446 3.441936 1.825227 4.615328 19 H 1.789951 2.691884 4.621169 4.972678 4.859641 11 12 13 14 15 11 C 0.000000 12 H 3.423181 0.000000 13 H 2.173202 2.493839 0.000000 14 H 1.090315 4.304695 2.469801 0.000000 15 O 4.807384 3.930768 5.496156 5.816063 0.000000 16 O 4.429781 5.278760 5.717840 5.104894 2.664628 17 S 4.648453 4.854829 5.841844 5.528409 1.514294 18 H 4.924777 3.705746 5.562495 6.006612 2.135921 19 H 4.049142 5.568054 5.921801 4.758818 3.653368 16 17 18 19 16 O 0.000000 17 S 1.435959 0.000000 18 H 4.363707 3.086150 0.000000 19 H 3.106165 2.704478 3.721445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025529 0.8280726 0.6989667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8770879618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166395751580E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016416420 0.000962733 -0.016689234 2 6 0.003278541 0.000036117 -0.005421277 3 6 0.001124968 -0.006455120 -0.003758849 4 6 -0.028957176 -0.013179062 -0.016743206 5 1 -0.000033022 0.000100344 0.000013733 6 1 0.000821967 -0.000443220 0.000758415 7 6 -0.001496187 0.002067365 0.002143145 8 6 -0.003283857 0.000459619 0.003038547 9 1 -0.001647824 -0.001034357 -0.001413300 10 6 0.000450135 -0.002273095 0.001430323 11 6 0.001780737 0.002342553 -0.000838320 12 1 -0.000201750 -0.000047451 0.000127541 13 1 -0.000073488 0.000151205 0.000031323 14 1 -0.000088488 -0.000017709 -0.000001017 15 8 0.029502885 0.019756972 0.014922135 16 8 0.003219929 0.001463270 0.000786523 17 16 0.011034141 -0.004639114 0.021601165 18 1 0.001388416 0.000733407 0.000834446 19 1 -0.000403504 0.000015542 -0.000822093 ------------------------------------------------------------------- Cartesian Forces: Max 0.029502885 RMS 0.008485890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003293 at pt 27 Maximum DWI gradient std dev = 0.004626173 at pt 12 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59404 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717991 -0.608616 1.478652 2 6 0 0.542149 -0.322888 0.874892 3 6 0 0.804021 0.975935 0.356030 4 6 0 -0.219790 1.968176 0.462998 5 1 0 1.254795 -2.377528 0.962082 6 1 0 -1.167980 0.119846 2.147550 7 6 0 1.463129 -1.383149 0.570124 8 6 0 1.960412 1.183202 -0.467073 9 1 0 -0.138537 2.883916 -0.118441 10 6 0 2.820857 0.150848 -0.740088 11 6 0 2.563483 -1.151164 -0.213219 12 1 0 2.137523 2.178766 -0.873167 13 1 0 3.700505 0.298692 -1.362414 14 1 0 3.258419 -1.956175 -0.453509 15 8 0 -1.617699 1.199161 -0.374708 16 8 0 -1.763590 -1.363180 -1.134797 17 16 0 -1.999228 -0.273510 -0.227290 18 1 0 -0.792543 2.078867 1.383894 19 1 0 -0.902046 -1.618940 1.830026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426225 0.000000 3 C 2.467307 1.422932 0.000000 4 C 2.814182 2.449323 1.429746 0.000000 5 H 2.699588 2.176468 3.437471 4.616127 0.000000 6 H 1.086542 2.177203 2.798432 2.674529 3.675874 7 C 2.486485 1.437095 2.458767 3.751676 1.088955 8 C 3.764346 2.465897 1.434468 2.496898 3.901176 9 H 3.883846 3.425439 2.180351 1.087774 5.549027 10 C 4.245354 2.832860 2.439236 3.741073 3.426749 11 C 3.731603 2.440455 2.818564 4.234874 2.144287 12 H 4.631901 3.443719 2.176224 2.717831 4.990707 13 H 5.330851 3.920091 3.435306 4.635517 4.306615 14 H 4.621796 3.436627 3.908542 5.323388 2.489166 15 O 2.740890 2.922853 2.539397 1.802023 4.778172 16 O 2.914234 3.230710 3.779769 4.004273 3.812670 17 S 2.159654 2.770531 3.124033 2.944157 4.053414 18 H 2.690187 2.794443 2.195901 1.090114 4.922293 19 H 1.085400 2.162806 3.437544 3.898929 2.445557 6 7 8 9 10 6 H 0.000000 7 C 3.416138 0.000000 8 C 4.213528 2.812334 0.000000 9 H 3.719482 4.609479 2.723888 0.000000 10 C 4.924452 2.431712 1.371370 4.076042 0.000000 11 C 4.594836 1.370483 2.424335 4.857136 1.427958 12 H 4.928512 3.901939 1.089692 2.499460 2.144086 13 H 6.004497 3.401344 2.147537 4.792609 1.087625 14 H 5.537905 2.144587 3.397160 5.922674 2.170975 15 O 2.780099 4.129471 3.579339 2.256545 4.575286 16 O 3.650743 3.649503 4.560494 4.659571 4.844092 17 S 2.546678 3.722242 4.225903 3.666519 4.865826 18 H 2.135857 4.211393 3.436140 1.825606 4.613590 19 H 1.787434 2.690168 4.617611 4.965398 4.857740 11 12 13 14 15 11 C 0.000000 12 H 3.421316 0.000000 13 H 2.171531 2.493382 0.000000 14 H 1.090284 4.304679 2.471027 0.000000 15 O 4.799207 3.912771 5.483584 5.808518 0.000000 16 O 4.429201 5.275652 5.715764 5.102585 2.676679 17 S 4.646376 4.852167 5.839767 5.524979 1.528416 18 H 4.924102 3.699945 5.558661 6.005657 2.132474 19 H 4.050131 5.564962 5.920512 4.757913 3.648931 16 17 18 19 16 O 0.000000 17 S 1.437524 0.000000 18 H 4.374291 3.096075 0.000000 19 H 3.098040 2.691940 3.726231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086625 0.8305327 0.7002174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1288770672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215831734065E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018857595 0.001077218 -0.019424514 2 6 0.003542992 -0.000571322 -0.006240716 3 6 0.001072875 -0.006999766 -0.004793515 4 6 -0.034222315 -0.015893694 -0.019903836 5 1 -0.000022966 0.000102308 0.000011548 6 1 0.000924851 -0.000530192 0.000801771 7 6 -0.001690753 0.002322550 0.002577893 8 6 -0.003717595 0.000675851 0.003666286 9 1 -0.001816449 -0.001149178 -0.001547658 10 6 0.000565733 -0.002677820 0.001739937 11 6 0.002193549 0.002711245 -0.000951634 12 1 -0.000227566 -0.000050045 0.000143637 13 1 -0.000096470 0.000179017 0.000022723 14 1 -0.000107976 -0.000029408 -0.000008393 15 8 0.034814944 0.024251939 0.017545716 16 8 0.003906945 0.001695009 0.000944555 17 16 0.012578863 -0.006015025 0.025557725 18 1 0.001653025 0.000894350 0.000844354 19 1 -0.000494092 0.000006964 -0.000985880 ------------------------------------------------------------------- Cartesian Forces: Max 0.034814944 RMS 0.010030039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005437 at pt 28 Maximum DWI gradient std dev = 0.003865351 at pt 25 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85976 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728877 -0.608047 1.467349 2 6 0 0.544139 -0.323346 0.871251 3 6 0 0.804570 0.971943 0.353129 4 6 0 -0.239738 1.958818 0.451253 5 1 0 1.254716 -2.376892 0.962160 6 1 0 -1.161902 0.116379 2.153018 7 6 0 1.462162 -1.381832 0.571643 8 6 0 1.958271 1.183635 -0.464912 9 1 0 -0.150787 2.876103 -0.128895 10 6 0 2.821194 0.149293 -0.739050 11 6 0 2.564786 -1.149590 -0.213756 12 1 0 2.136002 2.178466 -0.872199 13 1 0 3.699803 0.299944 -1.362276 14 1 0 3.257690 -1.956418 -0.453585 15 8 0 -1.602452 1.209940 -0.367042 16 8 0 -1.761847 -1.362419 -1.134372 17 16 0 -1.996499 -0.274866 -0.221659 18 1 0 -0.781644 2.085256 1.390230 19 1 0 -0.905595 -1.618961 1.823075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434209 0.000000 3 C 2.467653 1.419172 0.000000 4 C 2.803659 2.449313 1.440183 0.000000 5 H 2.705303 2.174910 3.433402 4.614412 0.000000 6 H 1.087403 2.178729 2.799750 2.672259 3.670774 7 C 2.490318 1.432803 2.453658 3.751120 1.088890 8 C 3.763578 2.460913 1.430046 2.504298 3.899856 9 H 3.875756 3.423403 2.184234 1.088989 5.546152 10 C 4.247912 2.828681 2.436469 3.749734 3.424847 11 C 3.737325 2.437813 2.814360 4.239079 2.146004 12 H 4.630946 3.439870 2.174819 2.728353 4.989270 13 H 5.333332 3.916037 3.431701 4.643353 4.306612 14 H 4.626100 3.432997 3.904342 5.327270 2.488581 15 O 2.726389 2.914135 2.523696 1.757104 4.774468 16 O 2.899148 3.227966 3.774706 3.982667 3.811070 17 S 2.137901 2.766160 3.119439 2.920336 4.048498 18 H 2.694924 2.797929 2.197981 1.091479 4.923492 19 H 1.086148 2.164790 3.434849 3.889185 2.445930 6 7 8 9 10 6 H 0.000000 7 C 3.410439 0.000000 8 C 4.210472 2.811084 0.000000 9 H 3.720962 4.606775 2.724974 0.000000 10 C 4.922417 2.430890 1.374646 4.079272 0.000000 11 C 4.592657 1.373524 2.423815 4.856722 1.424351 12 H 4.927505 3.900572 1.089568 2.503718 2.145870 13 H 6.002263 3.402272 2.149210 4.794254 1.087686 14 H 5.533864 2.145964 3.398316 5.922534 2.169340 15 O 2.782204 4.121925 3.562164 2.222643 4.564209 16 O 3.654273 3.647615 4.557394 4.644520 4.842088 17 S 2.547295 3.717127 4.222156 3.652925 4.863925 18 H 2.145441 4.210161 3.429520 1.825147 4.611099 19 H 1.784926 2.688602 4.614234 4.958379 4.855940 11 12 13 14 15 11 C 0.000000 12 H 3.419555 0.000000 13 H 2.169911 2.492888 0.000000 14 H 1.090231 4.304728 2.472318 0.000000 15 O 4.791320 3.894774 5.471059 5.801231 0.000000 16 O 4.428610 5.272554 5.713581 5.100202 2.689095 17 S 4.644408 4.849701 5.837745 5.521585 1.543068 18 H 4.922966 3.693228 5.554007 6.004249 2.127889 19 H 4.051238 5.562037 5.919319 4.757099 3.644846 16 17 18 19 16 O 0.000000 17 S 1.439055 0.000000 18 H 4.384162 3.105517 0.000000 19 H 3.089575 2.679104 3.731480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146343 0.8329704 0.7014145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3824460217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272213900052E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.020340116 0.001074155 -0.021451773 2 6 0.003334987 -0.001337832 -0.006765516 3 6 0.000645701 -0.007021189 -0.005767286 4 6 -0.037728654 -0.018041413 -0.022221666 5 1 -0.000001699 0.000094364 0.000014163 6 1 0.000948333 -0.000601479 0.000744589 7 6 -0.001741118 0.002394329 0.002885272 8 6 -0.003939724 0.000878429 0.004099430 9 1 -0.001888404 -0.001209232 -0.001608906 10 6 0.000644570 -0.002849400 0.002011601 11 6 0.002502337 0.002904933 -0.000940308 12 1 -0.000242010 -0.000045454 0.000156489 13 1 -0.000115290 0.000203626 0.000018078 14 1 -0.000118526 -0.000038695 -0.000011766 15 8 0.038522712 0.027596046 0.019315509 16 8 0.004515140 0.002047469 0.001138443 17 16 0.013778557 -0.007026787 0.028800786 18 1 0.001820948 0.000989805 0.000731537 19 1 -0.000597745 -0.000011675 -0.001148678 ------------------------------------------------------------------- Cartesian Forces: Max 0.038522712 RMS 0.011134844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006597 at pt 28 Maximum DWI gradient std dev = 0.003246436 at pt 24 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12547 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739503 -0.607548 1.455996 2 6 0 0.545762 -0.324190 0.867671 3 6 0 0.804770 0.968346 0.349962 4 6 0 -0.259558 1.949209 0.439410 5 1 0 1.254800 -2.376375 0.962270 6 1 0 -1.156335 0.112757 2.157452 7 6 0 1.461273 -1.380618 0.573175 8 6 0 1.956220 1.184133 -0.462738 9 1 0 -0.162301 2.868633 -0.138749 10 6 0 2.821537 0.147824 -0.737957 11 6 0 2.566124 -1.148075 -0.214215 12 1 0 2.134533 2.178234 -0.871223 13 1 0 3.699060 0.301247 -1.362160 14 1 0 3.256977 -1.956683 -0.453658 15 8 0 -1.587219 1.220971 -0.359431 16 8 0 -1.760012 -1.361550 -1.133895 17 16 0 -1.993764 -0.276278 -0.215878 18 1 0 -0.770746 2.091562 1.395036 19 1 0 -0.909548 -1.619128 1.815642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441639 0.000000 3 C 2.468103 1.416248 0.000000 4 C 2.792992 2.449549 1.450133 0.000000 5 H 2.711044 2.173280 3.429957 4.612737 0.000000 6 H 1.088407 2.179815 2.800891 2.669913 3.665762 7 C 2.494078 1.428611 2.449174 3.750587 1.088833 8 C 3.762789 2.456505 1.425792 2.511749 3.898699 9 H 3.867843 3.421747 2.187499 1.090443 5.543512 10 C 4.250297 2.824888 2.433963 3.758235 3.423013 11 C 3.742853 2.435391 2.810677 4.243216 2.147652 12 H 4.629969 3.436578 2.173336 2.738957 4.987994 13 H 5.335612 3.912366 3.428309 4.651032 4.306627 14 H 4.630204 3.429523 3.900631 5.331002 2.487912 15 O 2.712541 2.905668 2.507721 1.712064 4.771253 16 O 2.884007 3.224744 3.769397 3.960780 3.809576 17 S 2.116147 2.761443 3.114652 2.896493 4.043712 18 H 2.699980 2.801279 2.199101 1.093068 4.924692 19 H 1.086993 2.166435 3.432510 3.879372 2.446645 6 7 8 9 10 6 H 0.000000 7 C 3.404699 0.000000 8 C 4.207285 2.809989 0.000000 9 H 3.722297 4.604233 2.725920 0.000000 10 C 4.920172 2.430128 1.377845 4.082296 0.000000 11 C 4.590339 1.376501 2.423416 4.856331 1.420879 12 H 4.926346 3.899358 1.089446 2.507711 2.147626 13 H 5.999839 3.403217 2.150800 4.795656 1.087757 14 H 5.529720 2.147275 3.399526 5.922356 2.167806 15 O 2.783613 4.114769 3.545136 2.189494 4.553247 16 O 3.656634 3.645700 4.554265 4.630059 4.839996 17 S 2.546632 3.712069 4.218544 3.640148 4.862053 18 H 2.155373 4.208730 3.422148 1.823880 4.607850 19 H 1.782459 2.687267 4.611064 4.951567 4.854275 11 12 13 14 15 11 C 0.000000 12 H 3.417933 0.000000 13 H 2.168376 2.492357 0.000000 14 H 1.090163 4.304855 2.473673 0.000000 15 O 4.783694 3.876818 5.458581 5.794186 0.000000 16 O 4.427960 5.269397 5.711257 5.097752 2.701678 17 S 4.642479 4.847365 5.835730 5.518204 1.558089 18 H 4.921346 3.685660 5.548561 6.002375 2.121959 19 H 4.052470 5.559283 5.918238 4.756427 3.640925 16 17 18 19 16 O 0.000000 17 S 1.440559 0.000000 18 H 4.392963 3.114079 0.000000 19 H 3.080488 2.665679 3.737030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205719 0.8354168 0.7025774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6424703958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332874611888E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020883163 0.000943609 -0.022735722 2 6 0.002708823 -0.002128813 -0.007040905 3 6 -0.000109068 -0.006655111 -0.006606122 4 6 -0.039120889 -0.019353755 -0.023483357 5 1 0.000029085 0.000078742 0.000023310 6 1 0.000896071 -0.000652864 0.000605885 7 6 -0.001648896 0.002285703 0.003048140 8 6 -0.003960085 0.001041847 0.004313857 9 1 -0.001857124 -0.001210314 -0.001602059 10 6 0.000681226 -0.002774034 0.002238262 11 6 0.002686222 0.002924097 -0.000799734 12 1 -0.000244846 -0.000034295 0.000168289 13 1 -0.000127612 0.000224212 0.000020364 14 1 -0.000118077 -0.000043432 -0.000009488 15 8 0.040244383 0.029447876 0.020026850 16 8 0.005028280 0.002530053 0.001365943 17 16 0.014624448 -0.007595792 0.031239594 18 1 0.001876714 0.001011939 0.000526160 19 1 -0.000705492 -0.000039670 -0.001299268 ------------------------------------------------------------------- Cartesian Forces: Max 0.040244383 RMS 0.011718276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007097 at pt 19 Maximum DWI gradient std dev = 0.002860034 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39119 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749953 -0.607154 1.444427 2 6 0 0.546945 -0.325405 0.864085 3 6 0 0.804522 0.965088 0.346484 4 6 0 -0.279094 1.939396 0.427481 5 1 0 1.255086 -2.375978 0.962455 6 1 0 -1.151384 0.108946 2.160763 7 6 0 1.460482 -1.379525 0.574720 8 6 0 1.954249 1.184688 -0.460558 9 1 0 -0.173072 2.861478 -0.148144 10 6 0 2.821880 0.146484 -0.736786 11 6 0 2.567494 -1.146624 -0.214564 12 1 0 2.133107 2.178088 -0.870194 13 1 0 3.698288 0.302631 -1.362011 14 1 0 3.256315 -1.956948 -0.453695 15 8 0 -1.572069 1.232156 -0.351931 16 8 0 -1.758041 -1.360495 -1.133338 17 16 0 -1.990964 -0.277726 -0.209840 18 1 0 -0.760013 2.097663 1.398259 19 1 0 -0.914047 -1.619485 1.807528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448491 0.000000 3 C 2.468566 1.414082 0.000000 4 C 2.782230 2.449956 1.459473 0.000000 5 H 2.716839 2.171633 3.427119 4.611113 0.000000 6 H 1.089534 2.180449 2.801813 2.667528 3.660859 7 C 2.497793 1.424588 2.445318 3.750072 1.088782 8 C 3.761965 2.452665 1.421764 2.519131 3.897710 9 H 3.860114 3.420417 2.190124 1.092163 5.541120 10 C 4.252488 2.821488 2.431731 3.766443 3.421268 11 C 3.748164 2.433208 2.807520 4.247211 2.149209 12 H 4.628940 3.433819 2.171823 2.749482 4.986887 13 H 5.337664 3.909078 3.425154 4.658417 4.306661 14 H 4.634112 3.426246 3.897418 5.334518 2.487164 15 O 2.699230 2.897398 2.491445 1.667170 4.768548 16 O 2.868560 3.220880 3.763634 3.938619 3.808213 17 S 2.094095 2.756188 3.109474 2.872684 4.039032 18 H 2.705230 2.804415 2.199256 1.094871 4.925852 19 H 1.087925 2.167770 3.430473 3.869538 2.447768 6 7 8 9 10 6 H 0.000000 7 C 3.398959 0.000000 8 C 4.203987 2.809056 0.000000 9 H 3.723517 4.601862 2.726669 0.000000 10 C 4.917726 2.429435 1.380925 4.085026 0.000000 11 C 4.587885 1.379379 2.423139 4.855924 1.417588 12 H 4.925032 3.898309 1.089328 2.511343 2.149331 13 H 5.997230 3.404167 2.152281 4.796728 1.087833 14 H 5.525498 2.148505 3.400780 5.922102 2.166403 15 O 2.784279 4.108032 3.528310 2.157176 4.542421 16 O 3.657648 3.643722 4.551010 4.616036 4.837759 17 S 2.544439 3.707017 4.215000 3.628104 4.860154 18 H 2.165543 4.207095 3.414080 1.821888 4.603855 19 H 1.780050 2.686221 4.608115 4.944969 4.852765 11 12 13 14 15 11 C 0.000000 12 H 3.416468 0.000000 13 H 2.166950 2.491789 0.000000 14 H 1.090084 4.305066 2.475092 0.000000 15 O 4.776343 3.858979 5.446186 5.787403 0.000000 16 O 4.427204 5.266104 5.708748 5.095236 2.714226 17 S 4.640533 4.845107 5.833687 5.514815 1.573343 18 H 4.919238 3.677295 5.542353 6.000042 2.114640 19 H 4.053836 5.556699 5.917275 4.755936 3.637048 16 17 18 19 16 O 0.000000 17 S 1.442043 0.000000 18 H 4.400443 3.121490 0.000000 19 H 3.070520 2.651385 3.742782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265730 0.8378997 0.7037206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9125911037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394867186432E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020608797 0.000686805 -0.023300064 2 6 0.001783114 -0.002832665 -0.007145433 3 6 -0.001067898 -0.006080623 -0.007263463 4 6 -0.038246302 -0.019593127 -0.023557842 5 1 0.000066450 0.000058272 0.000039858 6 1 0.000783380 -0.000684698 0.000415141 7 6 -0.001440778 0.002024501 0.003071720 8 6 -0.003814693 0.001149888 0.004318302 9 1 -0.001722722 -0.001150315 -0.001535291 10 6 0.000678498 -0.002480581 0.002421004 11 6 0.002747176 0.002797423 -0.000544255 12 1 -0.000236915 -0.000018012 0.000181114 13 1 -0.000131879 0.000240250 0.000031372 14 1 -0.000105859 -0.000042025 -0.000000558 15 8 0.039757373 0.029646091 0.019549026 16 8 0.005446861 0.003127424 0.001616841 17 16 0.015093060 -0.007740101 0.032854736 18 1 0.001825407 0.000967724 0.000273574 19 1 -0.000805478 -0.000076231 -0.001425781 ------------------------------------------------------------------- Cartesian Forces: Max 0.039757373 RMS 0.011748213 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= -0.0024049455 Current lowest Hessian eigenvalue = 0.0002593681 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007311 at pt 19 Maximum DWI gradient std dev = 0.002621227 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65691 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760365 -0.606911 1.432423 2 6 0 0.547625 -0.326988 0.860378 3 6 0 0.803746 0.962069 0.342623 4 6 0 -0.298139 1.929492 0.415502 5 1 0 1.255620 -2.375703 0.962771 6 1 0 -1.147119 0.104873 2.162891 7 6 0 1.459800 -1.378568 0.576285 8 6 0 1.952337 1.185297 -0.458368 9 1 0 -0.183016 2.854659 -0.157208 10 6 0 2.822222 0.145306 -0.735498 11 6 0 2.568904 -1.145229 -0.214764 12 1 0 2.131719 2.178048 -0.869048 13 1 0 3.697499 0.304139 -1.361763 14 1 0 3.255744 -1.957188 -0.453655 15 8 0 -1.557125 1.243406 -0.344646 16 8 0 -1.755870 -1.359162 -1.132665 17 16 0 -1.988035 -0.279206 -0.203401 18 1 0 -0.749532 2.103495 1.399918 19 1 0 -0.919232 -1.620098 1.798505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454796 0.000000 3 C 2.468968 1.412564 0.000000 4 C 2.771484 2.450496 1.468117 0.000000 5 H 2.722755 2.170017 3.424835 4.609596 0.000000 6 H 1.090779 2.180642 2.802505 2.665215 3.656050 7 C 2.501511 1.420772 2.442046 3.749594 1.088733 8 C 3.761097 2.449349 1.417984 2.526284 3.896893 9 H 3.852626 3.419385 2.192128 1.094159 5.539018 10 C 4.254485 2.818452 2.429752 3.774224 3.419627 11 C 3.753271 2.431258 2.804848 4.251009 2.150667 12 H 4.627841 3.431541 2.170314 2.759720 4.985956 13 H 5.339479 3.906141 3.422223 4.665357 4.306714 14 H 4.637853 3.423178 3.894666 5.337771 2.486346 15 O 2.686349 2.889324 2.474915 1.622833 4.766427 16 O 2.852470 3.216162 3.757156 3.916254 3.807004 17 S 2.071348 2.750179 3.103699 2.849059 4.034421 18 H 2.710622 2.807305 2.198498 1.096863 4.926961 19 H 1.088946 2.168845 3.428678 3.859799 2.449362 6 7 8 9 10 6 H 0.000000 7 C 3.393220 0.000000 8 C 4.200588 2.808292 0.000000 9 H 3.724738 4.599681 2.727123 0.000000 10 C 4.915075 2.428819 1.383865 4.087355 0.000000 11 C 4.585283 1.382142 2.422984 4.855459 1.414502 12 H 4.923564 3.897432 1.089216 2.514462 2.150969 13 H 5.994432 3.405118 2.153637 4.797343 1.087908 14 H 5.521197 2.149650 3.402074 5.921725 2.165147 15 O 2.784260 4.101792 3.511785 2.125900 4.531807 16 O 3.657139 3.641623 4.547499 4.602355 4.835296 17 S 2.540471 3.701901 4.211450 3.616814 4.858180 18 H 2.175934 4.205268 3.405349 1.819293 4.599122 19 H 1.777705 2.685508 4.605391 4.938652 4.851423 11 12 13 14 15 11 C 0.000000 12 H 3.415171 0.000000 13 H 2.165641 2.491178 0.000000 14 H 1.089998 4.305364 2.476572 0.000000 15 O 4.769336 3.841370 5.433951 5.780952 0.000000 16 O 4.426282 5.262574 5.705987 5.092639 2.726505 17 S 4.638515 4.842887 5.831586 5.511395 1.588704 18 H 4.916647 3.668156 5.535399 5.997259 2.106054 19 H 4.055348 5.554283 5.916434 4.755658 3.633134 16 17 18 19 16 O 0.000000 17 S 1.443515 0.000000 18 H 4.406436 3.127584 0.000000 19 H 3.059381 2.635899 3.748708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327385 0.8404486 0.7048537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1957381629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455166179801E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019648883 0.000310214 -0.023173028 2 6 0.000684028 -0.003381166 -0.007153341 3 6 -0.002079373 -0.005451997 -0.007709809 4 6 -0.035064575 -0.018562403 -0.022363991 5 1 0.000107089 0.000035807 0.000064004 6 1 0.000629579 -0.000700185 0.000202345 7 6 -0.001152673 0.001646801 0.002969185 8 6 -0.003541249 0.001191691 0.004132621 9 1 -0.001490450 -0.001029142 -0.001417102 10 6 0.000644286 -0.002016118 0.002563055 11 6 0.002697946 0.002562669 -0.000194642 12 1 -0.000219238 0.000001825 0.000196568 13 1 -0.000126889 0.000251232 0.000052170 14 1 -0.000081671 -0.000033260 0.000015985 15 8 0.036936249 0.028138312 0.017798776 16 8 0.005780240 0.003809716 0.001874250 17 16 0.015126608 -0.007525715 0.033639351 18 1 0.001684114 0.000872290 0.000020945 19 1 -0.000885138 -0.000120569 -0.001517343 ------------------------------------------------------------------- Cartesian Forces: Max 0.036936249 RMS 0.011221250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002560229 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92261 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770938 -0.606888 1.419678 2 6 0 0.547717 -0.328965 0.856377 3 6 0 0.802352 0.959153 0.338255 4 6 0 -0.316372 1.919712 0.403547 5 1 0 1.256469 -2.375554 0.963300 6 1 0 -1.143602 0.100391 2.163768 7 6 0 1.459237 -1.377768 0.577889 8 6 0 1.950451 1.185958 -0.456149 9 1 0 -0.191947 2.848253 -0.166071 10 6 0 2.822567 0.144329 -0.734035 11 6 0 2.570376 -1.143873 -0.214762 12 1 0 2.130360 2.178143 -0.867691 13 1 0 3.696715 0.305827 -1.361321 14 1 0 3.255327 -1.957360 -0.453470 15 8 0 -1.542605 1.254612 -0.337754 16 8 0 -1.753393 -1.357419 -1.131832 17 16 0 -1.984908 -0.280733 -0.196348 18 1 0 -0.739311 2.109056 1.400071 19 1 0 -0.925279 -1.621077 1.788256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460617 0.000000 3 C 2.469251 1.411573 0.000000 4 C 2.760952 2.451174 1.475968 0.000000 5 H 2.728890 2.168476 3.423036 4.608303 0.000000 6 H 1.092151 2.180408 2.802982 2.663196 3.651269 7 C 2.505304 1.417184 2.439287 3.749207 1.088685 8 C 3.760184 2.446504 1.414443 2.532974 3.896257 9 H 3.845495 3.418657 2.193553 1.096419 5.537287 10 C 4.256299 2.815734 2.427964 3.781404 3.418101 11 C 3.758208 2.429519 2.802580 4.254547 2.152027 12 H 4.626660 3.429688 2.168835 2.769356 4.985215 13 H 5.341060 3.903502 3.419463 4.671643 4.306793 14 H 4.641473 3.420310 3.892296 5.340712 2.485470 15 O 2.673802 2.881512 2.458273 1.579725 4.765046 16 O 2.835262 3.210264 3.749599 3.893841 3.805975 17 S 2.047350 2.743128 3.097085 2.825923 4.029837 18 H 2.716199 2.809981 2.196920 1.098994 4.928045 19 H 1.090069 2.169717 3.427069 3.850373 2.451492 6 7 8 9 10 6 H 0.000000 7 C 3.387438 0.000000 8 C 4.197093 2.807707 0.000000 9 H 3.726197 4.597732 2.727130 0.000000 10 C 4.912198 2.428289 1.386650 4.089142 0.000000 11 C 4.582492 1.384785 2.422951 4.854881 1.411634 12 H 4.921953 3.896743 1.089111 2.516829 2.152536 13 H 5.991421 3.406073 2.154856 4.797316 1.087982 14 H 5.516780 2.150714 3.403405 5.921167 2.164046 15 O 2.783710 4.096203 3.495736 2.096054 4.521558 16 O 3.654864 3.639307 4.543542 4.588952 4.832483 17 S 2.534403 3.696629 4.207818 3.606408 4.856089 18 H 2.186645 4.203277 3.395951 1.816266 4.593641 19 H 1.775423 2.685164 4.602893 4.932756 4.850254 11 12 13 14 15 11 C 0.000000 12 H 3.414047 0.000000 13 H 2.164456 2.490523 0.000000 14 H 1.089909 4.305754 2.478110 0.000000 15 O 4.762821 3.824188 5.422025 5.774973 0.000000 16 O 4.425109 5.258660 5.702870 5.089929 2.738192 17 S 4.636374 4.840682 5.829413 5.507927 1.604030 18 H 4.913579 3.658214 5.527680 5.994038 2.096518 19 H 4.057020 5.552032 5.915710 4.755617 3.629133 16 17 18 19 16 O 0.000000 17 S 1.444985 0.000000 18 H 4.410820 3.132276 0.000000 19 H 3.046670 2.618777 3.754885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391857 0.8430981 0.7059817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4942535643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510805098165E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 -0.018093649 -0.000178793 -0.022347591 2 6 -0.000477682 -0.003745056 -0.007118120 3 6 -0.002990576 -0.004871284 -0.007918156 4 6 -0.029641755 -0.016137224 -0.019878453 5 1 0.000147621 0.000013846 0.000095421 6 1 0.000454496 -0.000703949 -0.000005413 7 6 -0.000821128 0.001187268 0.002751316 8 6 -0.003164867 0.001157718 0.003773395 9 1 -0.001171094 -0.000850133 -0.001255003 10 6 0.000590503 -0.001432682 0.002665149 11 6 0.002554314 0.002256259 0.000228912 12 1 -0.000192427 0.000023716 0.000215593 13 1 -0.000111122 0.000256321 0.000083531 14 1 -0.000045240 -0.000016167 0.000041662 15 8 0.031758056 0.024960100 0.014753935 16 8 0.006040178 0.004537301 0.002113725 17 16 0.014620756 -0.007029081 0.033553863 18 1 0.001474894 0.000744176 -0.000190527 19 1 -0.000931279 -0.000172337 -0.001563238 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553863 RMS 0.010163791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002786564 at pt 36 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.18826 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781932 -0.607212 1.405765 2 6 0 0.547074 -0.331422 0.851798 3 6 0 0.800224 0.956150 0.333175 4 6 0 -0.333236 1.910446 0.391769 5 1 0 1.257745 -2.375542 0.964177 6 1 0 -1.140912 0.095229 2.163285 7 6 0 1.458810 -1.377161 0.579559 8 6 0 1.948556 1.186669 -0.453883 9 1 0 -0.199509 2.842422 -0.174869 10 6 0 2.822927 0.143605 -0.732298 11 6 0 2.571952 -1.142525 -0.214466 12 1 0 2.129036 2.178422 -0.865965 13 1 0 3.695985 0.307784 -1.360528 14 1 0 3.255176 -1.957390 -0.453015 15 8 0 -1.528912 1.265616 -0.331576 16 8 0 -1.750428 -1.355058 -1.130766 17 16 0 -1.981509 -0.282343 -0.188357 18 1 0 -0.729290 2.114411 1.398801 19 1 0 -0.932422 -1.622622 1.776301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466013 0.000000 3 C 2.469365 1.410991 0.000000 4 C 2.751021 2.452049 1.482851 0.000000 5 H 2.735375 2.167051 3.421646 4.607447 0.000000 6 H 1.093675 2.179753 2.803301 2.661883 3.646385 7 C 2.509255 1.413841 2.436961 3.749007 1.088633 8 C 3.759237 2.444086 1.411122 2.538810 3.895826 9 H 3.838958 3.418292 2.194447 1.098882 5.536079 10 C 4.257939 2.813275 2.426271 3.787693 3.416712 11 C 3.763010 2.427949 2.800601 4.257731 2.153293 12 H 4.625392 3.428211 2.167401 2.777857 4.984692 13 H 5.342409 3.901104 3.416788 4.676932 4.306914 14 H 4.645028 3.417620 3.890193 5.343269 2.484555 15 O 2.661544 2.874130 2.441830 1.539050 4.764710 16 O 2.816248 3.202641 3.740405 3.871700 3.805166 17 S 2.021324 2.734604 3.089319 2.803867 4.025243 18 H 2.722141 2.812547 2.194662 1.101169 4.929188 19 H 1.091330 2.170440 3.425600 3.841682 2.454235 6 7 8 9 10 6 H 0.000000 7 C 3.381519 0.000000 8 C 4.193521 2.807326 0.000000 9 H 3.728308 4.596092 2.726453 0.000000 10 C 4.909048 2.427862 1.389253 4.090166 0.000000 11 C 4.579421 1.387305 2.423033 4.854108 1.408995 12 H 4.920224 3.896269 1.089017 2.518061 2.154027 13 H 5.988156 3.407041 2.155912 4.796358 1.088053 14 H 5.512156 2.151699 3.404757 5.920339 2.163104 15 O 2.782926 4.091567 3.480514 2.068379 4.511983 16 O 3.650426 3.636607 4.538836 4.575798 4.829114 17 S 2.525744 3.691086 4.204034 3.597202 4.853854 18 H 2.197946 4.201192 3.385853 1.813038 4.587364 19 H 1.773199 2.685225 4.600638 4.927560 4.849255 11 12 13 14 15 11 C 0.000000 12 H 3.413109 0.000000 13 H 2.163401 2.489821 0.000000 14 H 1.089820 4.306235 2.479699 0.000000 15 O 4.757094 3.807804 5.410706 5.769750 0.000000 16 O 4.423545 5.254126 5.699233 5.087065 2.748764 17 S 4.634069 4.838501 5.827192 5.504425 1.619114 18 H 4.910037 3.647368 5.519136 5.990389 2.086636 19 H 4.058853 5.549958 5.915092 4.755828 3.625032 16 17 18 19 16 O 0.000000 17 S 1.446462 0.000000 18 H 4.413462 3.135530 0.000000 19 H 3.031792 2.599387 3.761540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460587 0.8458892 0.7071014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8092921314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559109454624E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015969766 -0.000774567 -0.020748183 2 6 -0.001600413 -0.003919642 -0.007067274 3 6 -0.003655192 -0.004382896 -0.007850303 4 6 -0.022280989 -0.012359936 -0.016214523 5 1 0.000184312 -0.000005508 0.000132815 6 1 0.000278918 -0.000700837 -0.000181558 7 6 -0.000483097 0.000677029 0.002420806 8 6 -0.002694064 0.001038234 0.003248530 9 1 -0.000785669 -0.000623906 -0.001056540 10 6 0.000536016 -0.000787342 0.002721646 11 6 0.002333524 0.001910360 0.000707304 12 1 -0.000156324 0.000046047 0.000237866 13 1 -0.000082092 0.000253839 0.000126098 14 1 0.000004159 0.000009977 0.000079139 15 8 0.024431929 0.020300380 0.010541656 16 8 0.006235011 0.005257234 0.002298372 17 16 0.013411464 -0.006309920 0.032484681 18 1 0.001220514 0.000603240 -0.000330199 19 1 -0.000928242 -0.000231784 -0.001550336 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484681 RMS 0.008664082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003417810 at pt 36 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 3.45379 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793597 -0.608129 1.390193 2 6 0 0.545431 -0.334529 0.846188 3 6 0 0.797199 0.952804 0.327079 4 6 0 -0.347697 1.902424 0.380481 5 1 0 1.259634 -2.375694 0.965633 6 1 0 -1.139158 0.088901 2.161301 7 6 0 1.458542 -1.376830 0.581310 8 6 0 1.946633 1.187415 -0.451569 9 1 0 -0.205032 2.837493 -0.183716 10 6 0 2.823339 0.143227 -0.730128 11 6 0 2.573702 -1.141140 -0.213703 12 1 0 2.127789 2.178971 -0.863613 13 1 0 3.695441 0.310133 -1.359087 14 1 0 3.255527 -1.957132 -0.452019 15 8 0 -1.516845 1.276101 -0.326702 16 8 0 -1.746664 -1.351729 -1.129370 17 16 0 -1.977800 -0.284087 -0.178967 18 1 0 -0.719392 2.119703 1.396195 19 1 0 -0.940908 -1.625109 1.761978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470984 0.000000 3 C 2.469282 1.410705 0.000000 4 C 2.742485 2.453268 1.488428 0.000000 5 H 2.742315 2.165803 3.420598 4.607408 0.000000 6 H 1.095386 2.178682 2.803600 2.662065 3.641161 7 C 2.513428 1.410787 2.434995 3.749178 1.088576 8 C 3.758314 2.442100 1.408025 2.543127 3.895661 9 H 3.833525 3.418424 2.194865 1.101375 5.535663 10 C 4.259404 2.811029 2.424530 3.792585 3.415515 11 C 3.767663 2.426493 2.798751 4.260388 2.154468 12 H 4.624075 3.427092 2.166034 2.784292 4.984457 13 H 5.343520 3.898896 3.414087 4.680647 4.307104 14 H 4.648543 3.415084 3.888199 5.345321 2.483650 15 O 2.649744 2.867540 2.426263 1.503095 4.765981 16 O 2.794544 3.192370 3.728720 3.850490 3.804651 17 S 1.992387 2.724002 3.080033 2.784070 4.020685 18 H 2.728848 2.815234 2.191965 1.103196 4.930570 19 H 1.092782 2.171053 3.424264 3.834569 2.457626 6 7 8 9 10 6 H 0.000000 7 C 3.375319 0.000000 8 C 4.189979 2.807209 0.000000 9 H 3.731816 4.594917 2.724732 0.000000 10 C 4.905578 2.427574 1.391595 4.090069 0.000000 11 C 4.575912 1.389668 2.423213 4.853018 1.406631 12 H 4.918479 3.896077 1.088936 2.517532 2.155426 13 H 5.984599 3.408035 2.156744 4.794032 1.088122 14 H 5.507172 2.152597 3.406080 5.919112 2.162322 15 O 2.782490 4.088454 3.466863 2.044320 4.503705 16 O 3.643212 3.633235 4.532891 4.562946 4.824854 17 S 2.513820 3.685181 4.200096 3.589845 4.851527 18 H 2.210372 4.199187 3.375068 1.809947 4.580246 19 H 1.771043 2.685698 4.598692 4.923622 4.848418 11 12 13 14 15 11 C 0.000000 12 H 3.412383 0.000000 13 H 2.162498 2.489093 0.000000 14 H 1.089735 4.306803 2.481287 0.000000 15 O 4.752725 3.792995 5.400634 5.765851 0.000000 16 O 4.421352 5.248605 5.694828 5.084017 2.757279 17 S 4.631621 4.836451 5.825071 5.501032 1.633552 18 H 4.906051 3.635476 5.509708 5.986356 2.077491 19 H 4.060791 5.548121 5.914553 4.756268 3.620954 16 17 18 19 16 O 0.000000 17 S 1.447947 0.000000 18 H 4.414137 3.137344 0.000000 19 H 3.013946 2.576966 3.769148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535040 0.8488513 0.7081870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1377191599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598227661943E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013250299 -0.001467778 -0.018211444 2 6 -0.002558560 -0.003909316 -0.006993709 3 6 -0.003939735 -0.003969619 -0.007453423 4 6 -0.013877119 -0.007667887 -0.011824297 5 1 0.000212027 -0.000020477 0.000171988 6 1 0.000129616 -0.000695261 -0.000294590 7 6 -0.000182446 0.000150484 0.001971829 8 6 -0.002129116 0.000826926 0.002565635 9 1 -0.000378688 -0.000377762 -0.000834990 10 6 0.000513828 -0.000156936 0.002717396 11 6 0.002061499 0.001555789 0.001213958 12 1 -0.000110477 0.000065992 0.000260245 13 1 -0.000036129 0.000240750 0.000179701 14 1 0.000067279 0.000044780 0.000132395 15 8 0.015753931 0.014706836 0.005661880 16 8 0.006361259 0.005889061 0.002368226 17 16 0.011274783 -0.005386904 0.030213558 18 1 0.000943935 0.000470348 -0.000384155 19 1 -0.000855588 -0.000299026 -0.001460201 ------------------------------------------------------------------- Cartesian Forces: Max 0.030213558 RMS 0.006935855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005857 at pt 33 Maximum DWI gradient std dev = 0.004431829 at pt 36 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 = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.71895 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805794 -0.610101 1.372917 2 6 0 0.542428 -0.338513 0.838926 3 6 0 0.793153 0.948840 0.319668 4 6 0 -0.358126 1.896823 0.370228 5 1 0 1.262367 -2.376054 0.967995 6 1 0 -1.138350 0.080675 2.157917 7 6 0 1.458464 -1.376936 0.583075 8 6 0 1.944743 1.188129 -0.449314 9 1 0 -0.207484 2.834001 -0.192612 10 6 0 2.823902 0.143332 -0.727319 11 6 0 2.575715 -1.139681 -0.212175 12 1 0 2.126778 2.179900 -0.860289 13 1 0 3.695426 0.312974 -1.356464 14 1 0 3.256857 -1.956318 -0.449919 15 8 0 -1.507787 1.285472 -0.324051 16 8 0 -1.741642 -1.346927 -1.127556 17 16 0 -1.973977 -0.285973 -0.167777 18 1 0 -0.709724 2.125124 1.392354 19 1 0 -0.950602 -1.629199 1.744824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475334 0.000000 3 C 2.469061 1.410592 0.000000 4 C 2.736870 2.455077 1.492203 0.000000 5 H 2.749517 2.164843 3.419856 4.608774 0.000000 6 H 1.097265 2.177262 2.804206 2.665140 3.635227 7 C 2.517688 1.408157 2.433364 3.750040 1.088510 8 C 3.757607 2.440632 1.405258 2.545015 3.895870 9 H 3.830234 3.419251 2.194888 1.103533 5.536438 10 C 4.260674 2.808989 2.422594 3.795344 3.414643 11 C 3.771946 2.425065 2.796839 4.262274 2.155529 12 H 4.622910 3.426354 2.164801 2.787302 4.984631 13 H 5.344396 3.896867 3.411295 4.682022 4.307407 14 H 4.651898 3.412702 3.886135 5.346722 2.482871 15 O 2.639260 2.862381 2.412887 1.475633 4.769687 16 O 2.769673 3.178196 3.713515 3.831369 3.804538 17 S 1.960472 2.710813 3.069100 2.768577 4.016509 18 H 2.736981 2.818453 2.189278 1.104755 4.932528 19 H 1.094461 2.171557 3.423162 3.830584 2.461400 6 7 8 9 10 6 H 0.000000 7 C 3.368709 0.000000 8 C 4.186832 2.807464 0.000000 9 H 3.737954 4.594460 2.721556 0.000000 10 C 4.901830 2.427502 1.393487 4.088386 0.000000 11 C 4.571748 1.391748 2.423440 4.851467 1.404668 12 H 4.917049 3.896283 1.088874 2.514442 2.156680 13 H 5.980821 3.409047 2.157246 4.789868 1.088190 14 H 5.501635 2.153363 3.407226 5.917348 2.161696 15 O 2.783556 4.087780 3.456173 2.026328 4.497848 16 O 3.632676 3.628752 4.525037 4.550596 4.819259 17 S 2.498311 3.679081 4.196261 3.585436 4.849436 18 H 2.224765 4.197666 3.363910 1.807447 4.572419 19 H 1.769057 2.686429 4.597238 4.921995 4.847704 11 12 13 14 15 11 C 0.000000 12 H 3.411922 0.000000 13 H 2.161794 2.488425 0.000000 14 H 1.089665 4.307410 2.482710 0.000000 15 O 4.750672 3.781219 5.393057 5.764276 0.000000 16 O 4.418196 5.241624 5.689410 5.080900 2.762216 17 S 4.629308 4.834904 5.823560 5.498298 1.646570 18 H 4.901794 3.622588 5.499567 5.982132 2.070740 19 H 4.062559 5.546722 5.914017 4.756744 3.617459 16 17 18 19 16 O 0.000000 17 S 1.449406 0.000000 18 H 4.412475 3.137791 0.000000 19 H 2.992656 2.551392 3.778518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615065 0.8519202 0.7091571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4634412391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628012667510E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 -0.009967772 -0.002213038 -0.014591955 2 6 -0.003152538 -0.003717180 -0.006829808 3 6 -0.003769958 -0.003552364 -0.006705246 4 6 -0.006372773 -0.003221159 -0.007756868 5 1 0.000222786 -0.000029792 0.000201107 6 1 0.000045167 -0.000688619 -0.000305193 7 6 0.000024758 -0.000334835 0.001405391 8 6 -0.001500826 0.000538584 0.001774623 9 1 -0.000036646 -0.000167311 -0.000623172 10 6 0.000576311 0.000338121 0.002632903 11 6 0.001795151 0.001227287 0.001690558 12 1 -0.000057089 0.000077699 0.000272843 13 1 0.000028842 0.000213720 0.000240342 14 1 0.000141617 0.000083674 0.000203807 15 8 0.007601830 0.009364263 0.001282434 16 8 0.006387903 0.006312076 0.002235955 17 16 0.008052461 -0.004227447 0.026513983 18 1 0.000674716 0.000365924 -0.000367112 19 1 -0.000693937 -0.000369603 -0.001274593 ------------------------------------------------------------------- Cartesian Forces: Max 0.026513983 RMS 0.005324638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003899 at pt 33 Maximum DWI gradient std dev = 0.004972906 at pt 36 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 3.98347 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817329 -0.613742 1.355475 2 6 0 0.537955 -0.343451 0.829596 3 6 0 0.788235 0.944188 0.310980 4 6 0 -0.363493 1.894505 0.361317 5 1 0 1.266003 -2.376674 0.971411 6 1 0 -1.137848 0.069830 2.154261 7 6 0 1.458571 -1.377688 0.584579 8 6 0 1.943080 1.188662 -0.447403 9 1 0 -0.206289 2.832262 -0.201545 10 6 0 2.824835 0.143989 -0.723732 11 6 0 2.578107 -1.138154 -0.209545 12 1 0 2.126313 2.181216 -0.855842 13 1 0 3.696600 0.316219 -1.351953 14 1 0 3.259897 -1.954624 -0.445808 15 8 0 -1.502972 1.293133 -0.324239 16 8 0 -1.734971 -1.340218 -1.125408 17 16 0 -1.970786 -0.287820 -0.155082 18 1 0 -0.700756 2.130844 1.387355 19 1 0 -0.960156 -1.635684 1.725697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478648 0.000000 3 C 2.468998 1.410538 0.000000 4 C 2.735987 2.457711 1.494026 0.000000 5 H 2.756030 2.164291 3.419438 4.611989 0.000000 6 H 1.099119 2.175742 2.805704 2.672772 3.628087 7 C 2.521430 1.406133 2.432142 3.751934 1.088436 8 C 3.757511 2.439769 1.403061 2.544115 3.896547 9 H 3.830487 3.420864 2.194671 1.104950 5.538635 10 C 4.261762 2.807178 2.420473 3.795665 3.414265 11 C 3.775352 2.423549 2.794770 4.263322 2.156433 12 H 4.622418 3.426008 2.163831 2.786182 4.985313 13 H 5.345143 3.895043 3.408560 4.680880 4.307841 14 H 4.654713 3.410499 3.883936 5.347542 2.482388 15 O 2.632056 2.859218 2.403101 1.459468 4.776339 16 O 2.743104 3.159396 3.694359 3.815067 3.804831 17 S 1.928334 2.695639 3.057328 2.759094 4.013615 18 H 2.747245 2.822700 2.187196 1.105602 4.935470 19 H 1.096280 2.171912 3.422578 3.831420 2.464508 6 7 8 9 10 6 H 0.000000 7 C 3.361636 0.000000 8 C 4.184800 2.808182 0.000000 9 H 3.748153 4.594935 2.716920 0.000000 10 C 4.898081 2.427727 1.394701 4.084997 0.000000 11 C 4.566741 1.393331 2.423615 4.849446 1.403266 12 H 4.916646 3.896985 1.088835 2.508584 2.157703 13 H 5.977134 3.410023 2.157359 4.783978 1.088255 14 H 5.495355 2.153911 3.407969 5.915098 2.161180 15 O 2.787964 4.090229 3.449835 2.016274 4.495558 16 O 3.619533 3.622730 4.514752 4.538720 4.812073 17 S 2.480880 3.673609 4.193304 3.584762 4.848485 18 H 2.242090 4.197253 3.353194 1.805849 4.564435 19 H 1.767490 2.686811 4.596529 4.923934 4.846968 11 12 13 14 15 11 C 0.000000 12 H 3.411750 0.000000 13 H 2.161325 2.488000 0.000000 14 H 1.089624 4.307937 2.483654 0.000000 15 O 4.751792 3.773991 5.389444 5.766076 0.000000 16 O 4.413874 5.232846 5.683051 5.078194 2.762288 17 S 4.628009 4.834607 5.823799 5.497527 1.657370 18 H 4.897691 3.609264 5.489390 5.978152 2.067574 19 H 4.063497 5.546113 5.913310 4.756680 3.615917 16 17 18 19 16 O 0.000000 17 S 1.450753 0.000000 18 H 4.408157 3.137200 0.000000 19 H 2.969249 2.524964 3.790580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696385 0.8548138 0.7098653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7531601060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650237320663E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006485909 -0.002863875 -0.010187393 2 6 -0.003168379 -0.003354801 -0.006428497 3 6 -0.003249181 -0.003050884 -0.005737772 4 6 -0.001906497 -0.000481254 -0.005184492 5 1 0.000208409 -0.000034124 0.000198856 6 1 0.000058207 -0.000675563 -0.000197800 7 6 0.000108099 -0.000692765 0.000767706 8 6 -0.000922172 0.000230043 0.001018727 9 1 0.000145154 -0.000051834 -0.000475445 10 6 0.000762593 0.000574849 0.002477454 11 6 0.001633680 0.000951049 0.002034781 12 1 -0.000007224 0.000072565 0.000259196 13 1 0.000104176 0.000175575 0.000296711 14 1 0.000215095 0.000114972 0.000284148 15 8 0.002188722 0.005608615 -0.001250829 16 8 0.006244834 0.006430015 0.001846810 17 16 0.004073814 -0.002825109 0.021612505 18 1 0.000453809 0.000296902 -0.000327221 19 1 -0.000457230 -0.000424376 -0.001007445 ------------------------------------------------------------------- Cartesian Forces: Max 0.021612505 RMS 0.004048418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002038 at pt 33 Maximum DWI gradient std dev = 0.004029050 at pt 35 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 = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24777 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826418 -0.619465 1.340644 2 6 0 0.532549 -0.349157 0.818406 3 6 0 0.782827 0.939051 0.301319 4 6 0 -0.365249 1.894635 0.352920 5 1 0 1.270199 -2.377619 0.975362 6 1 0 -1.135950 0.056009 2.152634 7 6 0 1.458803 -1.379187 0.585388 8 6 0 1.941811 1.188830 -0.446128 9 1 0 -0.202597 2.831564 -0.211176 10 6 0 2.826510 0.145044 -0.719315 11 6 0 2.581128 -1.136611 -0.205639 12 1 0 2.126606 2.182649 -0.850701 13 1 0 3.699735 0.319652 -1.344946 14 1 0 3.265356 -1.951930 -0.438769 15 8 0 -1.502027 1.299239 -0.326607 16 8 0 -1.726547 -1.331414 -1.123273 17 16 0 -1.969332 -0.289236 -0.141905 18 1 0 -0.692808 2.136970 1.381034 19 1 0 -0.967295 -1.645008 1.706747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480740 0.000000 3 C 2.469583 1.410496 0.000000 4 C 2.740251 2.461162 1.494618 0.000000 5 H 2.760496 2.164121 3.419380 4.616739 0.000000 6 H 1.100637 2.174445 2.808707 2.685795 3.619125 7 C 2.523851 1.404708 2.431433 3.754879 1.088355 8 C 3.758401 2.439359 1.401538 2.541488 3.897596 9 H 3.834957 3.423078 2.194383 1.105665 5.541893 10 C 4.262838 2.805545 2.418425 3.794480 3.414361 11 C 3.777539 2.421865 2.792716 4.263986 2.157174 12 H 4.623223 3.425928 2.163199 2.782264 4.986380 13 H 5.346064 3.893388 3.406200 4.678399 4.308335 14 H 4.656651 3.408461 3.881810 5.348283 2.482263 15 O 2.630133 2.857930 2.396786 1.452073 4.785357 16 O 2.718086 3.136632 3.671707 3.799956 3.805168 17 S 1.900857 2.680521 3.046230 2.754493 4.013003 18 H 2.759967 2.828228 2.185931 1.105911 4.939583 19 H 1.098005 2.172075 3.422793 3.837235 2.465365 6 7 8 9 10 6 H 0.000000 7 C 3.353921 0.000000 8 C 4.184431 2.809276 0.000000 9 H 3.763303 4.596214 2.711506 0.000000 10 C 4.894600 2.428200 1.395282 4.080574 0.000000 11 C 4.560752 1.394339 2.423682 4.847222 1.402396 12 H 4.918017 3.898076 1.088809 2.501054 2.158463 13 H 5.973812 3.410869 2.157230 4.777377 1.088313 14 H 5.488050 2.154198 3.408255 5.912725 2.160693 15 O 2.797547 4.095389 3.447680 2.012426 4.496956 16 O 3.606288 3.615005 4.501889 4.526005 4.803482 17 S 2.465488 3.670021 4.192168 3.586857 4.849959 18 H 2.263214 4.198314 3.343457 1.804965 4.556844 19 H 1.766555 2.685900 4.596565 4.929795 4.845928 11 12 13 14 15 11 C 0.000000 12 H 3.411771 0.000000 13 H 2.161020 2.487925 0.000000 14 H 1.089616 4.308270 2.483934 0.000000 15 O 4.756065 3.771215 5.390263 5.771536 0.000000 16 O 4.408636 5.222042 5.676240 5.076681 2.757793 17 S 4.629125 4.836250 5.827210 5.500422 1.666056 18 H 4.894131 3.596084 5.479785 5.974768 2.067043 19 H 4.062880 5.546506 5.912182 4.755290 3.617880 16 17 18 19 16 O 0.000000 17 S 1.451951 0.000000 18 H 4.401120 3.136134 0.000000 19 H 2.946832 2.501941 3.805888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774215 0.8571382 0.7101940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9812135732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667080635415E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003473458 -0.003194179 -0.005955239 2 6 -0.002643050 -0.002868294 -0.005660257 3 6 -0.002623541 -0.002506292 -0.004801205 4 6 -0.000376093 0.000367464 -0.004064466 5 1 0.000170060 -0.000037639 0.000151274 6 1 0.000144332 -0.000645546 -0.000035000 7 6 0.000131675 -0.000872852 0.000150702 8 6 -0.000508743 -0.000043796 0.000433388 9 1 0.000168428 -0.000030343 -0.000412717 10 6 0.001037721 0.000571648 0.002309971 11 6 0.001641028 0.000715133 0.002173965 12 1 0.000022954 0.000048337 0.000210189 13 1 0.000169767 0.000139287 0.000337117 14 1 0.000269653 0.000128480 0.000348583 15 8 -0.000387516 0.003477099 -0.001913589 16 8 0.005852550 0.006298139 0.001281347 17 16 0.000313863 -0.001358780 0.016472992 18 1 0.000305702 0.000246013 -0.000302466 19 1 -0.000215330 -0.000433881 -0.000724590 ------------------------------------------------------------------- Cartesian Forces: Max 0.016472992 RMS 0.003080216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003710298 at pt 36 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51226 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832009 -0.627023 1.330389 2 6 0 0.527174 -0.355263 0.806279 3 6 0 0.777298 0.933673 0.290950 4 6 0 -0.365786 1.895431 0.343909 5 1 0 1.274320 -2.379022 0.978575 6 1 0 -1.131013 0.039615 2.154818 7 6 0 1.459184 -1.381349 0.585108 8 6 0 1.940946 1.188461 -0.445649 9 1 0 -0.198503 2.830525 -0.222616 10 6 0 2.829334 0.146240 -0.714005 11 6 0 2.585189 -1.135153 -0.200542 12 1 0 2.127459 2.183676 -0.845921 13 1 0 3.705337 0.323210 -1.335156 14 1 0 3.273563 -1.948457 -0.428504 15 8 0 -1.503897 1.304153 -0.329828 16 8 0 -1.716692 -1.320498 -1.121592 17 16 0 -1.970333 -0.289848 -0.129254 18 1 0 -0.685748 2.143367 1.373178 19 1 0 -0.970568 -1.656705 1.689874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481864 0.000000 3 C 2.471047 1.410490 0.000000 4 C 2.748323 2.465114 1.494798 0.000000 5 H 2.762227 2.164143 3.419621 4.622088 0.000000 6 H 1.101587 2.173492 2.813360 2.703519 3.608182 7 C 2.524682 1.403714 2.431219 3.758454 1.088275 8 C 3.760263 2.439090 1.400562 2.538547 3.898684 9 H 3.842889 3.425562 2.194079 1.106045 5.545399 10 C 4.264143 2.804053 2.416783 3.793105 3.414651 11 C 3.778781 2.420195 2.791071 4.264870 2.157754 12 H 4.625452 3.425915 2.162850 2.777598 4.987469 13 H 5.347484 3.891888 3.404453 4.676022 4.308741 14 H 4.657856 3.406702 3.880159 5.349482 2.482384 15 O 2.633855 2.858259 2.393004 1.448734 4.795434 16 O 2.697365 3.111800 3.646443 3.783496 3.804908 17 S 1.881495 2.667778 3.036947 2.752072 4.014935 18 H 2.774578 2.834731 2.185195 1.106003 4.944651 19 H 1.099397 2.172032 3.423753 3.846434 2.463171 6 7 8 9 10 6 H 0.000000 7 C 3.345482 0.000000 8 C 4.185596 2.810423 0.000000 9 H 3.782981 4.597850 2.706171 0.000000 10 C 4.891407 2.428689 1.395519 4.076107 0.000000 11 C 4.553895 1.394899 2.423697 4.845207 1.401862 12 H 4.921288 3.899210 1.088788 2.493396 2.158977 13 H 5.970815 3.411471 2.157072 4.771200 1.088360 14 H 5.479624 2.154296 3.408287 5.910694 2.160233 15 O 2.812750 4.102302 3.448730 2.011308 4.501694 16 O 3.595523 3.605928 4.486656 4.510437 4.794142 17 S 2.455603 3.669234 4.193281 3.589544 4.854783 18 H 2.288011 4.200644 3.334591 1.804481 4.549797 19 H 1.766187 2.683287 4.596993 4.938516 4.844430 11 12 13 14 15 11 C 0.000000 12 H 3.411841 0.000000 13 H 2.160764 2.488049 0.000000 14 H 1.089629 4.308401 2.483731 0.000000 15 O 4.763145 3.771824 5.395281 5.780427 0.000000 16 O 4.403279 5.208908 5.669725 5.077140 2.749721 17 S 4.633833 4.839818 5.834662 5.508084 1.672911 18 H 4.891248 3.583317 5.470802 5.972037 2.067336 19 H 4.060677 5.547663 5.910581 4.752400 3.623578 16 17 18 19 16 O 0.000000 17 S 1.453034 0.000000 18 H 4.391478 3.134963 0.000000 19 H 2.928153 2.485368 3.823868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848274 0.8585678 0.7100986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1425355676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680220564432E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441214 -0.003070186 -0.002899176 2 6 -0.001894866 -0.002350945 -0.004606031 3 6 -0.002054967 -0.002047224 -0.004028831 4 6 -0.000180599 0.000247920 -0.003585676 5 1 0.000122046 -0.000045235 0.000072422 6 1 0.000227264 -0.000585160 0.000085361 7 6 0.000189168 -0.000899378 -0.000341784 8 6 -0.000264054 -0.000274025 0.000025323 9 1 0.000115991 -0.000057757 -0.000396318 10 6 0.001319266 0.000469629 0.002180080 11 6 0.001763353 0.000506862 0.002129828 12 1 0.000027249 0.000014563 0.000135791 13 1 0.000211762 0.000115890 0.000358408 14 1 0.000294061 0.000125692 0.000374907 15 8 -0.001541306 0.002182439 -0.001631945 16 8 0.005190832 0.006048156 0.000709126 17 16 -0.002257036 -0.000192151 0.012202263 18 1 0.000218994 0.000198347 -0.000287705 19 1 -0.000045943 -0.000387437 -0.000496043 ------------------------------------------------------------------- Cartesian Forces: Max 0.012202263 RMS 0.002417161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003714768 at pt 36 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 = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 4.77678 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834411 -0.635313 1.324556 2 6 0 0.522689 -0.361315 0.794575 3 6 0 0.772016 0.928232 0.280273 4 6 0 -0.366436 1.895629 0.334014 5 1 0 1.277804 -2.381003 0.979739 6 1 0 -1.123111 0.022348 2.160309 7 6 0 1.459867 -1.383919 0.583656 8 6 0 1.940414 1.187430 -0.446037 9 1 0 -0.195509 2.828146 -0.236213 10 6 0 2.833513 0.147404 -0.707845 11 6 0 2.590512 -1.133900 -0.194617 12 1 0 2.128300 2.183791 -0.842753 13 1 0 3.713341 0.326974 -1.322878 14 1 0 3.284077 -1.944664 -0.415841 15 8 0 -1.507997 1.307861 -0.332766 16 8 0 -1.706320 -1.307811 -1.120702 17 16 0 -1.973552 -0.289617 -0.117710 18 1 0 -0.679314 2.149594 1.364048 19 1 0 -0.970486 -1.669161 1.675910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482456 0.000000 3 C 2.473016 1.410532 0.000000 4 C 2.757869 2.469100 1.494931 0.000000 5 H 2.761845 2.164168 3.419957 4.627101 0.000000 6 H 1.101975 2.172805 2.818983 2.723434 3.596419 7 C 2.524491 1.403036 2.431300 3.762066 1.088212 8 C 3.762585 2.438785 1.399951 2.536056 3.899436 9 H 3.852238 3.427972 2.193750 1.106328 5.548371 10 C 4.265790 2.802850 2.415748 3.792286 3.414822 11 C 3.779759 2.418942 2.790132 4.266267 2.158143 12 H 4.628415 3.425842 2.162665 2.773359 4.988202 13 H 5.349481 3.890708 3.403379 4.674457 4.308947 14 H 4.658898 3.405491 3.879246 5.351297 2.482573 15 O 2.641279 2.860198 2.391317 1.446800 4.805317 16 O 2.681746 3.087495 3.620051 3.764774 3.803759 17 S 1.870101 2.658688 3.029800 2.749941 4.018657 18 H 2.789502 2.841439 2.184641 1.106056 4.950183 19 H 1.100368 2.171816 3.424992 3.856591 2.458898 6 7 8 9 10 6 H 0.000000 7 C 3.336944 0.000000 8 C 4.187557 2.811233 0.000000 9 H 3.804768 4.599342 2.701507 0.000000 10 C 4.888437 2.428956 1.395645 4.072320 0.000000 11 C 4.546821 1.395198 2.423719 4.843702 1.401496 12 H 4.925635 3.900000 1.088770 2.486599 2.159259 13 H 5.967968 3.411769 2.156967 4.766111 1.088397 14 H 5.470740 2.154338 3.408277 5.909272 2.159866 15 O 2.831272 4.110197 3.452372 2.010774 4.509551 16 O 3.588104 3.596576 4.469907 4.491214 4.785205 17 S 2.451518 3.671209 4.196259 3.591089 4.862831 18 H 2.314338 4.203668 3.326431 1.804255 4.543287 19 H 1.766109 2.679738 4.597403 4.947987 4.842789 11 12 13 14 15 11 C 0.000000 12 H 3.411860 0.000000 13 H 2.160525 2.488100 0.000000 14 H 1.089638 4.308389 2.483409 0.000000 15 O 4.772741 3.774916 5.404149 5.792218 0.000000 16 O 4.398937 5.193539 5.664461 5.080007 2.738962 17 S 4.642134 4.844442 5.845799 5.520030 1.677773 18 H 4.889022 3.571251 5.462319 5.969876 2.067464 19 H 4.057843 5.548998 5.908935 4.748961 3.631302 16 17 18 19 16 O 0.000000 17 S 1.454004 0.000000 18 H 4.379769 3.133753 0.000000 19 H 2.914286 2.475148 3.842516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921766 0.8589752 0.7096057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2467085740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.690976756864E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388763 -0.002607674 -0.001273490 2 6 -0.001233371 -0.001903734 -0.003559917 3 6 -0.001593278 -0.001727740 -0.003422238 4 6 -0.000275403 -0.000082439 -0.003264014 5 1 0.000082585 -0.000055683 -0.000003108 6 1 0.000257547 -0.000491654 0.000126519 7 6 0.000290752 -0.000840141 -0.000633920 8 6 -0.000128549 -0.000455794 -0.000254135 9 1 0.000057311 -0.000092724 -0.000386063 10 6 0.001539287 0.000376846 0.002083932 11 6 0.001878211 0.000348495 0.001989741 12 1 0.000014815 -0.000015936 0.000058142 13 1 0.000230773 0.000104348 0.000364113 14 1 0.000291115 0.000114149 0.000364777 15 8 -0.002161472 0.001321488 -0.001070700 16 8 0.004349680 0.005739524 0.000238516 17 16 -0.003414623 0.000421839 0.009256145 18 1 0.000172612 0.000156429 -0.000272176 19 1 0.000030770 -0.000309602 -0.000342121 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256145 RMS 0.002002509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003855407 at pt 36 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 = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04169 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834792 -0.643204 1.321456 2 6 0 0.519368 -0.367080 0.784036 3 6 0 0.767202 0.922766 0.269587 4 6 0 -0.367485 1.894856 0.323468 5 1 0 1.280594 -2.383556 0.978556 6 1 0 -1.113580 0.006148 2.167090 7 6 0 1.460986 -1.386659 0.581338 8 6 0 1.940130 1.185735 -0.447258 9 1 0 -0.193957 2.824208 -0.251613 10 6 0 2.838984 0.148511 -0.700949 11 6 0 2.596992 -1.132861 -0.188199 12 1 0 2.128647 2.182810 -0.841863 13 1 0 3.723313 0.331030 -1.308660 14 1 0 3.296065 -1.940894 -0.401927 15 8 0 -1.513976 1.310457 -0.334725 16 8 0 -1.696403 -1.293860 -1.120739 17 16 0 -1.978125 -0.288889 -0.107230 18 1 0 -0.673091 2.155448 1.354114 19 1 0 -0.968675 -1.680760 1.664638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482840 0.000000 3 C 2.474889 1.410597 0.000000 4 C 2.766967 2.472850 1.495118 0.000000 5 H 2.760664 2.164134 3.420231 4.631427 0.000000 6 H 1.102033 2.172247 2.824544 2.742775 3.585439 7 C 2.524103 1.402595 2.431455 3.765388 1.088176 8 C 3.764779 2.438418 1.399564 2.534159 3.899714 9 H 3.861109 3.430120 2.193390 1.106583 5.550534 10 C 4.267735 2.802076 2.415304 3.792176 3.414774 11 C 3.781001 2.418302 2.789857 4.268138 2.158347 12 H 4.631228 3.425677 2.162536 2.769763 4.988469 13 H 5.351912 3.889987 3.402882 4.673759 4.308969 14 H 4.660260 3.404914 3.878998 5.353575 2.482701 15 O 2.649720 2.863607 2.391500 1.445401 4.814567 16 O 2.670214 3.065409 3.593854 3.744285 3.802234 17 S 1.863839 2.652912 3.024388 2.747436 4.023160 18 H 2.803509 2.847823 2.184066 1.106134 4.955854 19 H 1.101010 2.171518 3.426046 3.865903 2.454351 6 7 8 9 10 6 H 0.000000 7 C 3.329101 0.000000 8 C 4.189438 2.811548 0.000000 9 H 3.825871 4.600440 2.697629 0.000000 10 C 4.885558 2.428968 1.395754 4.069397 0.000000 11 C 4.540163 1.395389 2.423730 4.842708 1.401209 12 H 4.929877 3.900305 1.088765 2.480782 2.159354 13 H 5.965058 3.411843 2.156913 4.762173 1.088423 14 H 5.462214 2.154414 3.408286 5.908387 2.159617 15 O 2.849669 4.118738 3.458189 2.010174 4.520232 16 O 3.583228 3.588144 4.452678 4.468916 4.777697 17 S 2.450921 3.675148 4.200340 3.591027 4.873229 18 H 2.339754 4.206898 3.318766 1.804208 4.537152 19 H 1.766102 2.676432 4.597614 4.956506 4.841539 11 12 13 14 15 11 C 0.000000 12 H 3.411788 0.000000 13 H 2.160326 2.487961 0.000000 14 H 1.089632 4.308287 2.483212 0.000000 15 O 4.784489 3.779801 5.416366 5.806228 0.000000 16 O 4.396452 5.176486 5.661175 5.085280 2.726456 17 S 4.653015 4.849181 5.859533 5.534713 1.680802 18 H 4.887244 3.559887 5.454102 5.968072 2.067190 19 H 4.055513 5.550057 5.907838 4.746195 3.638981 16 17 18 19 16 O 0.000000 17 S 1.454832 0.000000 18 H 4.366897 3.132638 0.000000 19 H 2.904756 2.468970 3.860090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998288 0.8584871 0.7087884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3115497994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700175294278E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062201 -0.002050095 -0.000591747 2 6 -0.000759706 -0.001561664 -0.002742294 3 6 -0.001236669 -0.001504902 -0.002953289 4 6 -0.000342914 -0.000331453 -0.002971304 5 1 0.000058928 -0.000061936 -0.000051813 6 1 0.000245964 -0.000384192 0.000116541 7 6 0.000391866 -0.000751075 -0.000733840 8 6 -0.000046443 -0.000575427 -0.000440595 9 1 0.000016682 -0.000117802 -0.000369945 10 6 0.001662806 0.000318233 0.001993338 11 6 0.001912162 0.000251097 0.001835618 12 1 -0.000000217 -0.000037822 -0.000005066 13 1 0.000233321 0.000097589 0.000359010 14 1 0.000273060 0.000100135 0.000337479 15 8 -0.002496223 0.000793121 -0.000481776 16 8 0.003459971 0.005365427 -0.000130072 17 16 -0.003636739 0.000556874 0.007324659 18 1 0.000151502 0.000126639 -0.000255086 19 1 0.000050449 -0.000232749 -0.000239818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324659 RMS 0.001718966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004224363 at pt 36 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 5.30697 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834099 -0.650164 1.319601 2 6 0 0.517071 -0.372541 0.774612 3 6 0 0.762893 0.917274 0.258939 4 6 0 -0.368793 1.893266 0.312508 5 1 0 1.282987 -2.386516 0.975656 6 1 0 -1.103521 -0.007869 2.173550 7 6 0 1.462585 -1.389429 0.578593 8 6 0 1.940054 1.183483 -0.449223 9 1 0 -0.193555 2.818935 -0.268423 10 6 0 2.845530 0.149590 -0.693434 11 6 0 2.604374 -1.131958 -0.181408 12 1 0 2.128413 2.180839 -0.843228 13 1 0 3.734780 0.335367 -1.292952 14 1 0 3.308894 -1.937248 -0.387370 15 8 0 -1.521477 1.312266 -0.335323 16 8 0 -1.687583 -1.279093 -1.121746 17 16 0 -1.983318 -0.288073 -0.097567 18 1 0 -0.666558 2.161123 1.343710 19 1 0 -0.966294 -1.690735 1.655645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483155 0.000000 3 C 2.476338 1.410663 0.000000 4 C 2.774848 2.476323 1.495374 0.000000 5 H 2.759578 2.164057 3.420411 4.635156 0.000000 6 H 1.101980 2.171712 2.829333 2.760003 3.576077 7 C 2.523958 1.402313 2.431589 3.768399 1.088162 8 C 3.766554 2.438004 1.399310 2.532745 3.899604 9 H 3.868690 3.431972 2.192993 1.106820 5.551993 10 C 4.269847 2.801696 2.415312 3.792650 3.414562 11 C 3.782625 2.418165 2.790037 4.270322 2.158420 12 H 4.633453 3.425431 2.162409 2.766669 4.988368 13 H 5.354565 3.889679 3.402807 4.673742 4.308888 14 H 4.662052 3.404818 3.879192 5.356122 2.482737 15 O 2.657516 2.868137 2.393223 1.444274 4.823347 16 O 2.661609 3.046065 3.568635 3.722922 3.801285 17 S 1.860155 2.649486 3.020204 2.744647 4.027905 18 H 2.816378 2.853823 2.183396 1.106250 4.961573 19 H 1.101448 2.171227 3.426746 3.873769 2.450666 6 7 8 9 10 6 H 0.000000 7 C 3.322272 0.000000 8 C 4.190657 2.811452 0.000000 9 H 3.844748 4.601148 2.694379 0.000000 10 C 4.882560 2.428820 1.395873 4.067195 0.000000 11 C 4.534080 1.395555 2.423698 4.842059 1.400961 12 H 4.933233 3.900220 1.088778 2.475702 2.159322 13 H 5.961845 3.411814 2.156901 4.759158 1.088439 14 H 5.454376 2.154541 3.408300 5.907840 2.159461 15 O 2.865639 4.127835 3.465798 2.009454 4.533300 16 O 3.579960 3.581464 4.435799 4.444560 4.772179 17 S 2.451638 3.680275 4.204995 3.589699 4.885118 18 H 2.363069 4.210116 3.311316 1.804278 4.531113 19 H 1.766096 2.674001 4.597658 4.963495 4.840968 11 12 13 14 15 11 C 0.000000 12 H 3.411623 0.000000 13 H 2.160183 2.487657 0.000000 14 H 1.089615 4.308130 2.483190 0.000000 15 O 4.797975 3.786038 5.431356 5.821901 0.000000 16 O 4.396223 5.158539 5.660195 5.092864 2.713151 17 S 4.665414 4.853644 5.874884 5.550790 1.682530 18 H 4.885628 3.548936 5.445838 5.966364 2.066542 19 H 4.054216 5.550735 5.907572 4.744672 3.645572 16 17 18 19 16 O 0.000000 17 S 1.455515 0.000000 18 H 4.353854 3.132043 0.000000 19 H 2.898898 2.464863 3.876074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078812 0.8573065 0.7077086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3499908074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708221497091E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239838 -0.001557525 -0.000346364 2 6 -0.000448949 -0.001303583 -0.002178790 3 6 -0.000966017 -0.001328761 -0.002596981 4 6 -0.000343507 -0.000454572 -0.002691400 5 1 0.000048019 -0.000060823 -0.000071502 6 1 0.000218691 -0.000285026 0.000088817 7 6 0.000466693 -0.000654670 -0.000702549 8 6 0.000015211 -0.000631597 -0.000556608 9 1 -0.000007120 -0.000131654 -0.000349370 10 6 0.001687202 0.000281208 0.001889047 11 6 0.001866316 0.000199405 0.001704814 12 1 -0.000009676 -0.000051434 -0.000047804 13 1 0.000224353 0.000090830 0.000346027 14 1 0.000249760 0.000087707 0.000308788 15 8 -0.002621701 0.000506202 0.000063562 16 8 0.002612569 0.004926858 -0.000419061 17 16 -0.003427017 0.000429232 0.005965116 18 1 0.000145667 0.000109110 -0.000238533 19 1 0.000049667 -0.000170907 -0.000167208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965116 RMS 0.001497021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004553704 at pt 36 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.57242 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832827 -0.656139 1.318173 2 6 0 0.515558 -0.377727 0.765959 3 6 0 0.759051 0.911775 0.248242 4 6 0 -0.370141 1.891155 0.301287 5 1 0 1.285317 -2.389632 0.971954 6 1 0 -1.093459 -0.019424 2.178935 7 6 0 1.464648 -1.392137 0.575806 8 6 0 1.940191 1.180827 -0.451824 9 1 0 -0.193940 2.812633 -0.286404 10 6 0 2.852878 0.150655 -0.685429 11 6 0 2.612410 -1.131105 -0.174225 12 1 0 2.127791 2.178098 -0.846477 13 1 0 3.747295 0.339883 -1.276135 14 1 0 3.322229 -1.933690 -0.372282 15 8 0 -1.530145 1.313621 -0.334328 16 8 0 -1.680235 -1.263894 -1.123723 17 16 0 -1.988702 -0.287446 -0.088574 18 1 0 -0.659245 2.166956 1.333021 19 1 0 -0.963772 -1.698997 1.648594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483440 0.000000 3 C 2.477333 1.410721 0.000000 4 C 2.781518 2.479557 1.495684 0.000000 5 H 2.758876 2.163961 3.420527 4.638477 0.000000 6 H 1.101929 2.171133 2.833108 2.774718 3.568371 7 C 2.524122 1.402126 2.431702 3.771182 1.088159 8 C 3.767886 2.437553 1.399133 2.531674 3.899254 9 H 3.874948 3.433548 2.192555 1.107045 5.552948 10 C 4.271974 2.801568 2.415608 3.793520 3.414268 11 C 3.784507 2.418328 2.790480 4.272677 2.158423 12 H 4.635069 3.425126 2.162275 2.763940 4.988047 13 H 5.357238 3.889632 3.402997 4.674182 4.308768 14 H 4.664147 3.404999 3.879640 5.358799 2.482713 15 O 2.664013 2.873358 2.396097 1.443316 4.831902 16 O 2.655244 3.029472 3.544847 3.701531 3.801795 17 S 1.857665 2.647583 3.016906 2.741903 4.032755 18 H 2.828466 2.859569 2.182611 1.106401 4.967312 19 H 1.101760 2.170994 3.427132 3.880312 2.448106 6 7 8 9 10 6 H 0.000000 7 C 3.316365 0.000000 8 C 4.191006 2.811104 0.000000 9 H 3.861033 4.601566 2.691592 0.000000 10 C 4.879251 2.428601 1.396003 4.065520 0.000000 11 C 4.528428 1.395722 2.423628 4.841617 1.400737 12 H 4.935451 3.899901 1.088804 2.471185 2.159216 13 H 5.958146 3.411752 2.156919 4.756826 1.088449 14 H 5.447149 2.154707 3.408310 5.907487 2.159363 15 O 2.878228 4.137420 3.474862 2.008675 4.548258 16 O 3.577788 3.577028 4.419909 4.419078 4.768875 17 S 2.452528 3.686105 4.209986 3.587589 4.897864 18 H 2.384192 4.213246 3.303815 1.804424 4.524889 19 H 1.766082 2.672501 4.597624 4.969070 4.841043 11 12 13 14 15 11 C 0.000000 12 H 3.411393 0.000000 13 H 2.160087 2.487254 0.000000 14 H 1.089593 4.307940 2.483297 0.000000 15 O 4.812803 3.793430 5.448535 5.838836 0.000000 16 O 4.398407 5.140549 5.661573 5.102739 2.699862 17 S 4.678603 4.857864 5.891138 5.567459 1.683474 18 H 4.883925 3.538066 5.437232 5.964520 2.065600 19 H 4.053918 5.551127 5.908064 4.744347 3.650838 16 17 18 19 16 O 0.000000 17 S 1.456069 0.000000 18 H 4.341515 3.132488 0.000000 19 H 2.896269 2.461851 3.890747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162153 0.8556013 0.7064051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3677996963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715330662643E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308211 -0.001181166 -0.000273884 2 6 -0.000252361 -0.001099304 -0.001802672 3 6 -0.000759578 -0.001174295 -0.002323435 4 6 -0.000298099 -0.000482665 -0.002427600 5 1 0.000044482 -0.000054107 -0.000070293 6 1 0.000189605 -0.000205640 0.000060016 7 6 0.000513722 -0.000555904 -0.000599974 8 6 0.000069422 -0.000638820 -0.000620543 9 1 -0.000020657 -0.000137680 -0.000326934 10 6 0.001633700 0.000252149 0.001764541 11 6 0.001769723 0.000174483 0.001602421 12 1 -0.000012251 -0.000058534 -0.000072488 13 1 0.000207766 0.000082633 0.000326611 14 1 0.000225880 0.000078371 0.000284839 15 8 -0.002600872 0.000363801 0.000543641 16 8 0.001854063 0.004446641 -0.000634911 17 16 -0.003065777 0.000215665 0.004910127 18 1 0.000147696 0.000099915 -0.000224216 19 1 0.000045324 -0.000125541 -0.000115246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910127 RMS 0.001310945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005019792 at pt 36 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.83793 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831196 -0.661296 1.316764 2 6 0 0.514619 -0.382646 0.757760 3 6 0 0.755626 0.906313 0.237403 4 6 0 -0.371344 1.888792 0.289906 5 1 0 1.287834 -2.392655 0.968259 6 1 0 -1.083617 -0.028755 2.183027 7 6 0 1.467142 -1.394699 0.573265 8 6 0 1.940570 1.177906 -0.454961 9 1 0 -0.194861 2.805555 -0.305428 10 6 0 2.860767 0.151699 -0.677082 11 6 0 2.620912 -1.130236 -0.166586 12 1 0 2.127054 2.174803 -0.851173 13 1 0 3.760450 0.344438 -1.258590 14 1 0 3.335907 -1.930147 -0.356556 15 8 0 -1.539668 1.314758 -0.331590 16 8 0 -1.674565 -1.248594 -1.126615 17 16 0 -1.994059 -0.287133 -0.080217 18 1 0 -0.650819 2.173248 1.322137 19 1 0 -0.961166 -1.705799 1.643100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483695 0.000000 3 C 2.477988 1.410770 0.000000 4 C 2.787266 2.482590 1.496022 0.000000 5 H 2.758505 2.163864 3.420612 4.641533 0.000000 6 H 1.101924 2.170480 2.835951 2.787154 3.561947 7 C 2.524486 1.401995 2.431814 3.773810 1.088158 8 C 3.768867 2.437078 1.399007 2.530836 3.898785 9 H 3.880140 3.434874 2.192079 1.107259 5.553562 10 C 4.273988 2.801554 2.416059 3.794614 3.413942 11 C 3.786460 2.418630 2.791063 4.275103 2.158395 12 H 4.636232 3.424785 2.162146 2.761494 4.987614 13 H 5.359773 3.889696 3.403332 4.674889 4.308638 14 H 4.666340 3.405308 3.880225 5.361522 2.482670 15 O 2.669043 2.878882 2.399782 1.442481 4.840381 16 O 2.650715 3.015504 3.522783 3.680775 3.804364 17 S 1.855749 2.646657 3.014293 2.739497 4.037740 18 H 2.840282 2.865199 2.181710 1.106582 4.973035 19 H 1.101986 2.170830 3.427315 3.885886 2.446464 6 7 8 9 10 6 H 0.000000 7 C 3.311119 0.000000 8 C 4.190550 2.810637 0.000000 9 H 3.874998 4.601793 2.689176 0.000000 10 C 4.875546 2.428355 1.396137 4.064227 0.000000 11 C 4.522993 1.395888 2.423540 4.841313 1.400534 12 H 4.936642 3.899468 1.088836 2.467179 2.159071 13 H 5.953905 3.411679 2.156954 4.755008 1.088453 14 H 5.440309 2.154891 3.408320 5.907268 2.159301 15 O 2.887266 4.147388 3.485112 2.007901 4.564635 16 O 3.576444 3.575090 4.405476 4.393176 4.767823 17 S 2.453149 3.692378 4.215219 3.585046 4.911023 18 H 2.403593 4.216256 3.296070 1.804627 4.518270 19 H 1.766067 2.671706 4.597574 4.973561 4.841561 11 12 13 14 15 11 C 0.000000 12 H 3.411134 0.000000 13 H 2.160020 2.486806 0.000000 14 H 1.089571 4.307736 2.483474 0.000000 15 O 4.828627 3.801906 5.467367 5.856728 0.000000 16 O 4.403043 5.123263 5.665207 5.114913 2.687198 17 S 4.692146 4.862002 5.907776 5.584299 1.683958 18 H 4.881959 3.527017 5.428074 5.962369 2.064430 19 H 4.054321 5.551357 5.909056 4.744870 3.654836 16 17 18 19 16 O 0.000000 17 S 1.456513 0.000000 18 H 4.330525 3.134385 0.000000 19 H 2.896428 2.459533 3.904656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246551 0.8534936 0.7049038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671811017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721647453292E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331302 -0.000916113 -0.000270604 2 6 -0.000128401 -0.000929559 -0.001541984 3 6 -0.000599181 -0.001033424 -0.002101780 4 6 -0.000232509 -0.000455856 -0.002184372 5 1 0.000044405 -0.000044578 -0.000057330 6 1 0.000162809 -0.000148146 0.000035557 7 6 0.000540304 -0.000456933 -0.000466817 8 6 0.000117545 -0.000616281 -0.000648200 9 1 -0.000028900 -0.000139428 -0.000304004 10 6 0.001530912 0.000224888 0.001622001 11 6 0.001648960 0.000164052 0.001520556 12 1 -0.000010102 -0.000061068 -0.000084539 13 1 0.000187074 0.000073345 0.000302055 14 1 0.000203051 0.000071931 0.000265852 15 8 -0.002487243 0.000297695 0.000948219 16 8 0.001204460 0.003952835 -0.000779612 17 16 -0.002678756 0.000015694 0.004038564 18 1 0.000152291 0.000094999 -0.000213039 19 1 0.000041979 -0.000094055 -0.000080523 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038564 RMS 0.001151974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005771875 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.10347 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829321 -0.665870 1.315141 2 6 0 0.514109 -0.387290 0.749814 3 6 0 0.752584 0.900937 0.226387 4 6 0 -0.372279 1.886372 0.278434 5 1 0 1.290703 -2.395383 0.965168 6 1 0 -1.074119 -0.036356 2.185845 7 6 0 1.470047 -1.397037 0.571181 8 6 0 1.941211 1.174821 -0.458549 9 1 0 -0.196171 2.797876 -0.325405 10 6 0 2.868974 0.152704 -0.668555 11 6 0 2.629746 -1.129302 -0.158443 12 1 0 2.126414 2.171120 -0.856951 13 1 0 3.773892 0.348905 -1.240709 14 1 0 3.349833 -1.926549 -0.340069 15 8 0 -1.549784 1.315824 -0.327040 16 8 0 -1.670664 -1.233472 -1.130312 17 16 0 -1.999279 -0.287147 -0.072515 18 1 0 -0.641110 2.180198 1.311084 19 1 0 -0.958427 -1.711523 1.638678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483915 0.000000 3 C 2.478446 1.410807 0.000000 4 C 2.792416 2.485442 1.496364 0.000000 5 H 2.758297 2.163773 3.420687 4.644409 0.000000 6 H 1.101971 2.169748 2.838105 2.797800 3.556325 7 C 2.524911 1.401898 2.431938 3.776326 1.088156 8 C 3.769611 2.436587 1.398922 2.530154 3.898267 9 H 3.884560 3.435968 2.191571 1.107463 5.553945 10 C 4.275804 2.801563 2.416584 3.795802 3.413611 11 C 3.788319 2.418974 2.791720 4.277534 2.158355 12 H 4.637119 3.424425 2.162035 2.759284 4.987132 13 H 5.362062 3.889775 3.403735 4.675717 4.308507 14 H 4.668443 3.405657 3.880883 5.364236 2.482633 15 O 2.672627 2.884417 2.404019 1.441749 4.848837 16 O 2.647691 3.004019 3.502637 3.661120 3.809300 17 S 1.854136 2.646389 3.012248 2.737605 4.042948 18 H 2.852287 2.870810 2.180702 1.106784 4.978705 19 H 1.102150 2.170722 3.427400 3.890846 2.445377 6 7 8 9 10 6 H 0.000000 7 C 3.306263 0.000000 8 C 4.189509 2.810124 0.000000 9 H 3.887163 4.601896 2.687087 0.000000 10 C 4.871481 2.428094 1.396270 4.063225 0.000000 11 C 4.517614 1.396042 2.423453 4.841116 1.400351 12 H 4.937102 3.898991 1.088870 2.463689 2.158910 13 H 5.949194 3.411592 2.156996 4.753592 1.088453 14 H 5.433639 2.155077 3.408335 5.907161 2.159264 15 O 2.892964 4.157619 3.496315 2.007174 4.582019 16 O 3.575731 3.575737 4.392810 4.367353 4.768965 17 S 2.453367 3.698976 4.220644 3.582251 4.924289 18 H 2.421945 4.219130 3.287973 1.804880 4.511141 19 H 1.766058 2.671318 4.597526 4.977281 4.842279 11 12 13 14 15 11 C 0.000000 12 H 3.410871 0.000000 13 H 2.159969 2.486347 0.000000 14 H 1.089549 4.307530 2.483680 0.000000 15 O 4.845155 3.811400 5.487371 5.875321 0.000000 16 O 4.410092 5.107228 5.670916 5.129350 2.675588 17 S 4.705792 4.866186 5.924419 5.601092 1.684146 18 H 4.879631 3.515629 5.418258 5.959807 2.063075 19 H 4.055072 5.551516 5.910251 4.745817 3.657674 16 17 18 19 16 O 0.000000 17 S 1.456864 0.000000 18 H 4.321289 3.137955 0.000000 19 H 2.898813 2.457722 3.918354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330465 0.8510726 0.7032260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3492791929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727285610793E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332196 -0.000739770 -0.000297061 2 6 -0.000048153 -0.000785885 -0.001346658 3 6 -0.000472478 -0.000905529 -0.001908724 4 6 -0.000164950 -0.000404262 -0.001963826 5 1 0.000045695 -0.000034269 -0.000039415 6 1 0.000138906 -0.000109825 0.000016480 7 6 0.000554030 -0.000361285 -0.000327155 8 6 0.000156583 -0.000579290 -0.000652015 9 1 -0.000034501 -0.000139335 -0.000281031 10 6 0.001402971 0.000198613 0.001468199 11 6 0.001521370 0.000161600 0.001449336 12 1 -0.000005972 -0.000060768 -0.000088948 13 1 0.000165111 0.000063883 0.000274007 14 1 0.000181788 0.000067680 0.000250092 15 8 -0.002318404 0.000269785 0.001270445 16 8 0.000668832 0.003470047 -0.000860110 17 16 -0.002318944 -0.000129685 0.003301580 18 1 0.000156131 0.000091564 -0.000205123 19 1 0.000039790 -0.000073267 -0.000060074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470047 RMS 0.001016288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006832224 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.36902 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827278 -0.670098 1.313150 2 6 0 0.513930 -0.391650 0.742033 3 6 0 0.749900 0.895685 0.215228 4 6 0 -0.372879 1.884013 0.266927 5 1 0 1.294033 -2.397676 0.963071 6 1 0 -1.065065 -0.042806 2.187513 7 6 0 1.473353 -1.399087 0.569696 8 6 0 1.942108 1.171640 -0.462520 9 1 0 -0.197784 2.789703 -0.346234 10 6 0 2.877323 0.153658 -0.660008 11 6 0 2.638818 -1.128262 -0.149782 12 1 0 2.125982 2.167166 -0.863554 13 1 0 3.787320 0.353187 -1.222875 14 1 0 3.363936 -1.922837 -0.322769 15 8 0 -1.560261 1.316905 -0.320703 16 8 0 -1.668531 -1.218756 -1.134669 17 16 0 -2.004321 -0.287434 -0.065495 18 1 0 -0.630100 2.187906 1.299854 19 1 0 -0.955517 -1.716566 1.634794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.478830 1.410829 0.000000 4 C 2.797238 2.488131 1.496694 0.000000 5 H 2.758087 2.163691 3.420757 4.647157 0.000000 6 H 1.102066 2.168947 2.839854 2.807205 3.551059 7 C 2.525283 1.401828 2.432080 3.778754 1.088154 8 C 3.770213 2.436086 1.398876 2.529571 3.897734 9 H 3.888450 3.436840 2.191038 1.107656 5.554161 10 C 4.277382 2.801554 2.417141 3.796992 3.413282 11 C 3.789974 2.419314 2.792420 4.279925 2.158309 12 H 4.637871 3.424056 2.161952 2.757257 4.986630 13 H 5.364052 3.889823 3.404169 4.676557 4.308374 14 H 4.670317 3.406005 3.881584 5.366901 2.482611 15 O 2.674868 2.889781 2.408628 1.441110 4.857281 16 O 2.645855 2.994870 3.484521 3.642850 3.816693 17 S 1.852707 2.646611 3.010698 2.736291 4.048482 18 H 2.864828 2.876470 2.179598 1.107001 4.984303 19 H 1.102269 2.170645 3.427459 3.895471 2.444503 6 7 8 9 10 6 H 0.000000 7 C 3.301575 0.000000 8 C 4.188155 2.809598 0.000000 9 H 3.898097 4.601911 2.685291 0.000000 10 C 4.867176 2.427822 1.396394 4.062447 0.000000 11 C 4.512196 1.396174 2.423378 4.841008 1.400191 12 H 4.937182 3.898498 1.088903 2.460703 2.158740 13 H 5.944173 3.411483 2.157038 4.752490 1.088451 14 H 5.426978 2.155253 3.408360 5.907151 2.159248 15 O 2.895717 4.168001 3.508248 2.006523 4.600046 16 O 3.575461 3.578940 4.382064 4.341943 4.772170 17 S 2.453180 3.705867 4.226207 3.579269 4.937454 18 H 2.439920 4.221867 3.279483 1.805177 4.503470 19 H 1.766062 2.671074 4.597466 4.980472 4.842986 11 12 13 14 15 11 C 0.000000 12 H 3.410618 0.000000 13 H 2.159925 2.485895 0.000000 14 H 1.089528 4.307331 2.483894 0.000000 15 O 4.862131 3.821782 5.508111 5.894374 0.000000 16 O 4.419439 5.092769 5.678476 5.145934 2.665302 17 S 4.719410 4.870458 5.940793 5.617732 1.684108 18 H 4.876909 3.503820 5.407768 5.956798 2.061564 19 H 4.055866 5.551644 5.911400 4.746817 3.659458 16 17 18 19 16 O 0.000000 17 S 1.457137 0.000000 18 H 4.313998 3.143241 0.000000 19 H 2.902779 2.456297 3.932300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412751 0.8484068 0.7013928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3151632506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732340364474E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320282 -0.000627967 -0.000334593 2 6 0.000006015 -0.000665329 -0.001187904 3 6 -0.000372006 -0.000792284 -0.001731029 4 6 -0.000105540 -0.000346392 -0.001765808 5 1 0.000047384 -0.000024374 -0.000020734 6 1 0.000117793 -0.000086247 0.000002496 7 6 0.000559975 -0.000273028 -0.000194649 8 6 0.000183646 -0.000537325 -0.000640748 9 1 -0.000038618 -0.000138660 -0.000258079 10 6 0.001266111 0.000174675 0.001311040 11 6 0.001396500 0.000163780 0.001381270 12 1 -0.000001876 -0.000058939 -0.000089121 13 1 0.000143788 0.000055082 0.000244272 14 1 0.000162282 0.000064990 0.000235880 15 8 -0.002118228 0.000260008 0.001507197 16 8 0.000242878 0.003017614 -0.000888558 17 16 -0.002005873 -0.000213268 0.002679374 18 1 0.000157472 0.000088001 -0.000199947 19 1 0.000038015 -0.000060336 -0.000050359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017614 RMS 0.000900999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008181988 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.63459 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825129 -0.674189 1.310697 2 6 0 0.514024 -0.395734 0.734401 3 6 0 0.747546 0.890575 0.204003 4 6 0 -0.373124 1.881772 0.255432 5 1 0 1.297901 -2.399453 0.962195 6 1 0 -1.056528 -0.048659 2.188197 7 6 0 1.477059 -1.400804 0.568901 8 6 0 1.943227 1.168405 -0.466814 9 1 0 -0.199643 2.781105 -0.367793 10 6 0 2.885674 0.154560 -0.651584 11 6 0 2.648058 -1.127084 -0.140628 12 1 0 2.125769 2.163014 -0.870806 13 1 0 3.800497 0.357241 -1.205420 14 1 0 3.378157 -1.918960 -0.304679 15 8 0 -1.570888 1.318047 -0.312699 16 8 0 -1.668088 -1.204601 -1.139530 17 16 0 -2.009176 -0.287906 -0.059166 18 1 0 -0.617889 2.196382 1.288420 19 1 0 -0.952433 -1.721291 1.630949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484245 0.000000 3 C 2.479227 1.410832 0.000000 4 C 2.801933 2.490678 1.497003 0.000000 5 H 2.757761 2.163618 3.420823 4.649809 0.000000 6 H 1.102198 2.168091 2.841456 2.815881 3.545793 7 C 2.525529 1.401782 2.432233 3.781104 1.088153 8 C 3.770741 2.435584 1.398870 2.529034 3.897194 9 H 3.891994 3.437508 2.190484 1.107838 5.554249 10 C 4.278718 2.801518 2.417713 3.798118 3.412959 11 C 3.791369 2.419638 2.793146 4.282244 2.158255 12 H 4.638585 3.423683 2.161900 2.755354 4.986117 13 H 5.365734 3.889831 3.404619 4.677328 4.308237 14 H 4.671884 3.406341 3.882313 5.369487 2.482601 15 O 2.675925 2.894879 2.413473 1.440555 4.865708 16 O 2.644907 2.987892 3.468448 3.626093 3.826489 17 S 1.851406 2.647246 3.009584 2.735533 4.054450 18 H 2.878128 2.882227 2.178419 1.107229 4.989827 19 H 1.102357 2.170575 3.427529 3.899963 2.443591 6 7 8 9 10 6 H 0.000000 7 C 3.296889 0.000000 8 C 4.186748 2.809066 0.000000 9 H 3.908312 4.601857 2.683747 0.000000 10 C 4.862778 2.427538 1.396506 4.061829 0.000000 11 C 4.506704 1.396278 2.423314 4.840965 1.400053 12 H 4.937207 3.897997 1.088934 2.458170 2.158565 13 H 5.939031 3.411349 2.157077 4.751616 1.088446 14 H 5.420229 2.155412 3.408391 5.907219 2.159251 15 O 2.896020 4.178439 3.520674 2.005963 4.618386 16 O 3.575469 3.584576 4.373248 4.317147 4.777254 17 S 2.452635 3.713064 4.231844 3.576100 4.950383 18 H 2.458091 4.224484 3.270612 1.805512 4.495288 19 H 1.766086 2.670784 4.597369 4.983296 4.843536 11 12 13 14 15 11 C 0.000000 12 H 3.410380 0.000000 13 H 2.159888 2.485457 0.000000 14 H 1.089507 4.307143 2.484108 0.000000 15 O 4.879322 3.832849 5.529185 5.913656 0.000000 16 O 4.430907 5.079999 5.687629 5.164482 2.656473 17 S 4.732936 4.874786 5.956712 5.634179 1.683883 18 H 4.873809 3.491566 5.396649 5.953351 2.059918 19 H 4.056489 5.551751 5.912329 4.747604 3.660305 16 17 18 19 16 O 0.000000 17 S 1.457346 0.000000 18 H 4.308659 3.150136 0.000000 19 H 2.907695 2.455155 3.946823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492655 0.8455520 0.6994281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2661733152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736891669339E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300645 -0.000560084 -0.000372074 2 6 0.000044028 -0.000566561 -0.001051001 3 6 -0.000293066 -0.000694724 -0.001563213 4 6 -0.000058524 -0.000292232 -0.001588788 5 1 0.000049013 -0.000015485 -0.000003595 6 1 0.000099363 -0.000072989 -0.000007114 7 6 0.000560323 -0.000195278 -0.000076701 8 6 0.000197615 -0.000495338 -0.000619996 9 1 -0.000041707 -0.000137824 -0.000235182 10 6 0.001130072 0.000154362 0.001157447 11 6 0.001278720 0.000168893 0.001312038 12 1 0.000001132 -0.000056383 -0.000087037 13 1 0.000124131 0.000047452 0.000214524 14 1 0.000144595 0.000063382 0.000222154 15 8 -0.001902026 0.000257107 0.001660306 16 8 -0.000083793 0.002609174 -0.000878966 17 16 -0.001742243 -0.000244121 0.002161478 18 1 0.000155652 0.000083512 -0.000196603 19 1 0.000036070 -0.000052865 -0.000047675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609174 RMS 0.000803080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009792432 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90018 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822926 -0.678314 1.307737 2 6 0 0.514349 -0.399573 0.726937 3 6 0 0.745491 0.885602 0.192806 4 6 0 -0.373029 1.879664 0.243983 5 1 0 1.302357 -2.400685 0.962639 6 1 0 -1.048550 -0.054388 2.188079 7 6 0 1.481162 -1.402173 0.568838 8 6 0 1.944509 1.165137 -0.471382 9 1 0 -0.201706 2.772120 -0.389937 10 6 0 2.893918 0.155421 -0.643400 11 6 0 2.657415 -1.125737 -0.131027 12 1 0 2.125719 2.158711 -0.878591 13 1 0 3.813248 0.361061 -1.188606 14 1 0 3.392447 -1.914869 -0.285878 15 8 0 -1.581472 1.319268 -0.303228 16 8 0 -1.669209 -1.191085 -1.144754 17 16 0 -2.013859 -0.288473 -0.053504 18 1 0 -0.604656 2.205568 1.276749 19 1 0 -0.949209 -1.725994 1.626740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484361 0.000000 3 C 2.479684 1.410814 0.000000 4 C 2.806640 2.493111 1.497286 0.000000 5 H 2.757260 2.163553 3.420881 4.652394 0.000000 6 H 1.102357 2.167196 2.843110 2.824251 3.540279 7 C 2.525622 1.401760 2.432391 3.783386 1.088153 8 C 3.771243 2.435086 1.398903 2.528494 3.896647 9 H 3.895318 3.437990 2.189913 1.108009 5.554239 10 C 4.279834 2.801462 2.418294 3.799132 3.412639 11 C 3.792493 2.419949 2.793887 4.284467 2.158190 12 H 4.639315 3.423309 2.161880 2.753503 4.985594 13 H 5.367134 3.889807 3.405080 4.677967 4.308093 14 H 4.673119 3.406665 3.883060 5.371968 2.482597 15 O 2.675992 2.899675 2.418444 1.440075 4.874109 16 O 2.644587 2.982891 3.454341 3.610841 3.838546 17 S 1.850210 2.648257 3.008843 2.735259 4.060945 18 H 2.892296 2.888118 2.177186 1.107461 4.995291 19 H 1.102427 2.170493 3.427625 3.904455 2.442496 6 7 8 9 10 6 H 0.000000 7 C 3.292098 0.000000 8 C 4.185496 2.808528 0.000000 9 H 3.918221 4.601741 2.682399 0.000000 10 C 4.858430 2.427241 1.396601 4.061311 0.000000 11 C 4.501135 1.396352 2.423257 4.840960 1.399937 12 H 4.937433 3.897486 1.088965 2.456004 2.158383 13 H 5.933942 3.411191 2.157111 4.750887 1.088441 14 H 5.413345 2.155552 3.408426 5.907337 2.159271 15 O 2.894400 4.188851 3.533352 2.005505 4.636742 16 O 3.575622 3.592463 4.366254 4.293053 4.783991 17 S 2.451798 3.720593 4.237486 3.572718 4.962993 18 H 2.476886 4.227005 3.261396 1.805877 4.486658 19 H 1.766136 2.670341 4.597212 4.985858 4.843850 11 12 13 14 15 11 C 0.000000 12 H 3.410154 0.000000 13 H 2.159858 2.485037 0.000000 14 H 1.089486 4.306967 2.484320 0.000000 15 O 4.896516 3.844342 5.550230 5.932943 0.000000 16 O 4.444276 5.068871 5.698106 5.184775 2.649101 17 S 4.746349 4.879096 5.972062 5.650426 1.683495 18 H 4.870373 3.478883 5.384984 5.949507 2.058160 19 H 4.056821 5.551828 5.912949 4.748027 3.660349 16 17 18 19 16 O 0.000000 17 S 1.457504 0.000000 18 H 4.305137 3.158428 0.000000 19 H 2.913023 2.454214 3.962120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569772 0.8425551 0.6973581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2040125968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741004994341E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276726 -0.000520019 -0.000402625 2 6 0.000071140 -0.000487483 -0.000928988 3 6 -0.000232001 -0.000612584 -0.001403993 4 6 -0.000024644 -0.000246234 -0.001430587 5 1 0.000050294 -0.000007846 0.000010901 6 1 0.000083521 -0.000066369 -0.000013225 7 6 0.000555657 -0.000129595 0.000022980 8 6 0.000199617 -0.000455466 -0.000593173 9 1 -0.000043944 -0.000136775 -0.000212489 10 6 0.001000132 0.000138294 0.001012499 11 6 0.001169175 0.000175619 0.001239937 12 1 0.000002746 -0.000053560 -0.000083729 13 1 0.000106544 0.000041158 0.000186065 14 1 0.000128638 0.000062505 0.000208417 15 8 -0.001680506 0.000254534 0.001736641 16 8 -0.000324910 0.002252147 -0.000844344 17 16 -0.001522619 -0.000237299 0.001738716 18 1 0.000150706 0.000077851 -0.000194094 19 1 0.000033729 -0.000048877 -0.000048908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252147 RMS 0.000719345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011624740 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16580 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820710 -0.682602 1.304270 2 6 0 0.514874 -0.403210 0.719673 3 6 0 0.743695 0.880745 0.181726 4 6 0 -0.372631 1.877671 0.232604 5 1 0 1.307425 -2.401381 0.964406 6 1 0 -1.041136 -0.060360 2.187339 7 6 0 1.485655 -1.403198 0.569508 8 6 0 1.945890 1.161848 -0.476180 9 1 0 -0.203939 2.762771 -0.412517 10 6 0 2.901980 0.156262 -0.635534 11 6 0 2.666853 -1.124194 -0.121041 12 1 0 2.125739 2.154288 -0.886824 13 1 0 3.825453 0.364677 -1.172611 14 1 0 3.406773 -1.910518 -0.266471 15 8 0 -1.591842 1.320565 -0.292540 16 8 0 -1.671733 -1.178211 -1.150224 17 16 0 -2.018391 -0.289054 -0.048457 18 1 0 -0.590619 2.215362 1.264802 19 1 0 -0.945892 -1.730899 1.621884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.480226 1.410775 0.000000 4 C 2.811449 2.495461 1.497543 0.000000 5 H 2.756568 2.163496 3.420925 4.654934 0.000000 6 H 1.102535 2.166277 2.844957 2.832641 3.534358 7 C 2.525560 1.401763 2.432544 3.785609 1.088154 8 C 3.771747 2.434600 1.398975 2.527908 3.896091 9 H 3.898508 3.438312 2.189329 1.108170 5.554152 10 C 4.280766 2.801405 2.418881 3.799999 3.412323 11 C 3.793364 2.420254 2.794635 4.286575 2.158111 12 H 4.640087 3.422940 2.161887 2.751634 4.985058 13 H 5.368293 3.889772 3.405552 4.678428 4.307944 14 H 4.674036 3.406983 3.883814 5.374323 2.482592 15 O 2.675280 2.904174 2.423449 1.439659 4.882473 16 O 2.644694 2.979663 3.442046 3.596984 3.852686 17 S 1.849106 2.649620 3.008411 2.735365 4.068031 18 H 2.907352 2.894166 2.175925 1.107694 5.000712 19 H 1.102486 2.170387 3.427746 3.909029 2.441160 6 7 8 9 10 6 H 0.000000 7 C 3.287136 0.000000 8 C 4.184549 2.807978 0.000000 9 H 3.928132 4.601565 2.681189 0.000000 10 C 4.854245 2.426936 1.396677 4.060832 0.000000 11 C 4.495502 1.396398 2.423200 4.840961 1.399841 12 H 4.938040 3.896962 1.088996 2.454103 2.158194 13 H 5.929048 3.411013 2.157141 4.750221 1.088435 14 H 5.406307 2.155673 3.408458 5.907470 2.159306 15 O 2.891372 4.199166 3.546049 2.005151 4.654856 16 O 3.575831 3.602388 4.360895 4.269657 4.792137 17 S 2.450737 3.728477 4.243063 3.569091 4.975241 18 H 2.496587 4.229459 3.251890 1.806261 4.477657 19 H 1.766214 2.669701 4.596984 4.988222 4.843907 11 12 13 14 15 11 C 0.000000 12 H 3.409937 0.000000 13 H 2.159836 2.484635 0.000000 14 H 1.089466 4.306800 2.484531 0.000000 15 O 4.913526 3.855993 5.570937 5.952035 0.000000 16 O 4.459312 5.059222 5.709647 5.206584 2.643082 17 S 4.759647 4.883298 5.986786 5.666488 1.682971 18 H 4.866653 3.465808 5.372868 5.945319 2.056312 19 H 4.056822 5.551866 5.913237 4.748035 3.659741 16 17 18 19 16 O 0.000000 17 S 1.457622 0.000000 18 H 4.303195 3.167851 0.000000 19 H 2.918372 2.453408 3.978278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643994 0.8394557 0.6952104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1306611313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744732337227E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251063 -0.000495963 -0.000422747 2 6 0.000090331 -0.000425169 -0.000818679 3 6 -0.000185374 -0.000544055 -0.001253839 4 6 -0.000002646 -0.000209470 -0.001288863 5 1 0.000051011 -0.000001485 0.000022364 6 1 0.000070115 -0.000063659 -0.000016724 7 6 0.000545668 -0.000076026 0.000103240 8 6 0.000192122 -0.000418353 -0.000562220 9 1 -0.000045428 -0.000135310 -0.000190253 10 6 0.000879046 0.000126119 0.000879402 11 6 0.001067440 0.000182831 0.001164695 12 1 0.000003124 -0.000050688 -0.000079703 13 1 0.000091056 0.000036111 0.000159780 14 1 0.000114211 0.000062052 0.000194517 15 8 -0.001461919 0.000248803 0.001747055 16 8 -0.000495174 0.001948025 -0.000794919 17 16 -0.001338758 -0.000208045 0.001400272 18 1 0.000143078 0.000071104 -0.000191592 19 1 0.000031034 -0.000046823 -0.000051786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948025 RMS 0.000646764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013631692 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.43144 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818511 -0.687145 1.300326 2 6 0 0.515574 -0.406698 0.712639 3 6 0 0.742117 0.875973 0.170834 4 6 0 -0.371979 1.875761 0.221304 5 1 0 1.313107 -2.401573 0.967437 6 1 0 -1.034261 -0.066834 2.186142 7 6 0 1.490520 -1.403896 0.570885 8 6 0 1.947302 1.158544 -0.481169 9 1 0 -0.206320 2.753072 -0.435399 10 6 0 2.909808 0.157107 -0.628033 11 6 0 2.676340 -1.122436 -0.110730 12 1 0 2.125736 2.149764 -0.895441 13 1 0 3.837049 0.368132 -1.157534 14 1 0 3.421108 -1.905866 -0.246569 15 8 0 -1.601863 1.321916 -0.280899 16 8 0 -1.675495 -1.165918 -1.155856 17 16 0 -2.022796 -0.289588 -0.043945 18 1 0 -0.576003 2.225641 1.252543 19 1 0 -0.942530 -1.736161 1.616211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484524 0.000000 3 C 2.480857 1.410716 0.000000 4 C 2.816411 2.497756 1.497776 0.000000 5 H 2.755698 2.163448 3.420952 4.657448 0.000000 6 H 1.102726 2.165343 2.847081 2.841283 3.527944 7 C 2.525360 1.401791 2.432684 3.787778 1.088158 8 C 3.772270 2.434134 1.399080 2.527239 3.895523 9 H 3.901617 3.438498 2.188733 1.108321 5.554005 10 C 4.281553 2.801363 2.419471 3.800694 3.412011 11 C 3.794014 2.420563 2.795377 4.288552 2.158018 12 H 4.640910 3.422578 2.161918 2.749687 4.984511 13 H 5.369257 3.889743 3.406034 4.678681 4.307789 14 H 4.674669 3.407302 3.884565 5.376534 2.482580 15 O 2.673994 2.908396 2.428409 1.439294 4.890784 16 O 2.645086 2.977998 3.431366 3.584346 3.868716 17 S 1.848086 2.651312 3.008223 2.735743 4.075737 18 H 2.923254 2.900387 2.174658 1.107924 5.006109 19 H 1.102541 2.170249 3.427884 3.913729 2.439586 6 7 8 9 10 6 H 0.000000 7 C 3.281968 0.000000 8 C 4.183996 2.807413 0.000000 9 H 3.938253 4.601332 2.680056 0.000000 10 C 4.850300 2.426626 1.396733 4.060344 0.000000 11 C 4.489820 1.396420 2.423136 4.840940 1.399764 12 H 4.939135 3.896423 1.089026 2.452367 2.157998 13 H 5.924443 3.410823 2.157165 4.749552 1.088429 14 H 5.399114 2.155777 3.408482 5.907587 2.159351 15 O 2.887402 4.209325 3.558563 2.004898 4.672522 16 O 3.576048 3.614128 4.356947 4.246883 4.801458 17 S 2.449512 3.736722 4.248521 3.565193 4.987111 18 H 2.517350 4.231869 3.242148 1.806654 4.468364 19 H 1.766320 2.668865 4.596678 4.990423 4.843717 11 12 13 14 15 11 C 0.000000 12 H 3.409725 0.000000 13 H 2.159823 2.484249 0.000000 14 H 1.089447 4.306641 2.484740 0.000000 15 O 4.930196 3.867556 5.591060 5.970761 0.000000 16 O 4.475784 5.050834 5.722015 5.229693 2.638236 17 S 4.772837 4.887310 6.000872 5.682385 1.682342 18 H 4.862702 3.452389 5.360395 5.940840 2.054398 19 H 4.056501 5.551852 5.913212 4.747640 3.658631 16 17 18 19 16 O 0.000000 17 S 1.457710 0.000000 18 H 4.302550 3.178123 0.000000 19 H 2.923486 2.452686 3.995306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715431 0.8362869 0.6930114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0481959353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748114158628E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225438 -0.000479698 -0.000431503 2 6 0.000103407 -0.000375989 -0.000718592 3 6 -0.000150007 -0.000486632 -0.001113492 4 6 0.000009596 -0.000181135 -0.001161423 5 1 0.000051010 0.000003681 0.000030819 6 1 0.000058908 -0.000062977 -0.000018417 7 6 0.000530150 -0.000033624 0.000164497 8 6 0.000178356 -0.000383958 -0.000528287 9 1 -0.000046261 -0.000133264 -0.000168748 10 6 0.000768035 0.000117095 0.000759743 11 6 0.000972366 0.000189317 0.001086827 12 1 0.000002637 -0.000047866 -0.000075191 13 1 0.000077519 0.000032090 0.000136156 14 1 0.000101056 0.000061750 0.000180464 15 8 -0.001252722 0.000238709 0.001704729 16 8 -0.000608481 0.001693402 -0.000737814 17 16 -0.001182571 -0.000168873 0.001133670 18 1 0.000133413 0.000063542 -0.000188569 19 1 0.000028150 -0.000045568 -0.000054867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704729 RMS 0.000582755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015777249 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.69710 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816346 -0.692001 1.295953 2 6 0 0.516427 -0.410085 0.705855 3 6 0 0.740718 0.871256 0.160181 4 6 0 -0.371126 1.873894 0.210078 5 1 0 1.319379 -2.401306 0.971632 6 1 0 -1.027884 -0.073982 2.184629 7 6 0 1.495730 -1.404296 0.572920 8 6 0 1.948694 1.155228 -0.486312 9 1 0 -0.208834 2.743027 -0.458475 10 6 0 2.917374 0.157978 -0.620912 11 6 0 2.685852 -1.120448 -0.100155 12 1 0 2.125629 2.145152 -0.904387 13 1 0 3.848011 0.371476 -1.143405 14 1 0 3.435431 -1.900883 -0.226276 15 8 0 -1.611435 1.323294 -0.268558 16 8 0 -1.680334 -1.154111 -1.161595 17 16 0 -2.027095 -0.290036 -0.039880 18 1 0 -0.561014 2.236287 1.239939 19 1 0 -0.939163 -1.741876 1.609639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484581 0.000000 3 C 2.481572 1.410638 0.000000 4 C 2.821554 2.500021 1.497988 0.000000 5 H 2.754674 2.163407 3.420959 4.659947 0.000000 6 H 1.102923 2.164402 2.849529 2.850334 3.521000 7 C 2.525042 1.401841 2.432803 3.789898 1.088164 8 C 3.772821 2.433691 1.399215 2.526461 3.894942 9 H 3.904677 3.438573 2.188129 1.108464 5.553809 10 C 4.282231 2.801348 2.420063 3.801203 3.411703 11 C 3.794480 2.420882 2.796107 4.290390 2.157909 12 H 4.641784 3.422228 2.161966 2.747617 4.983951 13 H 5.370073 3.889737 3.406522 4.678707 4.307631 14 H 4.675060 3.407628 3.885304 5.378589 2.482556 15 O 2.672317 2.912367 2.433264 1.438965 4.899019 16 O 2.645669 2.977701 3.422089 3.572720 3.886442 17 S 1.847143 2.653307 3.008223 2.736294 4.084055 18 H 2.939932 2.906787 2.173405 1.108151 5.011500 19 H 1.102597 2.170077 3.428029 3.918575 2.437809 6 7 8 9 10 6 H 0.000000 7 C 3.276578 0.000000 8 C 4.183886 2.806832 0.000000 9 H 3.948719 4.601043 2.678957 0.000000 10 C 4.846640 2.426315 1.396769 4.059808 0.000000 11 C 4.484101 1.396421 2.423060 4.840872 1.399702 12 H 4.940771 3.895868 1.089056 2.450717 2.157795 13 H 5.920186 3.410625 2.157184 4.748829 1.088424 14 H 5.391772 2.155865 3.408492 5.907663 2.159405 15 O 2.882887 4.219277 3.570740 2.004744 4.689586 16 O 3.576253 3.627466 4.354182 4.224615 4.811739 17 S 2.448171 3.745315 4.253820 3.561006 4.998608 18 H 2.539242 4.234259 3.232223 1.807048 4.458847 19 H 1.766453 2.667854 4.596296 4.992477 4.843313 11 12 13 14 15 11 C 0.000000 12 H 3.409514 0.000000 13 H 2.159820 2.483879 0.000000 14 H 1.089427 4.306485 2.484947 0.000000 15 O 4.946404 3.878837 5.610425 5.988986 0.000000 16 O 4.493481 5.043476 5.735011 5.253907 2.634350 17 S 4.785926 4.891077 6.014336 5.698136 1.681637 18 H 4.858566 3.438676 5.347649 5.936121 2.052438 19 H 4.055897 5.551780 5.912913 4.746887 3.657163 16 17 18 19 16 O 0.000000 17 S 1.457777 0.000000 18 H 4.302911 3.188986 0.000000 19 H 2.928232 2.452009 4.013160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784326 0.8330751 0.6907844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9586054156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751181918957E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200944 -0.000465811 -0.000429644 2 6 0.000111661 -0.000336533 -0.000627951 3 6 -0.000123015 -0.000437569 -0.000983579 4 6 0.000014396 -0.000159536 -0.001046388 5 1 0.000050202 0.000007782 0.000036512 6 1 0.000049610 -0.000063101 -0.000018962 7 6 0.000509003 -0.000000894 0.000208204 8 6 0.000161308 -0.000351904 -0.000492004 9 1 -0.000046558 -0.000130598 -0.000148211 10 6 0.000667525 0.000110146 0.000653932 11 6 0.000882856 0.000194113 0.001007033 12 1 0.000001692 -0.000045117 -0.000070296 13 1 0.000065738 0.000028839 0.000115373 14 1 0.000088924 0.000061358 0.000166327 15 8 -0.001057689 0.000224554 0.001623471 16 8 -0.000676914 0.001481719 -0.000677403 17 16 -0.001047345 -0.000128585 0.000925742 18 1 0.000122405 0.000055494 -0.000184814 19 1 0.000025256 -0.000044358 -0.000057344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623471 RMS 0.000525327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018050617 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.96278 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814225 -0.697200 1.291205 2 6 0 0.517416 -0.413410 0.699331 3 6 0 0.739463 0.866568 0.149799 4 6 0 -0.370120 1.872034 0.198913 5 1 0 1.326196 -2.400627 0.976869 6 1 0 -1.021951 -0.081901 2.182912 7 6 0 1.501249 -1.404425 0.575552 8 6 0 1.950030 1.151902 -0.491572 9 1 0 -0.211475 2.732635 -0.481670 10 6 0 2.924667 0.158893 -0.614166 11 6 0 2.695367 -1.118227 -0.089368 12 1 0 2.125366 2.140464 -0.913606 13 1 0 3.858350 0.374752 -1.130205 14 1 0 3.449717 -1.895553 -0.205692 15 8 0 -1.620491 1.324669 -0.255738 16 8 0 -1.686104 -1.142683 -1.167403 17 16 0 -2.031303 -0.290381 -0.036172 18 1 0 -0.545824 2.247199 1.226954 19 1 0 -0.935816 -1.748094 1.602151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484628 0.000000 3 C 2.482363 1.410544 0.000000 4 C 2.826888 2.502277 1.498182 0.000000 5 H 2.753521 2.163374 3.420945 4.662439 0.000000 6 H 1.103125 2.163460 2.852319 2.859894 3.513521 7 C 2.524628 1.401913 2.432898 3.791973 1.088171 8 C 3.773404 2.433276 1.399373 2.525561 3.894348 9 H 3.907705 3.438552 2.187519 1.108601 5.553571 10 C 4.282832 2.801368 2.420653 3.801522 3.411399 11 C 3.794797 2.421216 2.796815 4.292083 2.157786 12 H 4.642707 3.421891 2.162028 2.745397 4.983380 13 H 5.370779 3.889762 3.407015 4.678501 4.307469 14 H 4.675249 3.407962 3.886022 5.380481 2.482517 15 O 2.670403 2.916114 2.437971 1.438660 4.907150 16 O 2.646390 2.978596 3.414013 3.561902 3.905673 17 S 1.846269 2.655573 3.008366 2.736938 4.092945 18 H 2.957305 2.913366 2.172180 1.108372 5.016901 19 H 1.102656 2.169873 3.428169 3.923571 2.435873 6 7 8 9 10 6 H 0.000000 7 C 3.270965 0.000000 8 C 4.184233 2.806237 0.000000 9 H 3.959606 4.600696 2.677857 0.000000 10 C 4.843286 2.426008 1.396786 4.059198 0.000000 11 C 4.478357 1.396405 2.422969 4.840740 1.399652 12 H 4.942968 3.895299 1.089087 2.449094 2.157584 13 H 5.916301 3.410426 2.157197 4.748019 1.088419 14 H 5.384290 2.155941 3.408485 5.907675 2.159463 15 O 2.878142 4.228978 3.582470 2.004680 4.705950 16 O 3.576446 3.642200 4.352394 4.202719 4.822799 17 S 2.446751 3.754227 4.258942 3.556525 5.009747 18 H 2.562276 4.236649 3.222157 1.807438 4.449163 19 H 1.766607 2.666702 4.595842 4.994388 4.842726 11 12 13 14 15 11 C 0.000000 12 H 3.409301 0.000000 13 H 2.159828 2.483524 0.000000 14 H 1.089409 4.306331 2.485154 0.000000 15 O 4.962061 3.889699 5.628920 6.006609 0.000000 16 O 4.512211 5.036941 5.748475 5.279050 2.631209 17 S 4.798914 4.894568 6.027216 5.713747 1.680881 18 H 4.854288 3.424711 5.334699 5.931207 2.050450 19 H 4.055054 5.551644 5.912384 4.745835 3.655462 16 17 18 19 16 O 0.000000 17 S 1.457828 0.000000 18 H 4.304007 3.200226 0.000000 19 H 2.932556 2.451351 4.031778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850986 0.8298416 0.6885482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8636649497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753960605402E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178145 -0.000450959 -0.000418798 2 6 0.000115942 -0.000303658 -0.000546298 3 6 -0.000102184 -0.000394580 -0.000864277 4 6 0.000013878 -0.000142770 -0.000942245 5 1 0.000048571 0.000010955 0.000039790 6 1 0.000041912 -0.000063269 -0.000018860 7 6 0.000482686 0.000023689 0.000236215 8 6 0.000143636 -0.000321813 -0.000453874 9 1 -0.000046451 -0.000127397 -0.000128801 10 6 0.000577343 0.000104534 0.000561531 11 6 0.000797874 0.000196312 0.000926212 12 1 0.000000645 -0.000042427 -0.000065066 13 1 0.000055515 0.000026127 0.000097393 14 1 0.000077624 0.000060685 0.000152204 15 8 -0.000879925 0.000207460 0.001516290 16 8 -0.000710383 0.001305048 -0.000616059 17 16 -0.000928006 -0.000092474 0.000763855 18 1 0.000110692 0.000047279 -0.000180371 19 1 0.000022484 -0.000042742 -0.000058840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516290 RMS 0.000473052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020480831 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22848 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812150 -0.702751 1.286133 2 6 0 0.518522 -0.416701 0.693068 3 6 0 0.738328 0.861892 0.139703 4 6 0 -0.369005 1.870149 0.187782 5 1 0 1.333497 -2.399583 0.983013 6 1 0 -1.016409 -0.090633 2.181076 7 6 0 1.507036 -1.404314 0.578713 8 6 0 1.951290 1.148569 -0.496914 9 1 0 -0.214243 2.721888 -0.504949 10 6 0 2.931692 0.159867 -0.607770 11 6 0 2.704862 -1.115773 -0.078422 12 1 0 2.124923 2.135711 -0.923038 13 1 0 3.868098 0.377994 -1.117878 14 1 0 3.463939 -1.889875 -0.184908 15 8 0 -1.628999 1.326014 -0.242615 16 8 0 -1.692677 -1.131529 -1.173252 17 16 0 -2.035435 -0.290618 -0.032742 18 1 0 -0.530568 2.258307 1.213550 19 1 0 -0.932505 -1.754827 1.593770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484668 0.000000 3 C 2.483222 1.410435 0.000000 4 C 2.832414 2.504536 1.498360 0.000000 5 H 2.752258 2.163348 3.420909 4.664925 0.000000 6 H 1.103328 2.162522 2.855453 2.870021 3.505519 7 C 2.524135 1.402004 2.432967 3.794004 1.088180 8 C 3.774022 2.432890 1.399551 2.524531 3.893744 9 H 3.910706 3.438449 2.186905 1.108732 5.553288 10 C 4.283378 2.801428 2.421239 3.801654 3.411100 11 C 3.794992 2.421566 2.797497 4.293630 2.157650 12 H 4.643673 3.421569 2.162101 2.743013 4.982799 13 H 5.371406 3.889824 3.407510 4.678068 4.307306 14 H 4.675272 3.408309 3.886714 5.382207 2.482464 15 O 2.668370 2.919658 2.442502 1.438370 4.915143 16 O 2.647216 2.980525 3.406958 3.551703 3.926216 17 S 1.845456 2.658081 3.008617 2.737614 4.102341 18 H 2.975302 2.920130 2.170995 1.108588 5.022333 19 H 1.102720 2.169637 3.428296 3.928713 2.433824 6 7 8 9 10 6 H 0.000000 7 C 3.265134 0.000000 8 C 4.185032 2.805628 0.000000 9 H 3.970954 4.600290 2.676739 0.000000 10 C 4.840239 2.425706 1.396785 4.058501 0.000000 11 C 4.472594 1.396377 2.422861 4.840531 1.399614 12 H 4.945715 3.894717 1.089119 2.447468 2.157367 13 H 5.912793 3.410229 2.157205 4.747108 1.088415 14 H 5.376679 2.156005 3.408460 5.907607 2.159524 15 O 2.873401 4.238394 3.593693 2.004699 4.721561 16 O 3.576635 3.658135 4.351411 4.181055 4.834486 17 S 2.445280 3.763415 4.263882 3.551747 5.020552 18 H 2.586439 4.239061 3.211981 1.807818 4.439358 19 H 1.766779 2.665438 4.595318 4.996149 4.841988 11 12 13 14 15 11 C 0.000000 12 H 3.409085 0.000000 13 H 2.159845 2.483182 0.000000 14 H 1.089391 4.306176 2.485359 0.000000 15 O 4.977111 3.900066 5.646495 6.023562 0.000000 16 O 4.531804 5.031057 5.762286 5.304960 2.628623 17 S 4.811796 4.897783 6.039558 5.729214 1.680100 18 H 4.849908 3.410523 5.321597 5.926144 2.048447 19 H 4.054017 5.551439 5.911663 4.744540 3.653628 16 17 18 19 16 O 0.000000 17 S 1.457867 0.000000 18 H 4.305613 3.211679 0.000000 19 H 2.936456 2.450695 4.051094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915727 0.8266036 0.6863170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648865517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756470806128E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157214 -0.000433298 -0.000400877 2 6 0.000117009 -0.000275293 -0.000473199 3 6 -0.000085620 -0.000355657 -0.000755638 4 6 0.000009736 -0.000129083 -0.000847829 5 1 0.000046160 0.000013323 0.000041025 6 1 0.000035527 -0.000063038 -0.000018461 7 6 0.000451549 0.000041632 0.000250692 8 6 0.000126874 -0.000293218 -0.000414232 9 1 -0.000046076 -0.000123851 -0.000110586 10 6 0.000497131 0.000099342 0.000481701 11 6 0.000716935 0.000195584 0.000845057 12 1 -0.000000254 -0.000039759 -0.000059548 13 1 0.000046668 0.000023776 0.000082050 14 1 0.000067030 0.000059590 0.000138197 15 8 -0.000720934 0.000188850 0.001394440 16 8 -0.000716713 0.001155489 -0.000554970 17 16 -0.000820952 -0.000063036 0.000636889 18 1 0.000098804 0.000039149 -0.000175470 19 1 0.000019911 -0.000040502 -0.000059242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394440 RMS 0.000424954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023135018 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49418 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810121 -0.708647 1.280785 2 6 0 0.519729 -0.419976 0.687058 3 6 0 0.737293 0.857216 0.129897 4 6 0 -0.367817 1.868219 0.176652 5 1 0 1.341206 -2.398219 0.989927 6 1 0 -1.011210 -0.100182 2.179181 7 6 0 1.513044 -1.403988 0.582329 8 6 0 1.952472 1.145237 -0.502296 9 1 0 -0.217148 2.710769 -0.528314 10 6 0 2.938461 0.160906 -0.601689 11 6 0 2.714310 -1.113098 -0.067363 12 1 0 2.124305 2.130908 -0.932616 13 1 0 3.877302 0.381231 -1.106341 14 1 0 3.478061 -1.883862 -0.164012 15 8 0 -1.636951 1.327307 -0.229319 16 8 0 -1.699934 -1.120563 -1.179122 17 16 0 -2.039497 -0.290753 -0.029521 18 1 0 -0.515341 2.269572 1.199681 19 1 0 -0.929234 -1.762064 1.584544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484704 0.000000 3 C 2.484142 1.410313 0.000000 4 C 2.838130 2.506809 1.498526 0.000000 5 H 2.750902 2.163330 3.420851 4.667405 0.000000 6 H 1.103532 2.161591 2.858923 2.880743 3.497021 7 C 2.523576 1.402113 2.433009 3.795992 1.088190 8 C 3.774677 2.432531 1.399745 2.523374 3.893129 9 H 3.913676 3.438267 2.186288 1.108859 5.552952 10 C 4.283889 2.801528 2.421819 3.801606 3.410804 11 C 3.795089 2.421932 2.798151 4.295033 2.157501 12 H 4.644682 3.421259 2.162181 2.740466 4.982209 13 H 5.371977 3.889924 3.408006 4.677419 4.307140 14 H 4.675155 3.408667 3.887378 5.383767 2.482395 15 O 2.666302 2.923014 2.446845 1.438088 4.922958 16 O 2.648128 2.983346 3.400767 3.541959 3.947874 17 S 1.844695 2.660794 3.008955 2.738281 4.112158 18 H 2.993871 2.927085 2.169858 1.108800 5.027827 19 H 1.102789 2.169372 3.428402 3.933993 2.431700 6 7 8 9 10 6 H 0.000000 7 C 3.259095 0.000000 8 C 4.186264 2.805006 0.000000 9 H 3.982777 4.599817 2.675597 0.000000 10 C 4.837490 2.425409 1.396768 4.057715 0.000000 11 C 4.466818 1.396338 2.422734 4.840236 1.399584 12 H 4.948990 3.894123 1.089151 2.445833 2.157144 13 H 5.909650 3.410034 2.157208 4.746091 1.088411 14 H 5.368950 2.156061 3.408416 5.907447 2.159585 15 O 2.868823 4.247494 3.604389 2.004796 4.736406 16 O 3.576830 3.675087 4.351094 4.159485 4.846680 17 S 2.443779 3.772824 4.268654 3.546673 5.031048 18 H 2.611713 4.241523 3.201712 1.808187 4.429465 19 H 1.766964 2.664089 4.594729 4.997746 4.841126 11 12 13 14 15 11 C 0.000000 12 H 3.408863 0.000000 13 H 2.159871 2.482851 0.000000 14 H 1.089373 4.306018 2.485563 0.000000 15 O 4.991520 3.909916 5.663145 6.039803 0.000000 16 O 4.552100 5.025698 5.776352 5.331483 2.626434 17 S 4.824559 4.900742 6.051415 5.744522 1.679309 18 H 4.845463 3.396123 5.308379 5.920975 2.046439 19 H 4.052822 5.551164 5.910784 4.743051 3.651735 16 17 18 19 16 O 0.000000 17 S 1.457899 0.000000 18 H 4.307550 3.223237 0.000000 19 H 2.939957 2.450029 4.071058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978844 0.8233752 0.6841012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635264858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758730200153E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138109 -0.000412033 -0.000377707 2 6 0.000115309 -0.000249673 -0.000408236 3 6 -0.000072200 -0.000319579 -0.000657262 4 6 0.000003232 -0.000117068 -0.000762242 5 1 0.000043059 0.000014983 0.000040581 6 1 0.000030207 -0.000062179 -0.000017993 7 6 0.000416537 0.000054094 0.000253652 8 6 0.000112205 -0.000265868 -0.000373578 9 1 -0.000045573 -0.000120215 -0.000093542 10 6 0.000426167 0.000094312 0.000413259 11 6 0.000639585 0.000191597 0.000764472 12 1 -0.000000854 -0.000037078 -0.000053798 13 1 0.000039035 0.000021664 0.000069105 14 1 0.000057073 0.000057989 0.000124414 15 8 -0.000580879 0.000170046 0.001266901 16 8 -0.000701994 0.001026184 -0.000494725 17 16 -0.000723719 -0.000040869 0.000535722 18 1 0.000087134 0.000031269 -0.000170445 19 1 0.000017568 -0.000037576 -0.000058580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266901 RMS 0.000380383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026134395 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.75990 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808137 -0.714868 1.275202 2 6 0 0.521020 -0.423242 0.681284 3 6 0 0.736342 0.852540 0.120374 4 6 0 -0.366585 1.866230 0.165478 5 1 0 1.349235 -2.396574 0.997466 6 1 0 -1.006310 -0.110520 2.177267 7 6 0 1.519220 -1.403474 0.586324 8 6 0 1.953587 1.141914 -0.507676 9 1 0 -0.220205 2.699247 -0.551810 10 6 0 2.944995 0.162018 -0.595880 11 6 0 2.723686 -1.110218 -0.056240 12 1 0 2.123540 2.126073 -0.942262 13 1 0 3.886019 0.384480 -1.095494 14 1 0 3.492041 -1.877541 -0.143090 15 8 0 -1.644357 1.328530 -0.215931 16 8 0 -1.707769 -1.109720 -1.184988 17 16 0 -2.043496 -0.290800 -0.026453 18 1 0 -0.500204 2.280997 1.185287 19 1 0 -0.926004 -1.769770 1.574534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484737 0.000000 3 C 2.485118 1.410179 0.000000 4 C 2.844033 2.509100 1.498683 0.000000 5 H 2.749460 2.163319 3.420771 4.669876 0.000000 6 H 1.103734 2.160670 2.862713 2.892073 3.488061 7 C 2.522959 1.402239 2.433024 3.797938 1.088201 8 C 3.775369 2.432197 1.399953 2.522096 3.892504 9 H 3.916608 3.438005 2.185668 1.108984 5.552549 10 C 4.284376 2.801666 2.422393 3.801390 3.410512 11 C 3.795104 2.422316 2.798776 4.296298 2.157341 12 H 4.645732 3.420962 2.162267 2.737760 4.981610 13 H 5.372511 3.890061 3.408501 4.676567 4.306973 14 H 4.674922 3.409038 3.888011 5.385167 2.482313 15 O 2.664248 2.926185 2.450999 1.437809 4.930551 16 O 2.649110 2.986926 3.395308 3.532536 3.970438 17 S 1.843977 2.663678 3.009367 2.738913 4.122296 18 H 3.012991 2.934251 2.168773 1.109007 5.033426 19 H 1.102865 2.169081 3.428481 3.939402 2.429527 6 7 8 9 10 6 H 0.000000 7 C 3.252865 0.000000 8 C 4.187898 2.804373 0.000000 9 H 3.995074 4.599268 2.674436 0.000000 10 C 4.835021 2.425119 1.396734 4.056842 0.000000 11 C 4.461033 1.396290 2.422591 4.839846 1.399562 12 H 4.952754 3.893518 1.089183 2.444202 2.156915 13 H 5.906850 3.409843 2.157205 4.744978 1.088407 14 H 5.361117 2.156109 3.408352 5.907183 2.159647 15 O 2.864501 4.256251 3.614573 2.004967 4.750501 16 O 3.577039 3.692871 4.351337 4.137874 4.859278 17 S 2.442261 3.782392 4.273279 3.541295 5.041263 18 H 2.638091 4.244073 3.191351 1.808546 4.419505 19 H 1.767158 2.662677 4.594077 4.999161 4.840158 11 12 13 14 15 11 C 0.000000 12 H 3.408635 0.000000 13 H 2.159906 2.482531 0.000000 14 H 1.089355 4.305856 2.485765 0.000000 15 O 5.005277 3.919271 5.678902 6.055310 0.000000 16 O 4.572950 5.020778 5.790606 5.358463 2.624530 17 S 4.837185 4.903486 6.062838 5.759646 1.678524 18 H 4.840992 3.381494 5.295063 5.915745 2.044430 19 H 4.051502 5.550818 5.909772 4.741409 3.649830 16 17 18 19 16 O 0.000000 17 S 1.457926 0.000000 18 H 4.309685 3.234842 0.000000 19 H 2.943091 2.449347 4.091642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040598 0.8201691 0.6819077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606295215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760754560512E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120680 -0.000387093 -0.000350853 2 6 0.000111293 -0.000225838 -0.000350875 3 6 -0.000061086 -0.000285454 -0.000568660 4 6 -0.000004812 -0.000105712 -0.000684764 5 1 0.000039391 0.000016011 0.000038795 6 1 0.000025747 -0.000060605 -0.000017583 7 6 0.000378514 0.000062064 0.000247128 8 6 0.000099980 -0.000239555 -0.000332406 9 1 -0.000045077 -0.000116781 -0.000077548 10 6 0.000363679 0.000089178 0.000354945 11 6 0.000565740 0.000184429 0.000685212 12 1 -0.000001099 -0.000034348 -0.000047898 13 1 0.000032456 0.000019719 0.000058291 14 1 0.000047733 0.000055845 0.000110968 15 8 -0.000458861 0.000152136 0.001140274 16 8 -0.000671002 0.000911791 -0.000435738 17 16 -0.000634667 -0.000025472 0.000453357 18 1 0.000075939 0.000023697 -0.000165690 19 1 0.000015451 -0.000034013 -0.000056956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140274 RMS 0.000338910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029658270 at pt 71 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.02562 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806197 -0.721385 1.269422 2 6 0 0.522377 -0.426501 0.675726 3 6 0 0.735467 0.847867 0.111125 4 6 0 -0.365333 1.864176 0.154202 5 1 0 1.357488 -2.394693 1.005483 6 1 0 -1.001669 -0.121598 2.175357 7 6 0 1.525508 -1.402795 0.590615 8 6 0 1.954652 1.138611 -0.513006 9 1 0 -0.223439 2.687276 -0.575520 10 6 0 2.951316 0.163203 -0.590292 11 6 0 2.732959 -1.107156 -0.045097 12 1 0 2.122674 2.121231 -0.951890 13 1 0 3.894313 0.387757 -1.085222 14 1 0 3.505829 -1.870948 -0.122228 15 8 0 -1.651245 1.329672 -0.202493 16 8 0 -1.716078 -1.098956 -1.190829 17 16 0 -2.047434 -0.290774 -0.023497 18 1 0 -0.485187 2.292618 1.170284 19 1 0 -0.922810 -1.777902 1.563810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484770 0.000000 3 C 2.486148 1.410034 0.000000 4 C 2.850123 2.511417 1.498833 0.000000 5 H 2.747937 2.163314 3.420669 4.672339 0.000000 6 H 1.103935 2.159763 2.866803 2.904013 3.478676 7 C 2.522290 1.402379 2.433013 3.799847 1.088213 8 C 3.776099 2.431886 1.400173 2.520703 3.891870 9 H 3.919488 3.437654 2.185042 1.109109 5.552054 10 C 4.284850 2.801838 2.422960 3.801018 3.410222 11 C 3.795050 2.422715 2.799374 4.297435 2.157171 12 H 4.646824 3.420675 2.162359 2.734903 4.981002 13 H 5.373020 3.890232 3.408996 4.675529 4.306804 14 H 4.674586 3.409420 3.888614 5.386415 2.482219 15 O 2.662230 2.929171 2.454972 1.437531 4.937871 16 O 2.650146 2.991137 3.390468 3.523318 3.993686 17 S 1.843294 2.666695 3.009844 2.739498 4.132646 18 H 3.032670 2.941663 2.167745 1.109211 5.039195 19 H 1.102947 2.168766 3.428534 3.944935 2.427327 6 7 8 9 10 6 H 0.000000 7 C 3.246460 0.000000 8 C 4.189900 2.803727 0.000000 9 H 4.007835 4.598626 2.673266 0.000000 10 C 4.832807 2.424834 1.396686 4.055889 0.000000 11 C 4.455243 1.396234 2.422431 4.839355 1.399547 12 H 4.956962 3.892901 1.089216 2.442603 2.156681 13 H 5.904360 3.409654 2.157197 4.743782 1.088404 14 H 5.353192 2.156150 3.408270 5.906803 2.159709 15 O 2.860472 4.264640 3.624282 2.005210 4.763885 16 O 3.577264 3.711299 4.352058 4.116081 4.872192 17 S 2.440738 3.792049 4.277786 3.535600 5.051223 18 H 2.665590 4.246762 3.180882 1.808894 4.409488 19 H 1.767357 2.661217 4.593365 5.000367 4.839101 11 12 13 14 15 11 C 0.000000 12 H 3.408402 0.000000 13 H 2.159947 2.482219 0.000000 14 H 1.089338 4.305688 2.485967 0.000000 15 O 5.018381 3.928183 5.693824 6.070076 0.000000 16 O 4.594203 5.016245 5.804994 5.385740 2.622831 17 S 4.849649 4.906065 6.073880 5.774550 1.677751 18 H 4.836535 3.366590 5.281650 5.910506 2.042418 19 H 4.050077 5.550401 5.908649 4.739644 3.647939 16 17 18 19 16 O 0.000000 17 S 1.457950 0.000000 18 H 4.311927 3.246481 0.000000 19 H 2.945892 2.448647 4.112847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101212 0.8169972 0.6797412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4570900076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762558447950E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104773 -0.000358888 -0.000321581 2 6 0.000105344 -0.000203213 -0.000300497 3 6 -0.000051784 -0.000252794 -0.000489181 4 6 -0.000013929 -0.000094382 -0.000614754 5 1 0.000035304 0.000016469 0.000035986 6 1 0.000021986 -0.000058324 -0.000017288 7 6 0.000338515 0.000066324 0.000233066 8 6 0.000090149 -0.000214200 -0.000291308 9 1 -0.000044716 -0.000113857 -0.000062396 10 6 0.000308809 0.000083900 0.000305451 11 6 0.000495453 0.000174306 0.000608051 12 1 -0.000001000 -0.000031548 -0.000041947 13 1 0.000026787 0.000017901 0.000049326 14 1 0.000039026 0.000053160 0.000097970 15 8 -0.000353258 0.000135912 0.001018950 16 8 -0.000627600 0.000808572 -0.000378480 17 16 -0.000552754 -0.000015812 0.000384746 18 1 0.000065355 0.000016394 -0.000161609 19 1 0.000013541 -0.000029924 -0.000054505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018950 RMS 0.000300270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033978418 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29135 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804301 -0.728164 1.263475 2 6 0 0.523779 -0.429746 0.670357 3 6 0 0.734659 0.843206 0.102133 4 6 0 -0.364080 1.862057 0.142756 5 1 0 1.365861 -2.392615 1.013830 6 1 0 -0.997257 -0.133353 2.173464 7 6 0 1.531849 -1.401976 0.595119 8 6 0 1.955696 1.135346 -0.518236 9 1 0 -0.226885 2.674787 -0.599568 10 6 0 2.957451 0.164465 -0.584869 11 6 0 2.742096 -1.103939 -0.033981 12 1 0 2.121766 2.116409 -0.961403 13 1 0 3.902248 0.391073 -1.075404 14 1 0 3.519372 -1.864135 -0.101513 15 8 0 -1.657647 1.330725 -0.189007 16 8 0 -1.724758 -1.088241 -1.196616 17 16 0 -2.051309 -0.290692 -0.020619 18 1 0 -0.470295 2.304509 1.154561 19 1 0 -0.919648 -1.786405 1.552450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484803 0.000000 3 C 2.487232 1.409878 0.000000 4 C 2.856405 2.513765 1.498978 0.000000 5 H 2.746329 2.163315 3.420548 4.674794 0.000000 6 H 1.104134 2.158872 2.871170 2.916564 3.468911 7 C 2.521571 1.402532 2.432980 3.801722 1.088226 8 C 3.776870 2.431594 1.400405 2.519202 3.891225 9 H 3.922297 3.437198 2.184408 1.109233 5.551437 10 C 4.285317 2.802041 2.423523 3.800503 3.409934 11 C 3.794935 2.423130 2.799947 4.298453 2.156992 12 H 4.647961 3.420396 2.162456 2.731902 4.980385 13 H 5.373514 3.890434 3.409492 4.674319 4.306632 14 H 4.674160 3.409814 3.889189 5.387520 2.482114 15 O 2.660250 2.931959 2.458774 1.437253 4.944864 16 O 2.651216 2.995851 3.386144 3.514202 4.017386 17 S 1.842637 2.669806 3.010384 2.740029 4.143092 18 H 3.052954 2.949371 2.166778 1.109412 5.045221 19 H 1.103034 2.168431 3.428558 3.950591 2.425109 6 7 8 9 10 6 H 0.000000 7 C 3.239900 0.000000 8 C 4.192228 2.803071 0.000000 9 H 4.021048 4.597871 2.672106 0.000000 10 C 4.830819 2.424552 1.396625 4.054864 0.000000 11 C 4.449450 1.396170 2.422256 4.838750 1.399537 12 H 4.961564 3.892274 1.089248 2.441079 2.156440 13 H 5.902145 3.409467 2.157184 4.742521 1.088402 14 H 5.345190 2.156185 3.408170 5.906294 2.159770 15 O 2.856730 4.272633 3.633568 2.005528 4.776609 16 O 3.577500 3.730178 4.353192 4.093955 4.885343 17 S 2.439218 3.801724 4.282207 3.529557 5.060950 18 H 2.694257 4.249658 3.170273 1.809233 4.399415 19 H 1.767558 2.659719 4.592599 5.001333 4.837967 11 12 13 14 15 11 C 0.000000 12 H 3.408161 0.000000 13 H 2.159995 2.481914 0.000000 14 H 1.089319 4.305514 2.486167 0.000000 15 O 5.030841 3.936732 5.707984 6.084104 0.000000 16 O 4.615706 5.012070 5.819472 5.413147 2.621293 17 S 4.861921 4.908539 6.084588 5.789193 1.676997 18 H 4.832143 3.351338 5.268123 5.905317 2.040401 19 H 4.048566 5.549920 5.907429 4.737777 3.646068 16 17 18 19 16 O 0.000000 17 S 1.457974 0.000000 18 H 4.314217 3.258178 0.000000 19 H 2.948390 2.447930 4.134708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160874 0.8138716 0.6776055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3537169214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764155753702E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090255 -0.000328129 -0.000290900 2 6 0.000097850 -0.000181554 -0.000256407 3 6 -0.000044007 -0.000221368 -0.000418137 4 6 -0.000023898 -0.000082755 -0.000551585 5 1 0.000030961 0.000016413 0.000032452 6 1 0.000018801 -0.000055410 -0.000017109 7 6 0.000297632 0.000067533 0.000213360 8 6 0.000082352 -0.000189821 -0.000250921 9 1 -0.000044606 -0.000111745 -0.000047793 10 6 0.000260698 0.000078515 0.000263475 11 6 0.000428939 0.000161625 0.000533749 12 1 -0.000000617 -0.000028673 -0.000036063 13 1 0.000021889 0.000016194 0.000041935 14 1 0.000030991 0.000049970 0.000085531 15 8 -0.000262052 0.000121916 0.000905493 16 8 -0.000575058 0.000714227 -0.000323562 17 16 -0.000477364 -0.000010700 0.000326448 18 1 0.000055420 0.000009221 -0.000158592 19 1 0.000011814 -0.000025460 -0.000051373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905493 RMS 0.000264328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039424475 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.55708 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802449 -0.735167 1.257395 2 6 0 0.525205 -0.432969 0.665152 3 6 0 0.733913 0.838571 0.093382 4 6 0 -0.362846 1.859876 0.131057 5 1 0 1.374249 -2.390386 1.022355 6 1 0 -0.993043 -0.145709 2.171594 7 6 0 1.538180 -1.401043 0.599752 8 6 0 1.956747 1.132135 -0.523310 9 1 0 -0.230586 2.661687 -0.624113 10 6 0 2.963421 0.165803 -0.579557 11 6 0 2.751060 -1.100600 -0.022941 12 1 0 2.120879 2.111644 -0.970698 13 1 0 3.909886 0.394438 -1.065914 14 1 0 3.532609 -1.857159 -0.081036 15 8 0 -1.663603 1.331685 -0.175451 16 8 0 -1.733702 -1.077557 -1.202325 17 16 0 -2.055119 -0.290573 -0.017795 18 1 0 -0.455523 2.316774 1.137980 19 1 0 -0.916513 -1.795218 1.540537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484838 0.000000 3 C 2.488370 1.409713 0.000000 4 C 2.862889 2.516153 1.499121 0.000000 5 H 2.744632 2.163320 3.420407 4.677247 0.000000 6 H 1.104330 2.158000 2.875786 2.929729 3.458814 7 C 2.520800 1.402699 2.432926 3.803573 1.088240 8 C 3.777684 2.431317 1.400648 2.517601 3.890571 9 H 3.925012 3.436615 2.183761 1.109359 5.550658 10 C 4.285781 2.802271 2.424082 3.799857 3.409647 11 C 3.794764 2.423558 2.800499 4.299365 2.156804 12 H 4.649148 3.420121 2.162558 2.728762 4.979758 13 H 5.374000 3.890662 3.409989 4.672952 4.306457 14 H 4.673649 3.410219 3.889741 5.388497 2.482000 15 O 2.658291 2.934535 2.462420 1.436976 4.951474 16 O 2.652298 3.000937 3.382236 3.505091 4.041297 17 S 1.841997 2.672969 3.010984 2.740506 4.153515 18 H 3.073917 2.957445 2.165878 1.109612 5.051612 19 H 1.103126 2.168081 3.428557 3.956373 2.422875 6 7 8 9 10 6 H 0.000000 7 C 3.233209 0.000000 8 C 4.194836 2.802402 0.000000 9 H 4.034699 4.596973 2.670977 0.000000 10 C 4.829024 2.424270 1.396551 4.053777 0.000000 11 C 4.443659 1.396098 2.422067 4.838019 1.399533 12 H 4.966502 3.891635 1.089281 2.439684 2.156193 13 H 5.900163 3.409279 2.157166 4.741214 1.088399 14 H 5.337127 2.156215 3.408053 5.905637 2.159832 15 O 2.853237 4.280205 3.642493 2.005926 4.788730 16 O 3.577743 3.749311 4.354677 4.071319 4.898648 17 S 2.437707 3.811339 4.286574 3.523121 5.070464 18 H 2.724171 4.252847 3.159478 1.809567 4.389281 19 H 1.767758 2.658189 4.591784 5.002021 4.836764 11 12 13 14 15 11 C 0.000000 12 H 3.407915 0.000000 13 H 2.160048 2.481614 0.000000 14 H 1.089301 4.305332 2.486366 0.000000 15 O 5.042670 3.945004 5.721462 6.097398 0.000000 16 O 4.637302 5.008238 5.833992 5.440506 2.619891 17 S 4.873965 4.910970 6.095004 5.803525 1.676264 18 H 4.827873 3.335632 5.254457 5.900247 2.038371 19 H 4.046980 5.549380 5.906124 4.735823 3.644212 16 17 18 19 16 O 0.000000 17 S 1.458000 0.000000 18 H 4.316509 3.269982 0.000000 19 H 2.950615 2.447198 4.157288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219736 0.8108048 0.6755042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2512955106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765560180622E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077038 -0.000295712 -0.000259638 2 6 0.000089222 -0.000160856 -0.000217881 3 6 -0.000037572 -0.000191104 -0.000354867 4 6 -0.000034653 -0.000070744 -0.000494593 5 1 0.000026531 0.000015900 0.000028474 6 1 0.000016094 -0.000051974 -0.000017024 7 6 0.000256963 0.000066283 0.000189871 8 6 0.000076021 -0.000166517 -0.000211942 9 1 -0.000044843 -0.000110731 -0.000033374 10 6 0.000218563 0.000073062 0.000227781 11 6 0.000366560 0.000146930 0.000463050 12 1 -0.000000038 -0.000025735 -0.000030371 13 1 0.000017640 0.000014593 0.000035851 14 1 0.000023690 0.000046335 0.000073768 15 8 -0.000183074 0.000110489 0.000801118 16 8 -0.000516318 0.000627590 -0.000271696 17 16 -0.000408168 -0.000008975 0.000276184 18 1 0.000046101 0.000001959 -0.000156995 19 1 0.000010243 -0.000020794 -0.000047716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801118 RMS 0.000231067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 43 Maximum DWI gradient std dev = 0.046576257 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.82281 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800645 -0.742354 1.251213 2 6 0 0.526633 -0.436158 0.660084 3 6 0 0.733220 0.833974 0.084859 4 6 0 -0.361653 1.857635 0.119010 5 1 0 1.382543 -2.388053 1.030909 6 1 0 -0.989003 -0.158584 2.169749 7 6 0 1.544438 -1.400023 0.604428 8 6 0 1.957834 1.129001 -0.528171 9 1 0 -0.234601 2.647861 -0.649340 10 6 0 2.969248 0.167217 -0.574298 11 6 0 2.759813 -1.097174 -0.012027 12 1 0 2.120081 2.106975 -0.979664 13 1 0 3.917282 0.397861 -1.056629 14 1 0 3.545476 -1.850089 -0.060896 15 8 0 -1.669148 1.332548 -0.161782 16 8 0 -1.742799 -1.066892 -1.207930 17 16 0 -2.058859 -0.290435 -0.015003 18 1 0 -0.440855 2.329538 1.120366 19 1 0 -0.913401 -1.804279 1.528159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484875 0.000000 3 C 2.489565 1.409538 0.000000 4 C 2.869589 2.518590 1.499264 0.000000 5 H 2.742840 2.163328 3.420247 4.679706 0.000000 6 H 1.104525 2.157148 2.880624 2.943508 3.448437 7 C 2.519975 1.402877 2.432853 3.805411 1.088255 8 C 3.778542 2.431051 1.400902 2.515903 3.889905 9 H 3.927603 3.435876 2.183097 1.109487 5.549669 10 C 4.286245 2.802522 2.424639 3.799091 3.409359 11 C 3.794540 2.423999 2.801036 4.300188 2.156607 12 H 4.650389 3.419850 2.162665 2.725482 4.979121 13 H 5.374482 3.890912 3.410489 4.671439 4.306279 14 H 4.673058 3.410634 3.890273 5.389363 2.481879 15 O 2.656326 2.936875 2.465924 1.436699 4.957641 16 O 2.653368 3.006264 3.378648 3.495882 4.065173 17 S 1.841368 2.676144 3.011640 2.740926 4.163794 18 H 3.095656 2.965968 2.165049 1.109811 5.058503 19 H 1.103222 2.167719 3.428535 3.962290 2.420621 6 7 8 9 10 6 H 0.000000 7 C 3.226411 0.000000 8 C 4.197678 2.801721 0.000000 9 H 4.048768 4.595899 2.669905 0.000000 10 C 4.827390 2.423988 1.396465 4.052638 0.000000 11 C 4.437873 1.396019 2.421865 4.837145 1.399534 12 H 4.971716 3.890983 1.089313 2.438482 2.155938 13 H 5.898371 3.409089 2.157143 4.739885 1.088397 14 H 5.329021 2.156239 3.407921 5.904812 2.159893 15 O 2.849932 4.287326 3.651119 2.006412 4.800301 16 O 3.577981 3.768494 4.356455 4.047972 4.912016 17 S 2.436210 3.820816 4.290917 3.516232 5.079776 18 H 2.755435 4.256432 3.148440 1.809898 4.379078 19 H 1.767955 2.656628 4.590927 5.002382 4.835502 11 12 13 14 15 11 C 0.000000 12 H 3.407661 0.000000 13 H 2.160107 2.481315 0.000000 14 H 1.089281 4.305141 2.486565 0.000000 15 O 5.053877 3.953090 5.734334 6.109964 0.000000 16 O 4.658821 5.004736 5.848497 5.467626 2.618618 17 S 4.885738 4.913419 6.105162 5.817490 1.675557 18 H 4.823790 3.319345 5.240614 5.895379 2.036320 19 H 4.045327 5.548792 5.904748 4.733791 3.642353 16 17 18 19 16 O 0.000000 17 S 1.458031 0.000000 18 H 4.318768 3.281960 0.000000 19 H 2.952596 2.446456 4.180674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277916 0.8078106 0.6734417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1506427832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766785689398E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065075 -0.000262636 -0.000228541 2 6 0.000079822 -0.000141133 -0.000184248 3 6 -0.000032426 -0.000162127 -0.000298737 4 6 -0.000046163 -0.000058413 -0.000443085 5 1 0.000022187 0.000014998 0.000024320 6 1 0.000013787 -0.000048151 -0.000016987 7 6 0.000217718 0.000063105 0.000164365 8 6 0.000070641 -0.000144488 -0.000175134 9 1 -0.000045504 -0.000111070 -0.000018710 10 6 0.000181679 0.000067691 0.000197195 11 6 0.000308722 0.000130794 0.000396785 12 1 0.000000635 -0.000022769 -0.000025001 13 1 0.000013935 0.000013092 0.000030827 14 1 0.000017199 0.000042338 0.000062796 15 8 -0.000114209 0.000101889 0.000706144 16 8 -0.000454136 0.000548252 -0.000223693 17 16 -0.000345088 -0.000009592 0.000232525 18 1 0.000037319 -0.000005676 -0.000157127 19 1 0.000008808 -0.000016105 -0.000043693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706144 RMS 0.000200582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056115554 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.08855 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798892 -0.749680 1.244965 2 6 0 0.528037 -0.439299 0.655136 3 6 0 0.732574 0.829435 0.076554 4 6 0 -0.360524 1.855336 0.106515 5 1 0 1.390638 -2.385665 1.039347 6 1 0 -0.985118 -0.171886 2.167935 7 6 0 1.550560 -1.398944 0.609067 8 6 0 1.958982 1.125967 -0.532759 9 1 0 -0.238996 2.633168 -0.675447 10 6 0 2.974944 0.168706 -0.569042 11 6 0 2.768309 -1.093704 -0.001295 12 1 0 2.119433 2.102447 -0.988187 13 1 0 3.924481 0.401349 -1.047436 14 1 0 3.557901 -1.842998 -0.041198 15 8 0 -1.674318 1.333311 -0.147948 16 8 0 -1.751929 -1.056234 -1.213408 17 16 0 -2.062522 -0.290297 -0.012227 18 1 0 -0.426281 2.342940 1.101523 19 1 0 -0.910311 -1.813521 1.515415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484916 0.000000 3 C 2.490818 1.409354 0.000000 4 C 2.876516 2.521086 1.499411 0.000000 5 H 2.740943 2.163340 3.420071 4.682183 0.000000 6 H 1.104717 2.156319 2.885651 2.957904 3.437841 7 C 2.519094 1.403066 2.432765 3.807248 1.088271 8 C 3.779447 2.430793 1.401168 2.514112 3.889227 9 H 3.930029 3.434945 2.182408 1.109620 5.548415 10 C 4.286711 2.802790 2.425197 3.798216 3.409069 11 C 3.794264 2.424451 2.801561 4.300937 2.156403 12 H 4.651689 3.419579 2.162778 2.722062 4.978472 13 H 5.374962 3.891178 3.410994 4.669791 4.306097 14 H 4.672387 3.411059 3.890789 5.390134 2.481752 15 O 2.654323 2.938956 2.469296 1.436425 4.963307 16 O 2.654403 3.011696 3.375278 3.486466 4.088768 17 S 1.840741 2.679286 3.012348 2.741284 4.173810 18 H 3.118287 2.975036 2.164302 1.110010 5.066041 19 H 1.103320 2.167351 3.428499 3.968347 2.418338 6 7 8 9 10 6 H 0.000000 7 C 3.219535 0.000000 8 C 4.200702 2.801026 0.000000 9 H 4.063231 4.594607 2.668918 0.000000 10 C 4.825882 2.423703 1.396368 4.051457 0.000000 11 C 4.432101 1.395932 2.421652 4.836108 1.399540 12 H 4.977141 3.890318 1.089345 2.437552 2.155675 13 H 5.896726 3.408894 2.157116 4.738558 1.088395 14 H 5.320894 2.156258 3.407774 5.903792 2.159956 15 O 2.846740 4.293964 3.659501 2.006996 4.811368 16 O 3.578204 3.787519 4.358457 4.023686 4.925344 17 S 2.434733 3.830073 4.295259 3.508810 5.088889 18 H 2.788168 4.260529 3.137098 1.810229 4.368800 19 H 1.768147 2.655038 4.590038 5.002357 4.834190 11 12 13 14 15 11 C 0.000000 12 H 3.407400 0.000000 13 H 2.160169 2.481016 0.000000 14 H 1.089261 4.304941 2.486763 0.000000 15 O 5.064469 3.961075 5.746667 6.121801 0.000000 16 O 4.680083 5.001543 5.862911 5.494303 2.617471 17 S 4.897194 4.915940 6.115082 5.831027 1.674880 18 H 4.819973 3.302331 5.226560 5.890806 2.034238 19 H 4.043611 5.548168 5.903310 4.731684 3.640472 16 17 18 19 16 O 0.000000 17 S 1.458068 0.000000 18 H 4.320952 3.294185 0.000000 19 H 2.954366 2.445708 4.204968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335488 0.8049044 0.6714245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0526447091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767846893764E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054347 -0.000229937 -0.000198345 2 6 0.000070087 -0.000122633 -0.000154899 3 6 -0.000028474 -0.000134525 -0.000249312 4 6 -0.000058382 -0.000045913 -0.000396381 5 1 0.000018092 0.000013792 0.000020234 6 1 0.000011819 -0.000044097 -0.000016953 7 6 0.000180912 0.000058560 0.000138559 8 6 0.000065561 -0.000123944 -0.000141234 9 1 -0.000046626 -0.000112969 -0.000003350 10 6 0.000149520 0.000062368 0.000170719 11 6 0.000256005 0.000113999 0.000335731 12 1 0.000001300 -0.000019824 -0.000020082 13 1 0.000010691 0.000011690 0.000026643 14 1 0.000011601 0.000038087 0.000052741 15 8 -0.000053552 0.000096242 0.000620416 16 8 -0.000391214 0.000476333 -0.000180235 17 16 -0.000288154 -0.000011638 0.000194450 18 1 0.000028974 -0.000014015 -0.000159230 19 1 0.000007494 -0.000011573 -0.000039472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620416 RMS 0.000173072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069046726 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35428 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797195 -0.757101 1.238694 2 6 0 0.529397 -0.442378 0.650294 3 6 0 0.731966 0.824971 0.068465 4 6 0 -0.359489 1.852977 0.093475 5 1 0 1.398438 -2.383270 1.047539 6 1 0 -0.981374 -0.185516 2.166156 7 6 0 1.556485 -1.397833 0.613594 8 6 0 1.960211 1.123057 -0.537016 9 1 0 -0.243849 2.617449 -0.702622 10 6 0 2.980514 0.170267 -0.563748 11 6 0 2.776503 -1.090231 0.009198 12 1 0 2.118988 2.098104 -0.996160 13 1 0 3.931514 0.404904 -1.038242 14 1 0 3.569813 -1.835969 -0.022056 15 8 0 -1.679138 1.333974 -0.133893 16 8 0 -1.760964 -1.045568 -1.218741 17 16 0 -2.066095 -0.290175 -0.009453 18 1 0 -0.411802 2.357111 1.081237 19 1 0 -0.907244 -1.822875 1.502412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484962 0.000000 3 C 2.492132 1.409161 0.000000 4 C 2.883682 2.523652 1.499564 0.000000 5 H 2.738936 2.163353 3.419881 4.684691 0.000000 6 H 1.104906 2.155515 2.890835 2.972912 3.427088 7 C 2.518153 1.403264 2.432665 3.809100 1.088289 8 C 3.780401 2.430539 1.401445 2.512232 3.888538 9 H 3.932237 3.433778 2.181689 1.109757 5.546833 10 C 4.287178 2.803071 2.425758 3.797245 3.408777 11 C 3.793936 2.424913 2.802079 4.301629 2.156192 12 H 4.653052 3.419307 2.162897 2.718499 4.977812 13 H 5.375442 3.891457 3.411505 4.668019 4.305911 14 H 4.671638 3.411492 3.891295 5.390833 2.481620 15 O 2.652247 2.940749 2.472540 1.436153 4.968417 16 O 2.655381 3.017098 3.372019 3.476723 4.111847 17 S 1.840108 2.682352 3.013099 2.741569 4.183452 18 H 3.141916 2.984746 2.163646 1.110208 5.074379 19 H 1.103419 2.166983 3.428455 3.974547 2.416014 6 7 8 9 10 6 H 0.000000 7 C 3.212614 0.000000 8 C 4.203859 2.800319 0.000000 9 H 4.078045 4.593051 2.668055 0.000000 10 C 4.824470 2.423413 1.396259 4.050247 0.000000 11 C 4.426354 1.395836 2.421430 4.834884 1.399551 12 H 4.982711 3.889639 1.089376 2.436982 2.155403 13 H 5.895187 3.408693 2.157083 4.737262 1.088393 14 H 5.312774 2.156271 3.407614 5.902552 2.160020 15 O 2.843581 4.300089 3.667678 2.007689 4.821965 16 O 3.578405 3.806180 4.360599 3.998214 4.938510 17 S 2.433280 3.839034 4.299615 3.500763 5.097795 18 H 2.822484 4.265261 3.125393 1.810562 4.358448 19 H 1.768331 2.653417 4.589127 5.001874 4.832835 11 12 13 14 15 11 C 0.000000 12 H 3.407133 0.000000 13 H 2.160234 2.480715 0.000000 14 H 1.089240 4.304730 2.486961 0.000000 15 O 5.074444 3.969025 5.758510 6.132906 0.000000 16 O 4.700897 4.998624 5.877138 5.520323 2.616450 17 S 4.908278 4.918576 6.124774 5.844065 1.674241 18 H 4.816505 3.284442 5.212264 5.886632 2.032115 19 H 4.041837 5.547524 5.901822 4.729505 3.638545 16 17 18 19 16 O 0.000000 17 S 1.458116 0.000000 18 H 4.323004 3.306723 0.000000 19 H 2.955963 2.444962 4.230264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392481 0.8021028 0.6694612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9582786961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768759353656E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044865 -0.000198669 -0.000169788 2 6 0.000060415 -0.000105543 -0.000129383 3 6 -0.000025706 -0.000108495 -0.000206243 4 6 -0.000071146 -0.000033458 -0.000353837 5 1 0.000014389 0.000012385 0.000016428 6 1 0.000010143 -0.000039975 -0.000016878 7 6 0.000147563 0.000053172 0.000113990 8 6 0.000060368 -0.000105187 -0.000110992 9 1 -0.000048206 -0.000116550 0.000013113 10 6 0.000121675 0.000057187 0.000147546 11 6 0.000208950 0.000097313 0.000280708 12 1 0.000001863 -0.000016971 -0.000015731 13 1 0.000007847 0.000010375 0.000023117 14 1 0.000006969 0.000033709 0.000043723 15 8 0.000000478 0.000093583 0.000543553 16 8 -0.000330164 0.000412145 -0.000141949 17 16 -0.000237565 -0.000014279 0.000161295 18 1 0.000020962 -0.000023370 -0.000163449 19 1 0.000006298 -0.000007372 -0.000035224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543553 RMS 0.000148828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086609425 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62000 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795563 -0.764572 1.232442 2 6 0 0.530689 -0.445380 0.645556 3 6 0 0.731385 0.820601 0.060596 4 6 0 -0.358581 1.850546 0.079806 5 1 0 1.405859 -2.380913 1.055376 6 1 0 -0.977763 -0.199375 2.164423 7 6 0 1.562159 -1.396717 0.617949 8 6 0 1.961529 1.120295 -0.540892 9 1 0 -0.249242 2.600543 -0.731014 10 6 0 2.985950 0.171895 -0.558390 11 6 0 2.784348 -1.086798 0.019396 12 1 0 2.118780 2.093991 -1.003487 13 1 0 3.938391 0.408523 -1.028986 14 1 0 3.581144 -1.829080 -0.003578 15 8 0 -1.683626 1.334537 -0.119570 16 8 0 -1.769772 -1.034878 -1.223918 17 16 0 -2.069567 -0.290086 -0.006673 18 1 0 -0.397437 2.372155 1.059303 19 1 0 -0.904208 -1.832276 1.489261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485013 0.000000 3 C 2.493505 1.408959 0.000000 4 C 2.891084 2.526292 1.499727 0.000000 5 H 2.736817 2.163369 3.419678 4.687241 0.000000 6 H 1.105094 2.154739 2.896140 2.988510 3.416248 7 C 2.517153 1.403472 2.432555 3.810978 1.088308 8 C 3.781401 2.430288 1.401734 2.510267 3.887839 9 H 3.934161 3.432329 2.180933 1.109900 5.544858 10 C 4.287644 2.803359 2.426320 3.796190 3.408483 11 C 3.793557 2.425381 2.802593 4.302284 2.155973 12 H 4.654478 3.419033 2.163021 2.714794 4.977142 13 H 5.375921 3.891744 3.412021 4.666135 4.305721 14 H 4.670813 3.411932 3.891794 5.391478 2.481485 15 O 2.650067 2.942229 2.475654 1.435882 4.972925 16 O 2.656285 3.022343 3.368763 3.466529 4.134202 17 S 1.839465 2.685303 3.013882 2.741762 4.192624 18 H 3.166629 2.995181 2.163093 1.110405 5.083655 19 H 1.103517 2.166621 3.428411 3.980885 2.413642 6 7 8 9 10 6 H 0.000000 7 C 3.205684 0.000000 8 C 4.207101 2.799599 0.000000 9 H 4.093145 4.591182 2.667356 0.000000 10 C 4.823129 2.423118 1.396141 4.049025 0.000000 11 C 4.420650 1.395730 2.421201 4.833453 1.399567 12 H 4.988363 3.888949 1.089407 2.436876 2.155122 13 H 5.893723 3.408484 2.157044 4.736033 1.088392 14 H 5.304696 2.156279 3.407444 5.901066 2.160086 15 O 2.840379 4.305671 3.675671 2.008504 4.832105 16 O 3.578575 3.824286 4.362785 3.971303 4.951375 17 S 2.431856 3.847625 4.303986 3.491989 5.106474 18 H 2.858467 4.270738 3.113278 1.810899 4.348032 19 H 1.768507 2.651765 4.588206 5.000848 4.831449 11 12 13 14 15 11 C 0.000000 12 H 3.406859 0.000000 13 H 2.160302 2.480410 0.000000 14 H 1.089217 4.304511 2.487158 0.000000 15 O 5.083795 3.976980 5.769888 6.143267 0.000000 16 O 4.721073 4.995923 5.891055 5.545474 2.615556 17 S 4.918935 4.921353 6.134227 5.856539 1.673648 18 H 4.813473 3.265552 5.197711 5.882958 2.029944 19 H 4.040010 5.546875 5.900297 4.727257 3.636556 16 17 18 19 16 O 0.000000 17 S 1.458176 0.000000 18 H 4.324844 3.319616 0.000000 19 H 2.957429 2.444224 4.256632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448875 0.7994230 0.6675632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8685934499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769539705739E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036670 -0.000169832 -0.000143611 2 6 0.000051168 -0.000090086 -0.000107383 3 6 -0.000024053 -0.000084308 -0.000169323 4 6 -0.000084196 -0.000021253 -0.000315073 5 1 0.000011193 0.000010889 0.000013075 6 1 0.000008720 -0.000035949 -0.000016728 7 6 0.000118473 0.000047465 0.000091910 8 6 0.000054785 -0.000088468 -0.000084998 9 1 -0.000050174 -0.000121754 0.000030947 10 6 0.000097875 0.000052173 0.000127110 11 6 0.000168102 0.000081536 0.000232456 12 1 0.000002257 -0.000014299 -0.000012027 13 1 0.000005387 0.000009152 0.000020107 14 1 0.000003343 0.000029372 0.000035856 15 8 0.000049117 0.000093868 0.000475157 16 8 -0.000273433 0.000356010 -0.000109341 17 16 -0.000193655 -0.000016867 0.000132728 18 1 0.000013199 -0.000033990 -0.000169726 19 1 0.000005219 -0.000003656 -0.000031137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475157 RMS 0.000128202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110133943 at pt 142 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.88572 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794003 -0.772051 1.226256 2 6 0 0.531896 -0.448293 0.640930 3 6 0 0.730820 0.816340 0.052960 4 6 0 -0.357839 1.848025 0.065454 5 1 0 1.412844 -2.378630 1.062789 6 1 0 -0.974285 -0.213365 2.162745 7 6 0 1.567541 -1.395616 0.622093 8 6 0 1.962930 1.117697 -0.544354 9 1 0 -0.255253 2.582300 -0.760696 10 6 0 2.991238 0.173579 -0.552960 11 6 0 2.791807 -1.083443 0.029249 12 1 0 2.118821 2.090141 -1.010105 13 1 0 3.945104 0.412197 -1.019643 14 1 0 3.591841 -1.822401 0.014139 15 8 0 -1.687783 1.335003 -0.104950 16 8 0 -1.778230 -1.024142 -1.228935 17 16 0 -2.072924 -0.290043 -0.003884 18 1 0 -0.383229 2.388119 1.035550 19 1 0 -0.901210 -1.841659 1.476072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485071 0.000000 3 C 2.494934 1.408750 0.000000 4 C 2.898707 2.529007 1.499902 0.000000 5 H 2.734592 2.163385 3.419465 4.689841 0.000000 6 H 1.105280 2.153995 2.901529 3.004657 3.405387 7 C 2.516095 1.403687 2.432441 3.812892 1.088328 8 C 3.782445 2.430038 1.402032 2.508229 3.887133 9 H 3.935721 3.430547 2.180135 1.110048 5.542424 10 C 4.288109 2.803652 2.426885 3.795065 3.408187 11 C 3.793129 2.425854 2.803107 4.302916 2.155748 12 H 4.655964 3.418756 2.163151 2.710957 4.976465 13 H 5.376397 3.892035 3.412541 4.664157 4.305528 14 H 4.669914 3.412376 3.892288 5.392090 2.481347 15 O 2.647760 2.943375 2.478626 1.435612 4.976804 16 O 2.657106 3.027322 3.365407 3.455763 4.155669 17 S 1.838807 2.688106 3.014680 2.741835 4.201257 18 H 3.192457 3.006395 2.162655 1.110600 5.093968 19 H 1.103614 2.166270 3.428372 3.987339 2.411221 6 7 8 9 10 6 H 0.000000 7 C 3.198782 0.000000 8 C 4.210385 2.798871 0.000000 9 H 4.108437 4.588954 2.666871 0.000000 10 C 4.821841 2.422816 1.396013 4.047813 0.000000 11 C 4.415008 1.395617 2.420966 4.831797 1.399587 12 H 4.994038 3.888250 1.089437 2.437345 2.154832 13 H 5.892310 3.408269 2.157000 4.734913 1.088390 14 H 5.296699 2.156281 3.407264 5.899313 2.160154 15 O 2.837070 4.310685 3.683477 2.009451 4.841782 16 O 3.578712 3.841676 4.364906 3.942731 4.963799 17 S 2.430466 3.855790 4.308359 3.482391 5.114896 18 H 2.896141 4.277044 3.100731 1.811239 4.337578 19 H 1.768673 2.650088 4.587288 4.999181 4.830042 11 12 13 14 15 11 C 0.000000 12 H 3.406582 0.000000 13 H 2.160372 2.480101 0.000000 14 H 1.089194 4.304283 2.487354 0.000000 15 O 5.092506 3.984943 5.780801 6.152871 0.000000 16 O 4.740441 4.993361 5.904526 5.569571 2.614783 17 S 4.929116 4.924274 6.143417 5.868391 1.673118 18 H 4.810950 3.245574 5.182911 5.879877 2.027722 19 H 4.038139 5.546235 5.898748 4.724948 3.634490 16 17 18 19 16 O 0.000000 17 S 1.458251 0.000000 18 H 4.326366 3.332873 0.000000 19 H 2.958811 2.443501 4.284086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504611 0.7968808 0.6657429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7846244426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770205570955E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029772 -0.000144289 -0.000120544 2 6 0.000042669 -0.000076450 -0.000088720 3 6 -0.000023434 -0.000062278 -0.000138413 4 6 -0.000097071 -0.000009566 -0.000279994 5 1 0.000008573 0.000009420 0.000010284 6 1 0.000007515 -0.000032180 -0.000016488 7 6 0.000094177 0.000041897 0.000073197 8 6 0.000048826 -0.000073998 -0.000063599 9 1 -0.000052379 -0.000128293 0.000050141 10 6 0.000077950 0.000047423 0.000109146 11 6 0.000133827 0.000067382 0.000191522 12 1 0.000002450 -0.000011896 -0.000009007 13 1 0.000003319 0.000008026 0.000017518 14 1 0.000000705 0.000025260 0.000029218 15 8 0.000092989 0.000096708 0.000414870 16 8 -0.000223256 0.000308328 -0.000082328 17 16 -0.000156549 -0.000019013 0.000108341 18 1 0.000005645 -0.000045945 -0.000177735 19 1 0.000004271 -0.000000534 -0.000027409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414870 RMS 0.000111520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140561378 at pt 188 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.15144 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792523 -0.779503 1.220173 2 6 0 0.533008 -0.451108 0.636432 3 6 0 0.730261 0.812201 0.045570 4 6 0 -0.357297 1.845386 0.050409 5 1 0 1.419369 -2.376441 1.069750 6 1 0 -0.970944 -0.227406 2.161133 7 6 0 1.572609 -1.394546 0.626011 8 6 0 1.964397 1.115276 -0.547391 9 1 0 -0.261946 2.562609 -0.791639 10 6 0 2.996354 0.175310 -0.547470 11 6 0 2.798855 -1.080191 0.038723 12 1 0 2.119094 2.086575 -1.015989 13 1 0 3.951631 0.415909 -1.010231 14 1 0 3.601876 -1.815982 0.031032 15 8 0 -1.691600 1.335378 -0.090033 16 8 0 -1.786245 -1.013338 -1.233794 17 16 0 -2.076154 -0.290051 -0.001085 18 1 0 -0.369247 2.404970 1.009876 19 1 0 -0.898264 -1.850977 1.462931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485136 0.000000 3 C 2.496414 1.408536 0.000000 4 C 2.906512 2.531788 1.500093 0.000000 5 H 2.732272 2.163403 3.419247 4.692486 0.000000 6 H 1.105464 2.153283 2.906972 3.021289 3.394564 7 C 2.514986 1.403907 2.432322 3.814841 1.088350 8 C 3.783527 2.429788 1.402337 2.506131 3.886424 9 H 3.936827 3.428385 2.179294 1.110200 5.539477 10 C 4.288569 2.803944 2.427449 3.793889 3.407890 11 C 3.792656 2.426328 2.803619 4.303538 2.155519 12 H 4.657503 3.418479 2.163283 2.707007 4.975785 13 H 5.376868 3.892326 3.413062 4.662105 4.305333 14 H 4.668950 3.412821 3.892779 5.392684 2.481207 15 O 2.645316 2.944174 2.481434 1.435338 4.980043 16 O 2.657840 3.031960 3.361870 3.444324 4.176162 17 S 1.838135 2.690741 3.015477 2.741753 4.209322 18 H 3.219356 3.018395 2.162341 1.110791 5.105353 19 H 1.103708 2.165935 3.428341 3.993866 2.408761 6 7 8 9 10 6 H 0.000000 7 C 3.191939 0.000000 8 C 4.213683 2.798138 0.000000 9 H 4.123800 4.586327 2.666653 0.000000 10 C 4.820598 2.422510 1.395877 4.046646 0.000000 11 C 4.409451 1.395495 2.420728 4.829907 1.399611 12 H 4.999695 3.887545 1.089466 2.438503 2.154537 13 H 5.890938 3.408047 2.156950 4.733956 1.088388 14 H 5.288817 2.156278 3.407078 5.897285 2.160223 15 O 2.833618 4.315120 3.691062 2.010536 4.850972 16 O 3.578817 3.858250 4.366860 3.912337 4.975659 17 S 2.429115 3.863499 4.312708 3.471886 5.123030 18 H 2.935445 4.284213 3.087764 1.811580 4.327123 19 H 1.768828 2.648392 4.586380 4.996772 4.828624 11 12 13 14 15 11 C 0.000000 12 H 3.406303 0.000000 13 H 2.160442 2.479788 0.000000 14 H 1.089169 4.304049 2.487548 0.000000 15 O 5.100563 3.992879 5.791221 6.161706 0.000000 16 O 4.758878 4.990849 5.917428 5.592484 2.614118 17 S 4.938787 4.927320 6.152312 5.879585 1.672667 18 H 4.808988 3.224492 5.167900 5.877448 2.025449 19 H 4.036233 5.545612 5.897185 4.722586 3.632347 16 17 18 19 16 O 0.000000 17 S 1.458342 0.000000 18 H 4.327444 3.346448 0.000000 19 H 2.960148 2.442797 4.312564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559621 0.7944876 0.6640123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7072521478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770775209331E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024175 -0.000122733 -0.000101092 2 6 0.000035252 -0.000064948 -0.000073310 3 6 -0.000023640 -0.000042622 -0.000113424 4 6 -0.000109113 0.000001218 -0.000248827 5 1 0.000006535 0.000008087 0.000008081 6 1 0.000006539 -0.000028831 -0.000016208 7 6 0.000074743 0.000036864 0.000058297 8 6 0.000042666 -0.000061853 -0.000046767 9 1 -0.000054577 -0.000135585 0.000070290 10 6 0.000061849 0.000043010 0.000093703 11 6 0.000106288 0.000055495 0.000158070 12 1 0.000002452 -0.000009833 -0.000006662 13 1 0.000001652 0.000007017 0.000015308 14 1 -0.000001035 0.000021550 0.000023829 15 8 0.000132093 0.000101466 0.000362399 16 8 -0.000181264 0.000269073 -0.000060858 17 16 -0.000126414 -0.000020318 0.000088140 18 1 -0.000001668 -0.000059022 -0.000186835 19 1 0.000003467 0.000001963 -0.000024137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362399 RMS 0.000098945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177673050 at pt 186 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.41715 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791126 -0.786905 1.214216 2 6 0 0.534023 -0.453826 0.632075 3 6 0 0.729701 0.808185 0.038439 4 6 0 -0.356987 1.842590 0.034709 5 1 0 1.425450 -2.374355 1.076277 6 1 0 -0.967740 -0.241449 2.159593 7 6 0 1.577367 -1.393511 0.629712 8 6 0 1.965907 1.113034 -0.550014 9 1 0 -0.269361 2.541414 -0.823692 10 6 0 3.001281 0.177079 -0.541944 11 6 0 2.805493 -1.077053 0.047808 12 1 0 2.119561 2.083296 -1.021161 13 1 0 3.957945 0.419647 -1.000791 14 1 0 3.611261 -1.809837 0.047089 15 8 0 -1.695052 1.335671 -0.074852 16 8 0 -1.793776 -1.002446 -1.238503 17 16 0 -2.079254 -0.290109 0.001723 18 1 0 -0.355576 2.422583 0.982267 19 1 0 -0.895381 -1.860199 1.449891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485210 0.000000 3 C 2.497935 1.408320 0.000000 4 C 2.914440 2.534615 1.500299 0.000000 5 H 2.729878 2.163421 3.419026 4.695165 0.000000 6 H 1.105646 2.152605 2.912444 3.038317 3.383817 7 C 2.513836 1.404130 2.432202 3.816819 1.088372 8 C 3.784640 2.429542 1.402646 2.503994 3.885717 9 H 3.937386 3.425805 2.178411 1.110353 5.535978 10 C 4.289023 2.804233 2.428007 3.792680 3.407594 11 C 3.792144 2.426799 2.804126 4.304157 2.155287 12 H 4.659084 3.418202 2.163417 2.702978 4.975107 13 H 5.377332 3.892615 3.413579 4.660007 4.305136 14 H 4.667931 3.413264 3.893264 5.393271 2.481064 15 O 2.642746 2.944625 2.484050 1.435057 4.982663 16 O 2.658494 3.036230 3.358110 3.432151 4.195683 17 S 1.837449 2.693207 3.016260 2.741478 4.216835 18 H 3.247202 3.031130 2.162156 1.110973 5.117764 19 H 1.103799 2.165619 3.428318 4.000407 2.406283 6 7 8 9 10 6 H 0.000000 7 C 3.185177 0.000000 8 C 4.216975 2.797407 0.000000 9 H 4.139088 4.583276 2.666757 0.000000 10 C 4.819398 2.422202 1.395736 4.045561 0.000000 11 C 4.403993 1.395368 2.420491 4.827788 1.399638 12 H 5.005303 3.886843 1.089494 2.440454 2.154239 13 H 5.889605 3.407820 2.156896 4.733220 1.088387 14 H 5.281076 2.156270 3.406889 5.894987 2.160293 15 O 2.830024 4.318978 3.698374 2.011759 4.859636 16 O 3.578897 3.873986 4.368580 3.880058 4.986887 17 S 2.427805 3.870755 4.317007 3.460425 5.130855 18 H 2.976224 4.292219 3.074425 1.811917 4.316713 19 H 1.768973 2.646691 4.585488 4.993523 4.827203 11 12 13 14 15 11 C 0.000000 12 H 3.406024 0.000000 13 H 2.160513 2.479475 0.000000 14 H 1.089144 4.303814 2.487738 0.000000 15 O 5.107953 4.000715 5.801107 6.169769 0.000000 16 O 4.776341 4.988311 5.929684 5.614183 2.613546 17 S 4.947944 4.930456 6.160889 5.890126 1.672315 18 H 4.807601 3.202366 5.152741 5.875690 2.023135 19 H 4.034306 5.545009 5.895618 4.720192 3.630137 16 17 18 19 16 O 0.000000 17 S 1.458451 0.000000 18 H 4.327940 3.360243 0.000000 19 H 2.961471 2.442115 4.341922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613875 0.7922463 0.6623786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6369949436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771266952312E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019825 -0.000105510 -0.000085576 2 6 0.000029038 -0.000055513 -0.000061119 3 6 -0.000024520 -0.000025763 -0.000094036 4 6 -0.000119655 0.000010733 -0.000222158 5 1 0.000005039 0.000006960 0.000006435 6 1 0.000005775 -0.000026018 -0.000015942 7 6 0.000060106 0.000032554 0.000047044 8 6 0.000036911 -0.000052031 -0.000034113 9 1 -0.000056487 -0.000142807 0.000090549 10 6 0.000049370 0.000039294 0.000080927 11 6 0.000085108 0.000046047 0.000132010 12 1 0.000002312 -0.000008142 -0.000004912 13 1 0.000000401 0.000006156 0.000013478 14 1 -0.000002036 0.000018389 0.000019639 15 8 0.000166050 0.000107239 0.000317502 16 8 -0.000148366 0.000238069 -0.000044295 17 16 -0.000103045 -0.000020810 0.000072091 18 1 -0.000008647 -0.000072712 -0.000196069 19 1 0.000002821 0.000003865 -0.000021457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317502 RMS 0.000090303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219434496 at pt 276 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.68286 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789809 -0.794252 1.208382 2 6 0 0.534951 -0.456455 0.627864 3 6 0 0.729139 0.804290 0.031568 4 6 0 -0.356926 1.839595 0.018431 5 1 0 1.431136 -2.372365 1.082417 6 1 0 -0.964666 -0.255480 2.158121 7 6 0 1.581842 -1.392509 0.633223 8 6 0 1.967436 1.110969 -0.552253 9 1 0 -0.277502 2.518722 -0.856611 10 6 0 3.006014 0.178886 -0.536404 11 6 0 2.811748 -1.074017 0.056522 12 1 0 2.120176 2.080300 -1.025672 13 1 0 3.964033 0.423410 -0.991365 14 1 0 3.620047 -1.803948 0.062350 15 8 0 -1.698106 1.335892 -0.059480 16 8 0 -1.800853 -0.991457 -1.243068 17 16 0 -2.082233 -0.290206 0.004538 18 1 0 -0.342311 2.440751 0.952797 19 1 0 -0.892569 -1.869316 1.436953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485294 0.000000 3 C 2.499487 1.408103 0.000000 4 C 2.922418 2.537459 1.500522 0.000000 5 H 2.727435 2.163441 3.418804 4.697855 0.000000 6 H 1.105827 2.151959 2.917929 3.055644 3.373160 7 C 2.512658 1.404354 2.432081 3.818808 1.088395 8 C 3.785776 2.429301 1.402953 2.501846 3.885020 9 H 3.937316 3.422780 2.177491 1.110504 5.531908 10 C 4.289470 2.804519 2.428556 3.791459 3.407302 11 C 3.791604 2.427265 2.804625 4.304774 2.155054 12 H 4.660694 3.417930 2.163549 2.698912 4.974439 13 H 5.377788 3.892899 3.414088 4.657891 4.304939 14 H 4.666873 3.413702 3.893739 5.393853 2.480920 15 O 2.640075 2.944740 2.486445 1.434765 4.984702 16 O 2.659081 3.040164 3.354142 3.419234 4.214326 17 S 1.836754 2.695519 3.017029 2.740972 4.223857 18 H 3.275794 3.044499 2.162099 1.111144 5.131082 19 H 1.103887 2.165321 3.428296 4.006887 2.403821 6 7 8 9 10 6 H 0.000000 7 C 3.178498 0.000000 8 C 4.220252 2.796684 0.000000 9 H 4.154154 4.579793 2.667236 0.000000 10 C 4.818240 2.421895 1.395591 4.044607 0.000000 11 C 4.398638 1.395238 2.420255 4.825459 1.399667 12 H 5.010854 3.886148 1.089522 2.443288 2.153942 13 H 5.888312 3.407592 2.156839 4.732770 1.088385 14 H 5.273481 2.156259 3.406700 5.892441 2.160365 15 O 2.826332 4.322277 3.705349 2.013111 4.867737 16 O 3.578961 3.888951 4.370060 3.845946 4.997504 17 S 2.426537 3.877598 4.321241 3.448000 5.138377 18 H 3.018243 4.300975 3.060788 1.812246 4.306395 19 H 1.769110 2.645002 4.584612 4.989351 4.825787 11 12 13 14 15 11 C 0.000000 12 H 3.405750 0.000000 13 H 2.160582 2.479167 0.000000 14 H 1.089119 4.303579 2.487925 0.000000 15 O 5.114675 4.008359 5.810408 6.177070 0.000000 16 O 4.792894 4.985722 5.941306 5.634751 2.613043 17 S 4.956622 4.933647 6.169149 5.900064 1.672078 18 H 4.806765 3.179325 5.137512 5.874576 2.020792 19 H 4.032375 5.544423 5.894056 4.717786 3.627887 16 17 18 19 16 O 0.000000 17 S 1.458578 0.000000 18 H 4.327727 3.374115 0.000000 19 H 2.962791 2.441455 4.371941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667427 0.7901494 0.6608411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5738426129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771698521109E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016598 -0.000092625 -0.000073979 2 6 0.000024135 -0.000048319 -0.000051951 3 6 -0.000025636 -0.000011775 -0.000079954 4 6 -0.000128138 0.000018590 -0.000200702 5 1 0.000004005 0.000006059 0.000005259 6 1 0.000005221 -0.000023833 -0.000015779 7 6 0.000049555 0.000029123 0.000038988 8 6 0.000031830 -0.000044273 -0.000024842 9 1 -0.000057847 -0.000149100 0.000109855 10 6 0.000040338 0.000036318 0.000071081 11 6 0.000069753 0.000039139 0.000112644 12 1 0.000002102 -0.000006811 -0.000003646 13 1 -0.000000457 0.000005477 0.000012045 14 1 -0.000002494 0.000015849 0.000016539 15 8 0.000194330 0.000113022 0.000279976 16 8 -0.000124574 0.000214799 -0.000031873 17 16 -0.000085912 -0.000020614 0.000060191 18 1 -0.000015148 -0.000086305 -0.000204424 19 1 0.000002337 0.000005279 -0.000019427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279976 RMS 0.000085010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261929729 at pt 272 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94858 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788563 -0.801555 1.202649 2 6 0 0.535810 -0.459013 0.623787 3 6 0 0.728584 0.800504 0.024949 4 6 0 -0.357117 1.836357 0.001677 5 1 0 1.436498 -2.370462 1.088217 6 1 0 -0.961699 -0.269524 2.156703 7 6 0 1.586082 -1.391536 0.636571 8 6 0 1.968972 1.109079 -0.554141 9 1 0 -0.286341 2.494596 -0.890095 10 6 0 3.010568 0.180744 -0.530855 11 6 0 2.817672 -1.071059 0.064907 12 1 0 2.120899 2.077577 -1.029585 13 1 0 3.969904 0.427215 -0.981968 14 1 0 3.628320 -1.798269 0.076904 15 8 0 -1.700723 1.336053 -0.044019 16 8 0 -1.807579 -0.980377 -1.247489 17 16 0 -2.085111 -0.290322 0.007368 18 1 0 -0.329536 2.459220 0.921607 19 1 0 -0.889828 -1.878343 1.424072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485389 0.000000 3 C 2.501061 1.407889 0.000000 4 C 2.930368 2.540288 1.500760 0.000000 5 H 2.724969 2.163463 3.418583 4.700527 0.000000 6 H 1.106007 2.151342 2.923421 3.073173 3.362581 7 C 2.511465 1.404576 2.431959 3.820786 1.088419 8 C 3.786929 2.429070 1.403256 2.499712 3.884338 9 H 3.936548 3.419294 2.176540 1.110650 5.527267 10 C 4.289912 2.804802 2.429088 3.790244 3.407014 11 C 3.791044 2.427723 2.805108 4.305386 2.154821 12 H 4.662320 3.417664 2.163676 2.694856 4.973785 13 H 5.378237 3.893180 3.414584 4.655787 4.304743 14 H 4.665789 3.414133 3.894199 5.394430 2.480775 15 O 2.637344 2.944538 2.488594 1.434457 4.986217 16 O 2.659614 3.043841 3.350039 3.405620 4.232245 17 S 1.836053 2.697713 3.017796 2.740211 4.230478 18 H 3.304897 3.058366 2.162164 1.111302 5.145140 19 H 1.103972 2.165040 3.428268 4.013226 2.401410 6 7 8 9 10 6 H 0.000000 7 C 3.171892 0.000000 8 C 4.223512 2.795975 0.000000 9 H 4.168866 4.575882 2.668137 0.000000 10 C 4.817117 2.421593 1.395446 4.043831 0.000000 11 C 4.393372 1.395106 2.420024 4.822947 1.399697 12 H 5.016345 3.885466 1.089548 2.447073 2.153652 13 H 5.887055 3.407365 2.156781 4.732666 1.088383 14 H 5.266013 2.156246 3.406512 5.889680 2.160435 15 O 2.822625 4.325046 3.711927 2.014583 4.875244 16 O 3.579015 3.903289 4.371373 3.810162 5.007625 17 S 2.425310 3.884098 4.325414 3.434644 5.145632 18 H 3.061231 4.310355 3.046942 1.812562 4.296208 19 H 1.769240 2.643344 4.583749 4.984191 4.824383 11 12 13 14 15 11 C 0.000000 12 H 3.405482 0.000000 13 H 2.160651 2.478867 0.000000 14 H 1.089095 4.303349 2.488105 0.000000 15 O 5.120736 4.015718 5.819085 6.183630 0.000000 16 O 4.808696 4.983122 5.952406 5.654375 2.612586 17 S 4.964891 4.936875 6.177123 5.909486 1.671972 18 H 4.806426 3.155540 5.122288 5.874041 2.018438 19 H 4.030458 5.543844 5.892506 4.715393 3.625628 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 4.326710 3.387899 0.000000 19 H 2.964094 2.440812 4.402368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720438 0.7881790 0.6593902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5172311485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Desktop\TS comp\EX3\DA_endo_split_TSPM6_IRC.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772086373926E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014324 -0.000083805 -0.000066004 2 6 0.000020444 -0.000043130 -0.000045564 3 6 -0.000026743 -0.000000726 -0.000070558 4 6 -0.000134284 0.000024476 -0.000184987 5 1 0.000003339 0.000005365 0.000004448 6 1 0.000004866 -0.000022308 -0.000015802 7 6 0.000042498 0.000026519 0.000033422 8 6 0.000027808 -0.000038307 -0.000018110 9 1 -0.000058495 -0.000153834 0.000127232 10 6 0.000034338 0.000034346 0.000064198 11 6 0.000059243 0.000034453 0.000099153 12 1 0.000001883 -0.000005789 -0.000002741 13 1 -0.000000989 0.000004993 0.000011029 14 1 -0.000002589 0.000013921 0.000014372 15 8 0.000216696 0.000117986 0.000249542 16 8 -0.000109093 0.000198484 -0.000022813 17 16 -0.000074222 -0.000019884 0.000052351 18 1 -0.000021030 -0.000099100 -0.000211126 19 1 0.000002007 0.000006340 -0.000018040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249542 RMS 0.000082208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300515147 at pt 359 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 12.21430 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07180 -12.21430 2 -0.07176 -11.94858 3 -0.07172 -11.68286 4 -0.07167 -11.41715 5 -0.07161 -11.15144 6 -0.07155 -10.88572 7 -0.07147 -10.62000 8 -0.07138 -10.35428 9 -0.07127 -10.08855 10 -0.07115 -9.82281 11 -0.07101 -9.55708 12 -0.07085 -9.29135 13 -0.07067 -9.02562 14 -0.07046 -8.75990 15 -0.07024 -8.49418 16 -0.06999 -8.22848 17 -0.06971 -7.96278 18 -0.06940 -7.69710 19 -0.06906 -7.43144 20 -0.06869 -7.16580 21 -0.06828 -6.90018 22 -0.06783 -6.63459 23 -0.06732 -6.36902 24 -0.06676 -6.10347 25 -0.06612 -5.83793 26 -0.06541 -5.57242 27 -0.06461 -5.30697 28 -0.06369 -5.04169 29 -0.06261 -4.77678 30 -0.06130 -4.51226 31 -0.05961 -4.24777 32 -0.05739 -3.98347 33 -0.05441 -3.71895 34 -0.05050 -3.45379 35 -0.04567 -3.18826 36 -0.04011 -2.92261 37 -0.03408 -2.65691 38 -0.02788 -2.39119 39 -0.02181 -2.12547 40 -0.01618 -1.85976 41 -0.01123 -1.59404 42 -0.00719 -1.32833 43 -0.00414 -1.06263 44 -0.00205 -0.79695 45 -0.00080 -0.53129 46 -0.00017 -0.26568 47 0.00000 0.00000 48 -0.00013 0.26568 49 -0.00044 0.53133 50 -0.00087 0.79702 51 -0.00135 1.06271 52 -0.00185 1.32841 53 -0.00235 1.59412 54 -0.00282 1.85983 55 -0.00327 2.12553 56 -0.00369 2.39124 57 -0.00407 2.65695 58 -0.00442 2.92265 59 -0.00474 3.18836 60 -0.00503 3.45407 61 -0.00529 3.71978 62 -0.00553 3.98549 63 -0.00574 4.25119 64 -0.00594 4.51690 65 -0.00611 4.78261 66 -0.00627 5.04831 67 -0.00642 5.31402 68 -0.00655 5.57973 69 -0.00667 5.84544 70 -0.00679 6.11115 71 -0.00689 6.37685 72 -0.00698 6.64255 73 -0.00706 6.90825 74 -0.00714 7.17394 75 -0.00721 7.43962 76 -0.00727 7.70529 77 -0.00733 7.97094 78 -0.00739 8.23658 79 -0.00744 8.50221 80 -0.00748 8.76782 81 -0.00753 9.03342 82 -0.00757 9.29902 83 -0.00761 9.56462 84 -0.00765 9.83024 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788563 -0.801555 1.202649 2 6 0 0.535810 -0.459013 0.623787 3 6 0 0.728584 0.800504 0.024949 4 6 0 -0.357117 1.836357 0.001677 5 1 0 1.436498 -2.370462 1.088217 6 1 0 -0.961699 -0.269524 2.156703 7 6 0 1.586082 -1.391536 0.636571 8 6 0 1.968972 1.109079 -0.554141 9 1 0 -0.286341 2.494596 -0.890095 10 6 0 3.010568 0.180744 -0.530855 11 6 0 2.817672 -1.071059 0.064907 12 1 0 2.120899 2.077577 -1.029585 13 1 0 3.969904 0.427215 -0.981968 14 1 0 3.628320 -1.798269 0.076904 15 8 0 -1.700723 1.336053 -0.044019 16 8 0 -1.807579 -0.980377 -1.247489 17 16 0 -2.085111 -0.290322 0.007368 18 1 0 -0.329536 2.459220 0.921607 19 1 0 -0.889828 -1.878343 1.424072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485389 0.000000 3 C 2.501061 1.407889 0.000000 4 C 2.930368 2.540288 1.500760 0.000000 5 H 2.724969 2.163463 3.418583 4.700527 0.000000 6 H 1.106007 2.151342 2.923421 3.073173 3.362581 7 C 2.511465 1.404576 2.431959 3.820786 1.088419 8 C 3.786929 2.429070 1.403256 2.499712 3.884338 9 H 3.936548 3.419294 2.176540 1.110650 5.527267 10 C 4.289912 2.804802 2.429088 3.790244 3.407014 11 C 3.791044 2.427723 2.805108 4.305386 2.154821 12 H 4.662320 3.417664 2.163676 2.694856 4.973785 13 H 5.378237 3.893180 3.414584 4.655787 4.304743 14 H 4.665789 3.414133 3.894199 5.394430 2.480775 15 O 2.637344 2.944538 2.488594 1.434457 4.986217 16 O 2.659614 3.043841 3.350039 3.405620 4.232245 17 S 1.836053 2.697713 3.017796 2.740211 4.230478 18 H 3.304897 3.058366 2.162164 1.111302 5.145140 19 H 1.103972 2.165040 3.428268 4.013226 2.401410 6 7 8 9 10 6 H 0.000000 7 C 3.171892 0.000000 8 C 4.223512 2.795975 0.000000 9 H 4.168866 4.575882 2.668137 0.000000 10 C 4.817117 2.421593 1.395446 4.043831 0.000000 11 C 4.393372 1.395106 2.420024 4.822947 1.399697 12 H 5.016345 3.885466 1.089548 2.447073 2.153652 13 H 5.887055 3.407365 2.156781 4.732666 1.088383 14 H 5.266013 2.156246 3.406512 5.889680 2.160435 15 O 2.822625 4.325046 3.711927 2.014583 4.875244 16 O 3.579015 3.903289 4.371373 3.810162 5.007625 17 S 2.425310 3.884098 4.325414 3.434644 5.145632 18 H 3.061231 4.310355 3.046942 1.812562 4.296208 19 H 1.769240 2.643344 4.583749 4.984191 4.824383 11 12 13 14 15 11 C 0.000000 12 H 3.405482 0.000000 13 H 2.160651 2.478867 0.000000 14 H 1.089095 4.303349 2.488105 0.000000 15 O 5.120736 4.015718 5.819085 6.183630 0.000000 16 O 4.808696 4.983122 5.952406 5.654375 2.612586 17 S 4.964891 4.936875 6.177123 5.909486 1.671972 18 H 4.806426 3.155540 5.122288 5.874041 2.018438 19 H 4.030458 5.543844 5.892506 4.715393 3.625628 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 4.326710 3.387899 0.000000 19 H 2.964094 2.440812 4.402368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720438 0.7881790 0.6593902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010965 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846204 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853549 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585865 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675148 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777254 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860767 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.609072 2 C 0.100499 3 C -0.111333 4 C -0.010965 5 H 0.153796 6 H 0.192879 7 C -0.194253 8 C -0.125188 9 H 0.146451 10 C -0.164451 11 C -0.111145 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 O -0.585865 16 O -0.675148 17 S 1.222746 18 H 0.139233 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226972 2 C 0.100499 3 C -0.111333 4 C 0.274720 7 C -0.040457 8 C 0.021927 10 C -0.014541 11 C 0.034424 15 O -0.585865 16 O -0.675148 17 S 1.222746 APT charges: 1 1 C -0.609072 2 C 0.100499 3 C -0.111333 4 C -0.010965 5 H 0.153796 6 H 0.192879 7 C -0.194253 8 C -0.125188 9 H 0.146451 10 C -0.164451 11 C -0.111145 12 H 0.147115 13 H 0.149910 14 H 0.145569 15 O -0.585865 16 O -0.675148 17 S 1.222746 18 H 0.139233 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.226972 2 C 0.100499 3 C -0.111333 4 C 0.274720 7 C -0.040457 8 C 0.021927 10 C -0.014541 11 C 0.034424 15 O -0.585865 16 O -0.675148 17 S 1.222746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7459 Y= 0.9020 Z= 3.7646 Tot= 3.9424 N-N= 3.445172311485D+02 E-N=-6.173564610545D+02 KE=-3.445380609253D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.260 -2.019 97.433 -11.230 -8.923 52.370 This type of calculation cannot be archived. YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 7 minutes 53.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:13:15 2017.