Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13160. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(-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 -0.8 -0.31111 0. C -1.96802 -0.02571 -0.66552 C -2.24107 1.30804 -1.19384 C -1.34904 2.33138 -1.02153 H -2.69332 -2.08436 -0.60732 H -0.5684 -1.31762 0.3249 C -2.90623 -1.09246 -1.00485 C -3.41416 1.48312 -2.04461 H -0.59169 2.35147 -0.2455 C -4.25691 0.45851 -2.31316 C -3.99396 -0.86148 -1.77741 H -3.58822 2.48129 -2.44745 H -5.13992 0.58866 -2.93503 H -4.69802 -1.65674 -2.0228 O 0.28901 1.44175 -1.9952 O 0.33886 -1.07256 -2.70505 S 0.58725 0.02989 -1.83556 H -0.23333 0.43893 0.53924 H -1.42043 3.25908 -1.57629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800000 -0.311111 0.000000 2 6 0 -1.968018 -0.025713 -0.665519 3 6 0 -2.241072 1.308045 -1.193835 4 6 0 -1.349044 2.331377 -1.021534 5 1 0 -2.693319 -2.084361 -0.607321 6 1 0 -0.568398 -1.317616 0.324897 7 6 0 -2.906227 -1.092457 -1.004846 8 6 0 -3.414164 1.483122 -2.044607 9 1 0 -0.591687 2.351471 -0.245504 10 6 0 -4.256914 0.458515 -2.313159 11 6 0 -3.993962 -0.861481 -1.777412 12 1 0 -3.588221 2.481289 -2.447447 13 1 0 -5.139915 0.588662 -2.935027 14 1 0 -4.698015 -1.656742 -2.022798 15 8 0 0.289006 1.441753 -1.995195 16 8 0 0.338863 -1.072562 -2.705049 17 16 0 0.587246 0.029894 -1.835561 18 1 0 -0.233326 0.438930 0.539236 19 1 0 -1.420432 3.259084 -1.576293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374276 0.000000 3 C 2.474590 1.460338 0.000000 4 C 2.885780 2.462874 1.368433 0.000000 5 H 2.664191 2.183456 3.472311 4.634370 0.000000 6 H 1.082705 2.146829 3.463882 3.967044 2.443812 7 C 2.460977 1.460590 2.498111 3.761348 1.089601 8 C 3.772737 2.503958 1.459661 2.455796 3.913099 9 H 2.681979 2.778795 2.169917 1.084535 4.921826 10 C 4.230045 2.861510 2.457276 3.692102 3.438158 11 C 3.696416 2.457491 2.849566 4.214414 2.134531 12 H 4.643455 3.476404 2.182397 2.658875 5.003206 13 H 5.315904 3.948298 3.457246 4.590121 4.306867 14 H 4.593142 3.457650 3.938745 5.303134 2.491032 15 O 2.870413 3.002608 2.657320 2.103011 4.822234 16 O 3.032179 3.252272 3.821926 4.155725 3.823392 17 S 2.325945 2.810954 3.169363 3.115876 4.091547 18 H 1.083723 2.162518 2.791046 2.694844 3.705827 19 H 3.951699 3.452427 2.150878 1.083279 5.577773 6 7 8 9 10 6 H 0.000000 7 C 2.698955 0.000000 8 C 4.642959 2.823599 0.000000 9 H 3.713233 4.218333 3.457915 0.000000 10 C 4.870229 2.437530 1.353576 4.614365 0.000000 11 C 4.045028 1.354022 2.429963 4.923949 1.448640 12 H 5.588998 3.913806 1.090373 3.720836 2.134666 13 H 5.929567 3.397223 2.138018 5.570225 1.087818 14 H 4.762396 2.136621 3.392270 6.007202 2.180182 15 O 3.705683 4.196728 3.703731 2.159774 4.661893 16 O 3.172341 3.663563 4.588346 4.317324 4.859932 17 S 2.796225 3.762195 4.262259 3.050883 4.886482 18 H 1.801019 3.445829 4.228985 2.098107 4.932119 19 H 5.028585 4.633578 2.710780 1.811513 4.053614 11 12 13 14 15 11 C 0.000000 12 H 3.433320 0.000000 13 H 2.180870 2.495501 0.000000 14 H 1.090112 4.305261 2.463590 0.000000 15 O 4.867867 4.039561 5.575323 5.871270 0.000000 16 O 4.436039 5.302660 5.729709 5.116334 2.613074 17 S 4.667483 4.880396 5.858449 5.551016 1.451818 18 H 4.604379 4.934250 6.013945 5.557815 2.775216 19 H 4.862362 2.462353 4.776177 5.925138 2.529891 16 17 18 19 16 O 0.000000 17 S 1.425873 0.000000 18 H 3.624554 2.545645 0.000000 19 H 4.809612 3.811254 3.719940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575190 0.8107271 0.6888563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611014567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825077042E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -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 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 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 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529618 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141883 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101531 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838216 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 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 4.243016 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848857 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209048 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 0.856481 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 0.857453 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645443 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621890 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808469 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826673 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 0.852582 Mulliken charges: 1 1 C -0.529618 2 C 0.191559 3 C -0.141883 4 C -0.101531 5 H 0.161784 6 H 0.173590 7 C -0.243016 8 C -0.079290 9 H 0.151143 10 C -0.209048 11 C -0.058301 12 H 0.143519 13 H 0.153603 14 H 0.142547 15 O -0.645443 16 O -0.621890 17 S 1.191531 18 H 0.173327 19 H 0.147418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182701 2 C 0.191559 3 C -0.141883 4 C 0.197031 7 C -0.081233 8 C 0.064229 10 C -0.055446 11 C 0.084246 15 O -0.645443 16 O -0.621890 17 S 1.191531 APT charges: 1 1 C -0.529618 2 C 0.191559 3 C -0.141883 4 C -0.101531 5 H 0.161784 6 H 0.173590 7 C -0.243016 8 C -0.079290 9 H 0.151143 10 C -0.209048 11 C -0.058301 12 H 0.143519 13 H 0.153603 14 H 0.142547 15 O -0.645443 16 O -0.621890 17 S 1.191531 18 H 0.173327 19 H 0.147418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182701 2 C 0.191559 3 C -0.141883 4 C 0.197031 7 C -0.081233 8 C 0.064229 10 C -0.055446 11 C 0.084246 15 O -0.645443 16 O -0.621890 17 S 1.191531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410611014567D+02 E-N=-6.107023944392D+02 KE=-3.438850109372D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.473 5.275 124.266 19.028 1.584 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 -0.000000052 0.000000877 0.000003177 2 6 0.000000879 -0.000000055 -0.000001795 3 6 -0.000004067 -0.000007118 -0.000003244 4 6 0.000001512 0.000005033 0.000001889 5 1 0.000000127 0.000000095 -0.000000168 6 1 0.000000225 0.000000004 -0.000000543 7 6 0.000000517 0.000000484 0.000000384 8 6 0.000001209 0.000002199 0.000001732 9 1 -0.000000464 0.000000999 0.000003212 10 6 -0.000001126 -0.000002300 -0.000000917 11 6 -0.000000616 0.000000552 -0.000000118 12 1 -0.000000217 -0.000000267 0.000000589 13 1 0.000000082 -0.000000023 0.000000309 14 1 -0.000000042 -0.000000101 -0.000000232 15 8 0.000003183 0.000002003 -0.000003544 16 8 0.000000453 0.000001001 0.000001047 17 16 -0.000002519 -0.000004228 -0.000001183 18 1 -0.000000450 0.000000401 -0.000000168 19 1 0.000001365 0.000000445 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007118 RMS 0.000001927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 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 0.648327 -0.611685 1.552414 2 6 0 -0.531131 -0.325711 0.897330 3 6 0 -0.802573 1.003928 0.369998 4 6 0 0.104685 2.022295 0.532947 5 1 0 -1.256537 -2.383512 0.959851 6 1 0 0.876515 -1.618983 1.878037 7 6 0 -1.468749 -1.391586 0.562223 8 6 0 -1.974675 1.182670 -0.477670 9 1 0 0.842547 2.051397 1.328339 10 6 0 -2.819903 0.158161 -0.745908 11 6 0 -2.557647 -1.160382 -0.210942 12 1 0 -2.148770 2.180919 -0.880124 13 1 0 -3.703205 0.290411 -1.366786 14 1 0 -3.261429 -1.956265 -0.455314 15 8 0 1.709943 1.146749 -0.421314 16 8 0 1.773831 -1.370104 -1.137899 17 16 0 2.019411 -0.269561 -0.262548 18 1 0 1.201840 0.136561 2.108441 19 1 0 0.039587 2.945284 -0.031163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379143 0.000000 3 C 2.472534 1.455919 0.000000 4 C 2.876231 2.459709 1.373586 0.000000 5 H 2.668148 2.182812 3.468251 4.631016 0.000000 6 H 1.082936 2.148443 3.460229 3.957764 2.444889 7 C 2.463886 1.458600 2.493838 3.759140 1.089523 8 C 3.771086 2.499932 1.457503 2.459686 3.911501 9 H 2.679540 2.779101 2.173023 1.085327 4.920402 10 C 4.231260 2.858818 2.455644 3.696441 3.437124 11 C 3.699833 2.455954 2.846404 4.215544 2.135343 12 H 4.641080 3.472650 2.181825 2.664581 5.001562 13 H 5.317079 3.945615 3.455313 4.594391 4.306888 14 H 4.596201 3.455847 3.935715 5.304368 2.490948 15 O 2.848634 2.988206 2.638050 2.062534 4.813560 16 O 3.013261 3.247424 3.814136 4.133539 3.822392 17 S 2.300219 2.802451 3.159981 3.090565 4.085937 18 H 1.084165 2.164179 2.791448 2.691082 3.703194 19 H 3.940850 3.447786 2.153840 1.083682 5.572980 6 7 8 9 10 6 H 0.000000 7 C 2.698766 0.000000 8 C 4.639817 2.822079 0.000000 9 H 3.711470 4.217007 3.457325 0.000000 10 C 4.868966 2.436911 1.354983 4.615233 0.000000 11 C 4.045692 1.355337 2.429175 4.924046 1.446901 12 H 5.585612 3.912235 1.090312 3.720492 2.135412 13 H 5.928617 3.397496 2.138801 5.570335 1.087751 14 H 4.762444 2.137275 3.392513 6.007111 2.179492 15 O 3.692003 4.185041 3.685224 2.152220 4.647813 16 O 3.156419 3.661311 4.582996 4.319292 4.857123 17 S 2.776554 3.755855 4.255347 3.050045 4.882165 18 H 1.800238 3.443554 4.227595 2.098629 4.931753 19 H 5.017771 4.629862 2.713564 1.814393 4.056550 11 12 13 14 15 11 C 0.000000 12 H 3.432095 0.000000 13 H 2.180155 2.495422 0.000000 14 H 1.090163 4.305202 2.464447 0.000000 15 O 4.855866 4.021154 5.561421 5.860409 0.000000 16 O 4.434516 5.297453 5.727793 5.115012 2.617656 17 S 4.663227 4.874421 5.855018 5.547017 1.458393 18 H 4.603840 4.933306 6.013346 5.556395 2.770976 19 H 4.861526 2.468582 4.779198 5.924676 2.485364 16 17 18 19 16 O 0.000000 17 S 1.427496 0.000000 18 H 3.624353 2.540659 0.000000 19 H 4.780694 3.782653 3.717211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663328 0.8140919 0.6909602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4268834753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= 2.715502 -0.567484 2.959415 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557905283648E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.001597576 0.000014100 -0.001413251 2 6 -0.000350028 0.000147119 -0.000564812 3 6 -0.000162897 -0.000779457 -0.000288991 4 6 0.002406594 -0.000863978 -0.001278225 5 1 0.000002133 0.000008332 0.000004810 6 1 0.000040827 -0.000008512 -0.000073330 7 6 0.000201471 0.000172963 0.000189969 8 6 0.000408730 0.000045630 0.000200702 9 1 -0.000187903 0.000064813 0.000010001 10 6 -0.000027248 -0.000192494 0.000125328 11 6 -0.000147899 0.000236192 -0.000061707 12 1 0.000022752 -0.000004017 0.000007820 13 1 0.000003361 0.000014398 0.000014108 14 1 0.000001576 0.000005441 0.000007390 15 8 -0.002406130 0.001276413 0.001132202 16 8 -0.000260444 0.000302061 0.000125796 17 16 -0.001203210 -0.000230668 0.001938693 18 1 -0.000097529 -0.000088796 0.000043087 19 1 0.000158266 -0.000119541 -0.000119588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406594 RMS 0.000708461 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 = 0.000003060 at pt 43 Maximum DWI gradient std dev = 0.072112205 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 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 0.660035 -0.611467 1.539017 2 6 0 -0.531950 -0.325132 0.893772 3 6 0 -0.801754 0.999513 0.367817 4 6 0 0.122680 2.013148 0.521215 5 1 0 -1.256311 -2.382370 0.960554 6 1 0 0.882692 -1.619374 1.867437 7 6 0 -1.467990 -1.390303 0.563256 8 6 0 -1.972197 1.182477 -0.476406 9 1 0 0.837485 2.053382 1.337703 10 6 0 -2.819866 0.157536 -0.744920 11 6 0 -2.558298 -1.159023 -0.210994 12 1 0 -2.146541 2.180631 -0.878769 13 1 0 -3.703058 0.292073 -1.365342 14 1 0 -3.261264 -1.955950 -0.454542 15 8 0 1.694312 1.153370 -0.413450 16 8 0 1.772097 -1.368204 -1.137165 17 16 0 2.015306 -0.269387 -0.256153 18 1 0 1.198073 0.134360 2.113669 19 1 0 0.060380 2.932582 -0.049755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385336 0.000000 3 C 2.470585 1.450554 0.000000 4 C 2.865881 2.456602 1.380421 0.000000 5 H 2.672657 2.182060 3.463393 4.627657 0.000000 6 H 1.083195 2.150418 3.456123 3.947802 2.445390 7 C 2.467223 1.456022 2.488631 3.757056 1.089427 8 C 3.769457 2.494911 1.454691 2.464502 3.909665 9 H 2.678327 2.780244 2.176791 1.085917 4.919564 10 C 4.232901 2.855318 2.453546 3.702023 3.435763 11 C 3.704055 2.453969 2.842490 4.217397 2.136416 12 H 4.638790 3.468091 2.181163 2.671585 4.999660 13 H 5.318672 3.942140 3.452807 4.599725 4.306856 14 H 4.599837 3.453501 3.931950 5.306309 2.490817 15 O 2.827809 2.975070 2.619999 2.020605 4.805780 16 O 2.995211 3.243661 3.807330 4.111489 3.821023 17 S 2.275173 2.795344 3.152027 3.065339 4.080263 18 H 1.084420 2.166163 2.792095 2.687419 3.699676 19 H 3.929894 3.442935 2.157405 1.084089 5.568044 6 7 8 9 10 6 H 0.000000 7 C 2.697975 0.000000 8 C 4.636200 2.820339 0.000000 9 H 3.711037 4.215916 3.455977 0.000000 10 C 4.867315 2.436123 1.356889 4.616034 0.000000 11 C 4.046258 1.357101 2.428287 4.924362 1.444584 12 H 5.581929 3.910426 1.090231 3.719321 2.136398 13 H 5.927360 3.397853 2.139838 5.570026 1.087682 14 H 4.762063 2.138154 3.392918 6.007215 2.178525 15 O 3.680934 4.174252 3.667165 2.147256 4.634583 16 O 3.143527 3.659247 4.578462 4.325011 4.854675 17 S 2.759513 3.749832 4.249306 3.053341 4.878530 18 H 1.798799 3.440388 4.225831 2.101141 4.931116 19 H 5.007207 4.625909 2.715928 1.817120 4.059551 11 12 13 14 15 11 C 0.000000 12 H 3.430562 0.000000 13 H 2.179146 2.495226 0.000000 14 H 1.090216 4.305099 2.465430 0.000000 15 O 4.844878 4.002991 5.547931 5.850410 0.000000 16 O 4.433269 5.293083 5.725898 5.113331 2.624529 17 S 4.659543 4.869416 5.851942 5.543108 1.466976 18 H 4.602957 4.932378 6.012443 5.554349 2.769651 19 H 4.860525 2.474509 4.781895 5.924096 2.442868 16 17 18 19 16 O 0.000000 17 S 1.429242 0.000000 18 H 3.627000 2.539082 0.000000 19 H 4.754913 3.757252 3.715481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745871 0.8172035 0.6928559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7602215375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620209709382E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.003636723 0.000088247 -0.003610731 2 6 -0.000604978 0.000239728 -0.001197155 3 6 -0.000142445 -0.001573305 -0.000675265 4 6 0.005646363 -0.002418313 -0.003247183 5 1 0.000005789 0.000023717 0.000013586 6 1 0.000121128 -0.000008269 -0.000213360 7 6 0.000358814 0.000407661 0.000395998 8 6 0.000832270 0.000042579 0.000467512 9 1 -0.000306504 0.000101069 0.000105726 10 6 -0.000044544 -0.000357500 0.000291997 11 6 -0.000291557 0.000484336 -0.000111152 12 1 0.000051621 -0.000007602 0.000027403 13 1 0.000005690 0.000036270 0.000029679 14 1 0.000006939 0.000008677 0.000014738 15 8 -0.005970588 0.002995794 0.002950861 16 8 -0.000643510 0.000668479 0.000281378 17 16 -0.002926280 -0.000324181 0.004740048 18 1 -0.000170632 -0.000134895 0.000109457 19 1 0.000435702 -0.000272491 -0.000373538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970588 RMS 0.001713296 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 = 0.000004389 at pt 68 Maximum DWI gradient std dev = 0.039754479 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53128 # 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 0.671835 -0.611065 1.526074 2 6 0 -0.533384 -0.324427 0.890058 3 6 0 -0.801533 0.994795 0.365661 4 6 0 0.141299 2.004089 0.509522 5 1 0 -1.256001 -2.381253 0.961075 6 1 0 0.887700 -1.619491 1.858355 7 6 0 -1.467144 -1.388929 0.564417 8 6 0 -1.969766 1.182392 -0.474880 9 1 0 0.830750 2.056738 1.347631 10 6 0 -2.819935 0.156606 -0.743950 11 6 0 -2.559096 -1.157564 -0.211231 12 1 0 -2.144489 2.180286 -0.877476 13 1 0 -3.702772 0.293587 -1.364239 14 1 0 -3.260928 -1.955788 -0.454024 15 8 0 1.678815 1.161012 -0.405608 16 8 0 1.770409 -1.366711 -1.136564 17 16 0 2.011563 -0.269620 -0.250019 18 1 0 1.193103 0.131876 2.120038 19 1 0 0.079106 2.920997 -0.066469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392562 0.000000 3 C 2.469039 1.444729 0.000000 4 C 2.855499 2.453975 1.388634 0.000000 5 H 2.677563 2.181228 3.458144 4.624670 0.000000 6 H 1.083481 2.152735 3.451975 3.937867 2.445577 7 C 2.470848 1.452968 2.482878 3.755353 1.089324 8 C 3.768070 2.489327 1.451368 2.469986 3.907811 9 H 2.678482 2.782117 2.180903 1.086527 4.919321 10 C 4.234948 2.851261 2.451069 3.708543 3.434200 11 C 3.708881 2.451625 2.838042 4.219914 2.137702 12 H 4.636849 3.463152 2.180437 2.679484 4.997731 13 H 5.320666 3.938124 3.449845 4.605832 4.306802 14 H 4.603878 3.450709 3.927651 5.308879 2.490634 15 O 2.808141 2.962955 2.602808 1.977928 4.798813 16 O 2.977836 3.240527 3.801089 4.089730 3.819495 17 S 2.250769 2.789182 3.145046 3.040484 4.074644 18 H 1.084654 2.168368 2.793035 2.684257 3.695554 19 H 3.919564 3.438439 2.161600 1.084598 5.563471 6 7 8 9 10 6 H 0.000000 7 C 2.696799 0.000000 8 C 4.632455 2.818591 0.000000 9 H 3.711972 4.215016 3.453826 0.000000 10 C 4.865497 2.435271 1.359199 4.616569 0.000000 11 C 4.046846 1.359234 2.427388 4.924717 1.441829 12 H 5.578283 3.908599 1.090140 3.717312 2.137601 13 H 5.925994 3.398324 2.141085 5.569180 1.087623 14 H 4.761440 2.139208 3.393480 6.007342 2.177324 15 O 3.671864 4.164158 3.649301 2.143686 4.621910 16 O 3.132509 3.657264 4.574348 4.332919 4.852411 17 S 2.744169 3.744004 4.243805 3.059206 4.875347 18 H 1.796951 3.436528 4.223851 2.105470 4.930265 19 H 4.997479 4.622161 2.717981 1.819778 4.062668 11 12 13 14 15 11 C 0.000000 12 H 3.428852 0.000000 13 H 2.177903 2.494959 0.000000 14 H 1.090265 4.304980 2.466456 0.000000 15 O 4.834611 3.984876 5.534698 5.841049 0.000000 16 O 4.432222 5.289115 5.723997 5.111480 2.632882 17 S 4.656273 4.865029 5.849130 5.539310 1.477036 18 H 4.601789 4.931591 6.011317 5.551804 2.770185 19 H 4.859601 2.480072 4.784359 5.923602 2.402422 16 17 18 19 16 O 0.000000 17 S 1.430988 0.000000 18 H 3.631046 2.539339 0.000000 19 H 4.731812 3.734717 3.714970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823049 0.8201329 0.6945872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0676672694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= 0.000158 -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) = -0.746104143798E-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 0.006363884 0.000263554 -0.006494265 2 6 -0.001078951 0.000370440 -0.002071284 3 6 -0.000246666 -0.002677040 -0.001196824 4 6 0.010209522 -0.004569867 -0.005960670 5 1 0.000013983 0.000044999 0.000019334 6 1 0.000196559 -0.000001893 -0.000363644 7 6 0.000576595 0.000758497 0.000704898 8 6 0.001368846 0.000057907 0.000915407 9 1 -0.000486914 0.000188904 0.000278297 10 6 -0.000096216 -0.000663460 0.000510845 11 6 -0.000528043 0.000840892 -0.000224365 12 1 0.000086993 -0.000015560 0.000053444 13 1 0.000013989 0.000062216 0.000040358 14 1 0.000019414 0.000007998 0.000017424 15 8 -0.010778025 0.005800384 0.005427889 16 8 -0.001155041 0.000963369 0.000421077 17 16 -0.004946188 -0.000774235 0.008340136 18 1 -0.000292657 -0.000189326 0.000242709 19 1 0.000758916 -0.000467780 -0.000660765 ------------------------------------------------------------------- Cartesian Forces: Max 0.010778025 RMS 0.003083049 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017431228 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.79694 # 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 0.683626 -0.610533 1.513627 2 6 0 -0.535320 -0.323724 0.886238 3 6 0 -0.801828 0.989897 0.363462 4 6 0 0.160444 1.995133 0.497887 5 1 0 -1.255653 -2.380195 0.961437 6 1 0 0.891837 -1.619423 1.850450 7 6 0 -1.466211 -1.387497 0.565693 8 6 0 -1.967372 1.182427 -0.473127 9 1 0 0.822599 2.061211 1.357666 10 6 0 -2.820097 0.155405 -0.742991 11 6 0 -2.560039 -1.156021 -0.211627 12 1 0 -2.142604 2.179910 -0.876249 13 1 0 -3.702368 0.294976 -1.363439 14 1 0 -3.260451 -1.955756 -0.453720 15 8 0 1.663449 1.169544 -0.397807 16 8 0 1.768756 -1.365543 -1.136056 17 16 0 2.008150 -0.270207 -0.244127 18 1 0 1.187263 0.129151 2.127054 19 1 0 0.096017 2.910486 -0.081464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400609 0.000000 3 C 2.467961 1.438722 0.000000 4 C 2.845161 2.451938 1.398048 0.000000 5 H 2.682801 2.180278 3.452688 4.622089 0.000000 6 H 1.083818 2.155300 3.447925 3.928024 2.445574 7 C 2.474682 1.449455 2.476752 3.754036 1.089219 8 C 3.766921 2.483373 1.447564 2.476078 3.905995 9 H 2.679898 2.784618 2.185159 1.087214 4.919575 10 C 4.237341 2.846781 2.448269 3.715912 3.432467 11 C 3.714219 2.448983 2.833195 4.223057 2.139183 12 H 4.635262 3.458020 2.179608 2.688200 4.995831 13 H 5.323006 3.933704 3.446480 4.612633 4.306739 14 H 4.608234 3.447515 3.922943 5.312024 2.490388 15 O 2.789679 2.951814 2.586387 1.934655 4.792636 16 O 2.961143 3.237873 3.795333 4.068241 3.817859 17 S 2.227080 2.783851 3.138950 3.016018 4.069134 18 H 1.084931 2.170716 2.794212 2.681497 3.690978 19 H 3.909881 3.434406 2.166275 1.085205 5.559313 6 7 8 9 10 6 H 0.000000 7 C 2.695326 0.000000 8 C 4.628656 2.816881 0.000000 9 H 3.714121 4.214197 3.450797 0.000000 10 C 4.863580 2.434381 1.361889 4.616718 0.000000 11 C 4.047512 1.361715 2.426515 4.924987 1.438686 12 H 5.574733 3.906801 1.090039 3.714416 2.139013 13 H 5.924586 3.398921 2.142530 5.567703 1.087583 14 H 4.760653 2.140425 3.394204 6.007365 2.175911 15 O 3.664476 4.154704 3.631626 2.140977 4.609752 16 O 3.122925 3.655330 4.570589 4.342408 4.850295 17 S 2.730163 3.738359 4.238793 3.067047 4.872575 18 H 1.794797 3.432053 4.221617 2.111348 4.929176 19 H 4.988556 4.618660 2.719772 1.822164 4.065933 11 12 13 14 15 11 C 0.000000 12 H 3.427012 0.000000 13 H 2.176460 2.494633 0.000000 14 H 1.090303 4.304863 2.467523 0.000000 15 O 4.825015 3.966835 5.521712 5.832274 0.000000 16 O 4.431358 5.285496 5.722082 5.109487 2.642493 17 S 4.653395 4.861215 5.846564 5.535627 1.488395 18 H 4.600366 4.930867 6.009952 5.548819 2.772020 19 H 4.858812 2.485326 4.786656 5.923239 2.363851 16 17 18 19 16 O 0.000000 17 S 1.432693 0.000000 18 H 3.635950 2.540834 0.000000 19 H 4.711119 3.714770 3.715399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895040 0.8228929 0.6961630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3524104455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.954503292633E-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=7.89D-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=1.70D-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 0.009682379 0.000505361 -0.009873324 2 6 -0.001799297 0.000460930 -0.003165754 3 6 -0.000519174 -0.004029983 -0.001889516 4 6 0.016037854 -0.007228019 -0.009331849 5 1 0.000024394 0.000068179 0.000020578 6 1 0.000263048 0.000007607 -0.000513341 7 6 0.000866271 0.001200073 0.001128771 8 6 0.002007298 0.000126450 0.001544509 9 1 -0.000749406 0.000339471 0.000496686 10 6 -0.000189127 -0.001134755 0.000785785 11 6 -0.000877098 0.001312471 -0.000409901 12 1 0.000126802 -0.000026875 0.000081090 13 1 0.000029028 0.000091077 0.000043673 14 1 0.000039254 0.000002959 0.000014787 15 8 -0.016690204 0.009810208 0.008455824 16 8 -0.001784942 0.001164692 0.000541095 17 16 -0.007093200 -0.001731523 0.012590898 18 1 -0.000464659 -0.000261883 0.000429295 19 1 0.001090779 -0.000676440 -0.000949308 ------------------------------------------------------------------- Cartesian Forces: Max 0.016690204 RMS 0.004781861 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 = 0.000003864 at pt 69 Maximum DWI gradient std dev = 0.009332589 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06261 # 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 0.695300 -0.609932 1.501639 2 6 0 -0.537575 -0.323166 0.882383 3 6 0 -0.802483 0.984997 0.361158 4 6 0 0.179987 1.986225 0.486292 5 1 0 -1.255309 -2.379225 0.961668 6 1 0 0.895396 -1.619271 1.843343 7 6 0 -1.465210 -1.386041 0.567068 8 6 0 -1.965017 1.182583 -0.471198 9 1 0 0.813294 2.066562 1.367337 10 6 0 -2.820335 0.153994 -0.742030 11 6 0 -2.561113 -1.154418 -0.212136 12 1 0 -2.140849 2.179521 -0.875109 13 1 0 -3.701863 0.296273 -1.362893 14 1 0 -3.259864 -1.955826 -0.453581 15 8 0 1.648176 1.178846 -0.390054 16 8 0 1.767117 -1.364617 -1.135615 17 16 0 2.005017 -0.271090 -0.238420 18 1 0 1.180888 0.126201 2.134261 19 1 0 0.111353 2.900927 -0.094939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409146 0.000000 3 C 2.467356 1.432879 0.000000 4 C 2.834873 2.450525 1.408320 0.000000 5 H 2.688279 2.179176 3.447267 4.619872 0.000000 6 H 1.084236 2.157947 3.444108 3.918290 2.445489 7 C 2.478623 1.445556 2.470511 3.753049 1.089120 8 C 3.765964 2.477308 1.443379 2.482675 3.904263 9 H 2.682458 2.787621 2.189273 1.088012 4.920235 10 C 4.239967 2.842076 2.445264 3.723947 3.430611 11 C 3.719908 2.446152 2.828170 4.226710 2.140816 12 H 4.633974 3.452928 2.178639 2.697602 4.994006 13 H 5.325579 3.929083 3.442832 4.619977 4.306681 14 H 4.612768 3.444014 3.918030 5.315609 2.490067 15 O 2.772400 2.941538 2.570530 1.890878 4.787197 16 O 2.945073 3.235513 3.789968 4.046938 3.816161 17 S 2.204082 2.779152 3.133577 2.991891 4.063763 18 H 1.085310 2.173073 2.795566 2.679047 3.686081 19 H 3.900793 3.430896 2.171154 1.085919 5.555555 6 7 8 9 10 6 H 0.000000 7 C 2.693647 0.000000 8 C 4.624873 2.815250 0.000000 9 H 3.717350 4.213369 3.446831 0.000000 10 C 4.861613 2.433476 1.364886 4.616341 0.000000 11 C 4.048276 1.364483 2.425699 4.925046 1.435244 12 H 5.571318 3.905073 1.089930 3.710564 2.140601 13 H 5.923179 3.399639 2.144131 5.565494 1.087569 14 H 4.759760 2.141766 3.395077 6.007159 2.174333 15 O 3.658442 4.145829 3.614106 2.138572 4.598021 16 O 3.114312 3.653427 4.567111 4.352877 4.848278 17 S 2.717092 3.732881 4.234208 3.076244 4.870148 18 H 1.792432 3.427070 4.219133 2.118561 4.927840 19 H 4.980347 4.615398 2.721322 1.824044 4.069295 11 12 13 14 15 11 C 0.000000 12 H 3.425099 0.000000 13 H 2.174869 2.494257 0.000000 14 H 1.090322 4.304762 2.468636 0.000000 15 O 4.816004 3.948840 5.508926 5.824007 0.000000 16 O 4.430641 5.282137 5.720136 5.107371 2.653152 17 S 4.650861 4.857887 5.844212 5.532052 1.500881 18 H 4.598711 4.930149 6.008350 5.545452 2.774633 19 H 4.858152 2.490282 4.788794 5.922987 2.326904 16 17 18 19 16 O 0.000000 17 S 1.434349 0.000000 18 H 3.641195 2.542960 0.000000 19 H 4.692487 3.697059 3.716496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962354 0.8255125 0.6976020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6194032604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.125934553927E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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 0.013212081 0.000758299 -0.013402778 2 6 -0.002620895 0.000382286 -0.004347426 3 6 -0.000877374 -0.005395152 -0.002760073 4 6 0.022588342 -0.010188493 -0.013070765 5 1 0.000032431 0.000088194 0.000017913 6 1 0.000328542 0.000014969 -0.000664571 7 6 0.001197055 0.001666860 0.001633390 8 6 0.002682158 0.000264910 0.002291159 9 1 -0.001067890 0.000534353 0.000704391 10 6 -0.000314852 -0.001714232 0.001101858 11 6 -0.001316257 0.001845657 -0.000636024 12 1 0.000166810 -0.000038753 0.000106558 13 1 0.000049834 0.000121324 0.000039716 14 1 0.000063869 -0.000006120 0.000007810 15 8 -0.023194250 0.014689289 0.011755380 16 8 -0.002493195 0.001308913 0.000656963 17 16 -0.009178037 -0.003110309 0.017154191 18 1 -0.000656044 -0.000349776 0.000620975 19 1 0.001397671 -0.000872217 -0.001208667 ------------------------------------------------------------------- Cartesian Forces: Max 0.023194250 RMS 0.006660151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 71 Maximum DWI gradient std dev = 0.005950539 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.32831 # 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 0.706760 -0.609307 1.490010 2 6 0 -0.539930 -0.322882 0.878565 3 6 0 -0.803295 0.980282 0.358694 4 6 0 0.199796 1.977264 0.474691 5 1 0 -1.255012 -2.378359 0.961806 6 1 0 0.898692 -1.619122 1.836623 7 6 0 -1.464178 -1.384597 0.568515 8 6 0 -1.962715 1.182847 -0.469148 9 1 0 0.803146 2.072520 1.376213 10 6 0 -2.820624 0.152453 -0.741056 11 6 0 -2.562291 -1.152791 -0.212705 12 1 0 -2.139192 2.179141 -0.874052 13 1 0 -3.701277 0.297519 -1.362543 14 1 0 -3.259196 -1.955973 -0.453555 15 8 0 1.632943 1.188777 -0.382337 16 8 0 1.765470 -1.363836 -1.135211 17 16 0 2.002093 -0.272196 -0.232823 18 1 0 1.174332 0.123054 2.141219 19 1 0 0.125417 2.892128 -0.107156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417794 0.000000 3 C 2.467172 1.427537 0.000000 4 C 2.824577 2.449689 1.419021 0.000000 5 H 2.693899 2.177903 3.442130 4.617921 0.000000 6 H 1.084760 2.160497 3.440630 3.908619 2.445443 7 C 2.482579 1.441391 2.464436 3.752296 1.089032 8 C 3.765131 2.471409 1.438961 2.489654 3.902648 9 H 2.685970 2.790960 2.192939 1.088966 4.921186 10 C 4.242684 2.837372 2.442205 3.732413 3.428686 11 C 3.725762 2.443269 2.823218 4.230706 2.142538 12 H 4.632890 3.448104 2.177509 2.707531 4.992289 13 H 5.328243 3.924484 3.439058 4.627671 4.306638 14 H 4.617333 3.440340 3.913156 5.319456 2.489661 15 O 2.756194 2.931955 2.554967 1.846651 4.782412 16 O 2.929499 3.233225 3.784864 4.025676 3.814452 17 S 2.181671 2.774820 3.128705 2.967982 4.058546 18 H 1.085841 2.175281 2.797007 2.676776 3.681005 19 H 3.892165 3.427918 2.175932 1.086764 5.552144 6 7 8 9 10 6 H 0.000000 7 C 2.691888 0.000000 8 C 4.621175 2.813726 0.000000 9 H 3.721468 4.212458 3.441927 0.000000 10 C 4.859653 2.432580 1.368084 4.615322 0.000000 11 C 4.049150 1.367439 2.424966 4.924780 1.431626 12 H 5.568061 3.903444 1.089813 3.705728 2.142312 13 H 5.921815 3.400457 2.145824 5.562485 1.087584 14 H 4.758826 2.143172 3.396071 6.006616 2.172663 15 O 3.653382 4.137455 3.596710 2.135898 4.586601 16 O 3.106166 3.651539 4.563835 4.363698 4.846313 17 S 2.704498 3.727548 4.229976 3.086124 4.867980 18 H 1.789953 3.421717 4.216425 2.126836 4.926261 19 H 4.972686 4.612345 2.722678 1.825228 4.072691 11 12 13 14 15 11 C 0.000000 12 H 3.423180 0.000000 13 H 2.173203 2.493839 0.000000 14 H 1.090315 4.304694 2.469801 0.000000 15 O 4.807463 3.930853 5.496275 5.816146 0.000000 16 O 4.430019 5.278946 5.718137 5.105149 2.664623 17 S 4.648596 4.854942 5.842025 5.528561 1.514288 18 H 4.596857 4.929381 6.006525 5.541785 2.777485 19 H 4.857601 2.494982 4.790781 5.922811 2.291237 16 17 18 19 16 O 0.000000 17 S 1.435956 0.000000 18 H 3.646269 2.545091 0.000000 19 H 4.675458 3.681121 3.717954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025969 0.8280316 0.6989322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8753446016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.166382418734E-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 0.016417793 0.000964595 -0.016688895 2 6 -0.003277686 0.000036618 -0.005421682 3 6 -0.001124480 -0.006454559 -0.003758673 4 6 0.028956009 -0.013176608 -0.016740447 5 1 0.000033045 0.000100374 0.000013813 6 1 0.000403643 0.000015643 -0.000822130 7 6 0.001496779 0.002067389 0.002143397 8 6 0.003284757 0.000459414 0.003038028 9 1 -0.001388597 0.000733438 0.000834674 10 6 -0.000449131 -0.002273206 0.001429802 11 6 -0.001780165 0.002342560 -0.000837939 12 1 0.000201852 -0.000047478 0.000127440 13 1 0.000073584 0.000151177 0.000031264 14 1 0.000088495 -0.000017690 -0.000000949 15 8 -0.029503061 0.019754060 0.014920622 16 8 -0.003220036 0.001462525 0.000786292 17 16 -0.011038557 -0.004640853 0.021600066 18 1 -0.000822032 -0.000443208 0.000758432 19 1 0.001647788 -0.001034191 -0.001413114 ------------------------------------------------------------------- Cartesian Forces: Max 0.029503061 RMS 0.008485598 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 = 0.000003293 at pt 27 Maximum DWI gradient std dev = 0.004626563 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.59401 # 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 0.717941 -0.608695 1.478613 2 6 0 -0.542180 -0.322952 0.874830 3 6 0 -0.804062 0.975894 0.356028 4 6 0 0.219738 1.968140 0.463035 5 1 0 -1.254805 -2.377606 0.961894 6 1 0 0.902005 -1.619035 1.829930 7 6 0 -1.463160 -1.383202 0.570009 8 6 0 -1.960485 1.183204 -0.467024 9 1 0 0.792477 2.078811 1.383943 10 6 0 -2.820945 0.150869 -0.740056 11 6 0 -2.563543 -1.151176 -0.213281 12 1 0 -2.137610 2.178791 -0.873055 13 1 0 -3.700626 0.298751 -1.362328 14 1 0 -3.258482 -1.956176 -0.453599 15 8 0 1.617708 1.199194 -0.374645 16 8 0 1.763788 -1.363107 -1.134810 17 16 0 1.999301 -0.273456 -0.227252 18 1 0 1.167900 0.119739 2.147561 19 1 0 0.138484 2.883894 -0.118381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426222 0.000000 3 C 2.467309 1.422933 0.000000 4 C 2.814193 2.449326 1.429745 0.000000 5 H 2.699587 2.176469 3.437471 4.616129 0.000000 6 H 1.085399 2.162804 3.437544 3.898938 2.445556 7 C 2.486488 1.437098 2.458767 3.751678 1.088955 8 C 3.764355 2.465900 1.434470 2.496899 3.901173 9 H 2.690206 2.794454 2.195899 1.090114 4.922311 10 C 4.245367 2.832866 2.439239 3.741077 3.426750 11 C 3.731612 2.440460 2.818566 4.234878 2.144286 12 H 4.631910 3.443721 2.176225 2.717830 4.990704 13 H 5.330866 3.920098 3.435309 4.635522 4.306615 14 H 4.621806 3.436632 3.908543 5.323391 2.489165 15 O 2.740913 2.922881 2.539432 1.802028 4.778197 16 O 2.914260 3.230799 3.779865 4.004298 3.812778 17 S 2.159686 2.770589 3.124089 2.944162 4.053483 18 H 1.086541 2.177199 2.798432 2.674551 3.675872 19 H 3.883856 3.425439 2.180349 1.087774 5.549021 6 7 8 9 10 6 H 0.000000 7 C 2.690172 0.000000 8 C 4.617617 2.812332 0.000000 9 H 3.726254 4.211404 3.436130 0.000000 10 C 4.857751 2.431712 1.371369 4.613584 0.000000 11 C 4.050139 1.370482 2.424333 4.924105 1.427959 12 H 5.564968 3.901937 1.089692 3.699925 2.144085 13 H 5.920526 3.401345 2.147537 5.558650 1.087625 14 H 4.757922 2.144587 3.397158 6.005660 2.170976 15 O 3.648945 4.129514 3.579421 2.132454 4.575386 16 O 3.098040 3.649658 4.560685 4.374284 4.844351 17 S 2.691958 3.722337 4.226021 3.096051 4.865983 18 H 1.787436 3.416135 4.213525 2.135888 4.924447 19 H 4.965406 4.609475 2.723889 1.825607 4.076043 11 12 13 14 15 11 C 0.000000 12 H 3.421315 0.000000 13 H 2.171533 2.493382 0.000000 14 H 1.090284 4.304678 2.471028 0.000000 15 O 4.799285 3.912855 5.483702 5.808599 0.000000 16 O 4.429438 5.275838 5.716061 5.102840 2.676673 17 S 4.646518 4.852279 5.839947 5.525130 1.528410 18 H 4.594830 4.928510 6.004490 5.537898 2.780121 19 H 4.857133 2.499462 4.792612 5.922671 2.256544 16 17 18 19 16 O 0.000000 17 S 1.437521 0.000000 18 H 3.650736 2.546677 0.000000 19 H 4.659588 3.666518 3.719508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087062 0.8304918 0.7001831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1271312437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.215815888372E-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=9.04D-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 0.018859455 0.001079316 -0.019424354 2 6 -0.003542189 -0.000570745 -0.006241305 3 6 -0.001072434 -0.006999298 -0.004793360 4 6 0.034221670 -0.015891087 -0.019901218 5 1 0.000022985 0.000102348 0.000011640 6 1 0.000494234 0.000007075 -0.000985920 7 6 0.001691417 0.002322651 0.002578243 8 6 0.003718627 0.000675634 0.003665893 9 1 -0.001653262 0.000894416 0.000844620 10 6 -0.000564672 -0.002678004 0.001739398 11 6 -0.002192978 0.002711329 -0.000951269 12 1 0.000227674 -0.000050073 0.000143543 13 1 0.000096573 0.000178993 0.000022661 14 1 0.000107985 -0.000029387 -0.000008324 15 8 -0.034815864 0.024248947 0.017544371 16 8 -0.003907131 0.001694205 0.000944256 17 16 -0.012583583 -0.006017099 0.025556807 18 1 -0.000924951 -0.000530199 0.000801822 19 1 0.001816443 -0.001149022 -0.001547507 ------------------------------------------------------------------- Cartesian Forces: Max 0.034815864 RMS 0.010029865 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 = 0.000005436 at pt 28 Maximum DWI gradient std dev = 0.003865643 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85972 # 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 0.728828 -0.608124 1.467309 2 6 0 -0.544170 -0.323410 0.871188 3 6 0 -0.804610 0.971903 0.353127 4 6 0 0.239687 1.958783 0.451292 5 1 0 -1.254726 -2.376969 0.961973 6 1 0 0.905554 -1.619056 1.822978 7 6 0 -1.462192 -1.381886 0.571527 8 6 0 -1.958343 1.183637 -0.464863 9 1 0 0.781577 2.085201 1.390281 10 6 0 -2.821282 0.149314 -0.739018 11 6 0 -2.564845 -1.149602 -0.213817 12 1 0 -2.136089 2.178491 -0.872088 13 1 0 -3.699923 0.300003 -1.362190 14 1 0 -3.257752 -1.956419 -0.453673 15 8 0 1.602460 1.209972 -0.366980 16 8 0 1.762045 -1.362347 -1.134385 17 16 0 1.996570 -0.274812 -0.221621 18 1 0 1.161821 0.116272 2.153029 19 1 0 0.150734 2.876083 -0.128834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434206 0.000000 3 C 2.467655 1.419173 0.000000 4 C 2.803670 2.449316 1.440182 0.000000 5 H 2.705303 2.174911 3.433401 4.614413 0.000000 6 H 1.086147 2.164787 3.434850 3.889195 2.445930 7 C 2.490322 1.432806 2.453657 3.751122 1.088890 8 C 3.763587 2.460916 1.430048 2.504301 3.899853 9 H 2.694943 2.797940 2.197979 1.091480 4.923509 10 C 4.247926 2.828687 2.436472 3.749739 3.424847 11 C 3.737335 2.437818 2.814362 4.239083 2.146002 12 H 4.630955 3.439872 2.174819 2.728353 4.989268 13 H 5.333348 3.916043 3.431704 4.643359 4.306612 14 H 4.626110 3.433002 3.904344 5.327274 2.488580 15 O 2.726412 2.914162 2.523731 1.757110 4.774492 16 O 2.899173 3.228055 3.774802 3.982694 3.811178 17 S 2.137932 2.766217 3.119494 2.920342 4.048566 18 H 1.087402 2.178725 2.799751 2.672281 3.670772 19 H 3.875766 3.423403 2.184232 1.088989 5.546146 6 7 8 9 10 6 H 0.000000 7 C 2.688606 0.000000 8 C 4.614240 2.811082 0.000000 9 H 3.731503 4.210172 3.429510 0.000000 10 C 4.855952 2.430891 1.374645 4.611092 0.000000 11 C 4.051246 1.373523 2.423814 4.922969 1.424352 12 H 5.562044 3.900569 1.089568 3.693208 2.145869 13 H 5.919333 3.402272 2.149210 5.553996 1.087686 14 H 4.757108 2.145964 3.398315 6.004252 2.169341 15 O 3.644858 4.121968 3.562245 2.127872 4.564308 16 O 3.089575 3.647770 4.557585 4.384158 4.842347 17 S 2.679122 3.717221 4.222271 3.105495 4.864081 18 H 1.784928 3.410435 4.210469 2.145472 4.922412 19 H 4.958386 4.606770 2.724976 1.825148 4.079273 11 12 13 14 15 11 C 0.000000 12 H 3.419554 0.000000 13 H 2.169912 2.492888 0.000000 14 H 1.090231 4.304727 2.472319 0.000000 15 O 4.791397 3.894857 5.471175 5.801312 0.000000 16 O 4.428847 5.272739 5.713877 5.100456 2.689090 17 S 4.644548 4.849811 5.837923 5.521735 1.543061 18 H 4.592651 4.927503 6.002256 5.533857 2.782227 19 H 4.856720 2.503721 4.794258 5.922531 2.222644 16 17 18 19 16 O 0.000000 17 S 1.439052 0.000000 18 H 3.654268 2.547296 0.000000 19 H 4.644539 3.652924 3.720987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146776 0.8329296 0.7013803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3806961602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.272196141229E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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 0.020342424 0.001076436 -0.021451872 2 6 -0.003334239 -0.001337227 -0.006766269 3 6 -0.000645318 -0.007020784 -0.005767157 4 6 0.037728619 -0.018038800 -0.022219302 5 1 0.000001716 0.000094410 0.000014264 6 1 0.000597892 -0.000011552 -0.001148724 7 6 0.001741854 0.002394509 0.002885712 8 6 0.003940880 0.000878214 0.004099174 9 1 -0.001821228 0.000989905 0.000731824 10 6 -0.000643457 -0.002849661 0.002011062 11 6 -0.002501770 0.002905090 -0.000939971 12 1 0.000242124 -0.000045483 0.000156403 13 1 0.000115400 0.000203606 0.000018012 14 1 0.000118539 -0.000038673 -0.000011697 15 8 -0.038524436 0.027593177 0.019314438 16 8 -0.004515424 0.002046606 0.001138094 17 16 -0.013783544 -0.007029184 0.028800134 18 1 -0.000948458 -0.000601501 0.000744663 19 1 0.001888427 -0.001209089 -0.001608787 ------------------------------------------------------------------- Cartesian Forces: Max 0.038524436 RMS 0.011134822 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 = 0.000006596 at pt 28 Maximum DWI gradient std dev = 0.003246677 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12544 # 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 0.739455 -0.607624 1.455957 2 6 0 -0.545793 -0.324253 0.867608 3 6 0 -0.804810 0.968306 0.349960 4 6 0 0.259506 1.949176 0.439450 5 1 0 -1.254810 -2.376452 0.962083 6 1 0 0.909509 -1.619222 1.815546 7 6 0 -1.461303 -1.380672 0.573060 8 6 0 -1.956291 1.184135 -0.462689 9 1 0 0.770677 2.091508 1.395088 10 6 0 -2.821625 0.147845 -0.737925 11 6 0 -2.566183 -1.148087 -0.214277 12 1 0 -2.134619 2.178259 -0.871113 13 1 0 -3.699180 0.301306 -1.362074 14 1 0 -3.257040 -1.956683 -0.453746 15 8 0 1.587227 1.221002 -0.359369 16 8 0 1.760209 -1.361478 -1.133908 17 16 0 1.993835 -0.276225 -0.215841 18 1 0 1.156254 0.112650 2.157464 19 1 0 0.162248 2.868613 -0.138687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441637 0.000000 3 C 2.468105 1.416248 0.000000 4 C 2.793003 2.449552 1.450132 0.000000 5 H 2.711044 2.173281 3.429956 4.612739 0.000000 6 H 1.086992 2.166433 3.432511 3.879382 2.446645 7 C 2.494082 1.428614 2.449174 3.750590 1.088833 8 C 3.762798 2.456508 1.425794 2.511753 3.898696 9 H 2.699999 2.801291 2.199099 1.093068 4.924709 10 C 4.250311 2.824894 2.433966 3.758241 3.423013 11 C 3.742863 2.435396 2.810679 4.243220 2.147651 12 H 4.629978 3.436580 2.173337 2.738957 4.987992 13 H 5.335629 3.912372 3.428312 4.651039 4.306627 14 H 4.630215 3.429528 3.900632 5.331006 2.487911 15 O 2.712563 2.905694 2.507756 1.712072 4.771277 16 O 2.884032 3.224833 3.769494 3.960808 3.809684 17 S 2.116176 2.761499 3.114707 2.896500 4.043779 18 H 1.088406 2.179811 2.800891 2.669936 3.665759 19 H 3.867853 3.421746 2.187497 1.090443 5.543506 6 7 8 9 10 6 H 0.000000 7 C 2.687271 0.000000 8 C 4.611071 2.809986 0.000000 9 H 3.737054 4.208741 3.422137 0.000000 10 C 4.854287 2.430128 1.377844 4.607842 0.000000 11 C 4.052478 1.376501 2.423414 4.921348 1.420880 12 H 5.559290 3.899356 1.089446 3.685639 2.147625 13 H 5.918252 3.403217 2.150800 5.548549 1.087757 14 H 4.756437 2.147275 3.399524 6.002378 2.167806 15 O 3.640937 4.114810 3.545216 2.121945 4.553344 16 O 3.080487 3.645854 4.554455 4.392961 4.840254 17 S 2.665695 3.712162 4.218659 3.114059 4.862207 18 H 1.782461 3.404695 4.207282 2.155404 4.920166 19 H 4.951574 4.604229 2.725922 1.823882 4.082298 11 12 13 14 15 11 C 0.000000 12 H 3.417932 0.000000 13 H 2.168377 2.492358 0.000000 14 H 1.090163 4.304854 2.473674 0.000000 15 O 4.783769 3.876900 5.458695 5.794265 0.000000 16 O 4.428197 5.269581 5.711553 5.098007 2.701673 17 S 4.642619 4.847474 5.835907 5.518353 1.558082 18 H 4.590332 4.926343 5.999831 5.529712 2.783636 19 H 4.856329 2.507715 4.795661 5.922354 2.189495 16 17 18 19 16 O 0.000000 17 S 1.440557 0.000000 18 H 3.656630 2.546633 0.000000 19 H 4.630078 3.640147 3.722323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206148 0.8353761 0.7025435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6407158511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.332855721184E-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=3.05D-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=8.51D-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 0.020885833 0.000946010 -0.022736126 2 6 -0.002708108 -0.002128223 -0.007041781 3 6 0.000109407 -0.006654725 -0.006606026 4 6 0.039121503 -0.019351309 -0.023481356 5 1 -0.000029069 0.000078793 0.000023417 6 1 0.000705645 -0.000039536 -0.001299324 7 6 0.001649698 0.002285955 0.003048651 8 6 0.003961346 0.001041647 0.004313734 9 1 -0.001877022 0.001012068 0.000526447 10 6 -0.000680065 -0.002774365 0.002237737 11 6 -0.002685655 0.002924312 -0.000799433 12 1 0.000244965 -0.000034324 0.000168212 13 1 0.000127730 0.000224196 0.000020295 14 1 0.000118096 -0.000043409 -0.000009419 15 8 -0.040246934 0.029445320 0.020026152 16 8 -0.005028678 0.002529139 0.001365564 17 16 -0.014629657 -0.007598464 0.031239261 18 1 -0.000896207 -0.000652894 0.000605966 19 1 0.001857174 -0.001210190 -0.001601970 ------------------------------------------------------------------- Cartesian Forces: Max 0.040246934 RMS 0.011718429 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 = 0.000007097 at pt 19 Maximum DWI gradient std dev = 0.002860175 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 = 2.39115 # 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 0.749906 -0.607229 1.444388 2 6 0 -0.546976 -0.325468 0.864021 3 6 0 -0.804563 0.965047 0.346482 4 6 0 0.279042 1.939364 0.427522 5 1 0 -1.255096 -2.376055 0.962269 6 1 0 0.914009 -1.619578 1.807432 7 6 0 -1.460511 -1.379578 0.574604 8 6 0 -1.954320 1.184690 -0.460509 9 1 0 0.759943 2.097609 1.398313 10 6 0 -2.821967 0.146505 -0.736754 11 6 0 -2.567553 -1.146636 -0.214625 12 1 0 -2.133193 2.178112 -0.870084 13 1 0 -3.698407 0.302690 -1.361926 14 1 0 -3.256377 -1.956949 -0.453783 15 8 0 1.572077 1.232186 -0.351870 16 8 0 1.758238 -1.360424 -1.133351 17 16 0 1.991034 -0.277674 -0.209803 18 1 0 1.151302 0.108839 2.160775 19 1 0 0.173019 2.861459 -0.148081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448488 0.000000 3 C 2.468567 1.414082 0.000000 4 C 2.782241 2.449960 1.459472 0.000000 5 H 2.716840 2.171634 3.427118 4.611115 0.000000 6 H 1.087925 2.167768 3.430473 3.869548 2.447769 7 C 2.497798 1.424590 2.445318 3.750074 1.088782 8 C 3.761974 2.452667 1.421767 2.519134 3.897707 9 H 2.705249 2.804426 2.199255 1.094871 4.925869 10 C 4.252503 2.821494 2.431735 3.766449 3.421268 11 C 3.748175 2.433213 2.807522 4.247217 2.149208 12 H 4.628949 3.433820 2.171824 2.749483 4.986884 13 H 5.337681 3.909084 3.425158 4.658425 4.306661 14 H 4.634124 3.426251 3.897420 5.334524 2.487163 15 O 2.699251 2.897423 2.491480 1.667181 4.768571 16 O 2.868584 3.220969 3.763731 3.938648 3.808321 17 S 2.094123 2.756243 3.109529 2.872692 4.039098 18 H 1.089533 2.180445 2.801813 2.667550 3.660856 19 H 3.860124 3.420417 2.190122 1.092163 5.541114 6 7 8 9 10 6 H 0.000000 7 C 2.686225 0.000000 8 C 4.608122 2.809053 0.000000 9 H 3.742805 4.207106 3.414068 0.000000 10 C 4.852777 2.429435 1.380924 4.603846 0.000000 11 C 4.053845 1.379379 2.423137 4.919240 1.417589 12 H 5.556706 3.898306 1.089328 3.677273 2.149329 13 H 5.917289 3.404167 2.152281 5.542340 1.087832 14 H 4.755947 2.148505 3.400779 6.000044 2.166403 15 O 3.637058 4.108072 3.528389 2.114630 4.542517 16 O 3.070519 3.643875 4.551199 4.400444 4.838016 17 S 2.651401 3.707108 4.215113 3.121473 4.860307 18 H 1.780052 3.398955 4.203983 2.165575 4.917719 19 H 4.944976 4.601858 2.726671 1.821890 4.085028 11 12 13 14 15 11 C 0.000000 12 H 3.416467 0.000000 13 H 2.166951 2.491789 0.000000 14 H 1.090084 4.305065 2.475093 0.000000 15 O 4.776417 3.859060 5.446299 5.787481 0.000000 16 O 4.427441 5.266288 5.709043 5.095491 2.714221 17 S 4.640671 4.845214 5.833862 5.514963 1.573336 18 H 4.587878 4.925028 5.997222 5.525489 2.784303 19 H 4.855923 2.511347 4.796734 5.922100 2.157179 16 17 18 19 16 O 0.000000 17 S 1.442041 0.000000 18 H 3.657646 2.544441 0.000000 19 H 4.616056 3.628104 3.723543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266155 0.8378591 0.7036868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9108318776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.394848115448E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 0.020611736 0.000689260 -0.023300805 2 6 -0.001782408 -0.002832117 -0.007146385 3 6 0.001068218 -0.006080223 -0.007263413 4 6 0.038247602 -0.019591046 -0.023556320 5 1 -0.000066434 0.000058325 0.000039967 6 1 0.000805639 -0.000076087 -0.001425850 7 6 0.001441635 0.002024814 0.003072285 8 6 0.003816038 0.001149714 0.004318301 9 1 -0.001825726 0.000967872 0.000273842 10 6 -0.000677295 -0.002480968 0.002420504 11 6 -0.002746601 0.002797679 -0.000543993 12 1 0.000237037 -0.000018041 0.000181047 13 1 0.000132005 0.000240238 0.000031300 14 1 0.000105884 -0.000042003 -0.000000490 15 8 -0.039760771 0.029644045 0.019548806 16 8 -0.005447381 0.003126474 0.001616457 17 16 -0.015098462 -0.007742988 0.032854761 18 1 -0.000783514 -0.000684731 0.000415217 19 1 0.001722799 -0.001150215 -0.001535231 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760771 RMS 0.011748566 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= -0.0024062170 Current lowest Hessian eigenvalue = 0.0002588762 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007311 at pt 19 Maximum DWI gradient std dev = 0.002621316 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 = 2.65686 # 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 0.760320 -0.606984 1.432384 2 6 0 -0.547655 -0.327051 0.860315 3 6 0 -0.803786 0.962029 0.342621 4 6 0 0.298086 1.929462 0.415544 5 1 0 -1.255629 -2.375780 0.962586 6 1 0 0.919194 -1.620190 1.798409 7 6 0 -1.459829 -1.378621 0.576170 8 6 0 -1.952407 1.185299 -0.458319 9 1 0 0.749460 2.103441 1.399973 10 6 0 -2.822308 0.145327 -0.735467 11 6 0 -2.568962 -1.145241 -0.214825 12 1 0 -2.131804 2.178072 -0.868939 13 1 0 -3.697617 0.304197 -1.361678 14 1 0 -3.255807 -1.957189 -0.453742 15 8 0 1.557132 1.243434 -0.344585 16 8 0 1.756067 -1.359091 -1.132679 17 16 0 1.988104 -0.279154 -0.203364 18 1 0 1.147037 0.104766 2.162903 19 1 0 0.182963 2.854641 -0.157144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454794 0.000000 3 C 2.468970 1.412564 0.000000 4 C 2.771494 2.450500 1.468116 0.000000 5 H 2.722756 2.170018 3.424834 4.609598 0.000000 6 H 1.088945 2.168843 3.428679 3.859808 2.449362 7 C 2.501517 1.420774 2.442045 3.749597 1.088733 8 C 3.761107 2.449351 1.417986 2.526288 3.896890 9 H 2.710641 2.807317 2.198496 1.096862 4.926978 10 C 4.254501 2.818458 2.429755 3.774232 3.419627 11 C 3.753283 2.431263 2.804850 4.251015 2.150666 12 H 4.627851 3.431542 2.170315 2.759722 4.985954 13 H 5.339497 3.906147 3.422227 4.665367 4.306714 14 H 4.637866 3.423183 3.894668 5.337777 2.486345 15 O 2.686369 2.889349 2.474950 1.622846 4.766449 16 O 2.852494 3.216251 3.757254 3.916284 3.807113 17 S 2.071376 2.750233 3.103753 2.849068 4.034487 18 H 1.090778 2.180638 2.802505 2.665238 3.656046 19 H 3.852635 3.419384 2.192127 1.094159 5.539012 6 7 8 9 10 6 H 0.000000 7 C 2.685512 0.000000 8 C 4.605397 2.808289 0.000000 9 H 3.748732 4.205279 3.405337 0.000000 10 C 4.851435 2.428819 1.383865 4.599113 0.000000 11 C 4.055357 1.382141 2.422983 4.916649 1.414503 12 H 5.554289 3.897430 1.089216 3.668134 2.150968 13 H 5.916448 3.405118 2.153638 5.535385 1.087908 14 H 4.755669 2.149650 3.402073 5.997261 2.165147 15 O 3.633144 4.101831 3.511863 2.106046 4.531901 16 O 3.059380 3.641776 4.547687 4.406440 4.835553 17 S 2.635914 3.701992 4.211561 3.127569 4.858332 18 H 1.777707 3.393215 4.200583 2.175967 4.915068 19 H 4.938658 4.599677 2.727125 1.819295 4.087358 11 12 13 14 15 11 C 0.000000 12 H 3.415170 0.000000 13 H 2.165642 2.491179 0.000000 14 H 1.089998 4.305363 2.476572 0.000000 15 O 4.769409 3.841451 5.434062 5.781028 0.000000 16 O 4.426518 5.262758 5.706281 5.092893 2.726500 17 S 4.638652 4.842994 5.831759 5.511542 1.588696 18 H 4.585275 4.923561 5.994423 5.521188 2.784284 19 H 4.855458 2.514466 4.797350 5.921724 2.125903 16 17 18 19 16 O 0.000000 17 S 1.443513 0.000000 18 H 3.657137 2.540474 0.000000 19 H 4.602376 3.616814 3.724764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327806 0.8404081 0.7048200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1939747894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.455148076041E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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 0.019652016 0.000312657 -0.023174138 2 6 -0.000683313 -0.003380675 -0.007154330 3 6 0.002079706 -0.005451569 -0.007709820 4 6 0.035066612 -0.018560903 -0.022363073 5 1 -0.000107073 0.000035859 0.000064113 6 1 0.000885308 -0.000120417 -0.001517428 7 6 0.001153573 0.001647165 0.002969790 8 6 0.003542659 0.001191553 0.004132729 9 1 -0.001684427 0.000872448 0.000021179 10 6 -0.000643044 -0.002016548 0.002562589 11 6 -0.002697359 0.002562952 -0.000194421 12 1 0.000219362 0.000001796 0.000196512 13 1 0.000127023 0.000251223 0.000052095 14 1 0.000081705 -0.000033242 0.000016050 15 8 -0.036940529 0.028136986 0.017799150 16 8 -0.005780886 0.003808748 0.001873885 17 16 -0.015132190 -0.007528747 0.033639784 18 1 -0.000629698 -0.000700215 0.000202405 19 1 0.001490554 -0.001029074 -0.001417070 ------------------------------------------------------------------- Cartesian Forces: Max 0.036940529 RMS 0.011221830 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002560218 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92256 # 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 0.770894 -0.606960 1.419639 2 6 0 -0.547747 -0.329028 0.856313 3 6 0 -0.802392 0.959113 0.338253 4 6 0 0.316320 1.919683 0.403591 5 1 0 -1.256478 -2.375630 0.963116 6 1 0 0.925242 -1.621169 1.788160 7 6 0 -1.459266 -1.377821 0.577775 8 6 0 -1.950520 1.185960 -0.456101 9 1 0 0.739238 2.109003 1.400128 10 6 0 -2.822652 0.144350 -0.734004 11 6 0 -2.570433 -1.143885 -0.214823 12 1 0 -2.130444 2.178167 -0.867581 13 1 0 -3.696832 0.305885 -1.361236 14 1 0 -3.255389 -1.957361 -0.453557 15 8 0 1.542611 1.254640 -0.337693 16 8 0 1.753590 -1.357349 -1.131845 17 16 0 1.984976 -0.280681 -0.196312 18 1 0 1.143519 0.100284 2.163780 19 1 0 0.191893 2.848236 -0.166007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460615 0.000000 3 C 2.469253 1.411573 0.000000 4 C 2.760963 2.451177 1.475967 0.000000 5 H 2.728891 2.168476 3.423034 4.608305 0.000000 6 H 1.090069 2.169715 3.427069 3.850382 2.451492 7 C 2.505309 1.417186 2.439286 3.749210 1.088685 8 C 3.760194 2.446506 1.414445 2.532979 3.896254 9 H 2.716218 2.809993 2.196918 1.098994 4.928062 10 C 4.256315 2.815739 2.427968 3.781412 3.418101 11 C 3.758220 2.429523 2.802582 4.254554 2.152026 12 H 4.626670 3.429689 2.168836 2.769359 4.985212 13 H 5.341079 3.903508 3.419467 4.671654 4.306793 14 H 4.641487 3.420315 3.892298 5.340719 2.485469 15 O 2.673821 2.881536 2.458308 1.579739 4.765067 16 O 2.835286 3.210353 3.749697 3.893873 3.806083 17 S 2.047377 2.743181 3.097139 2.825933 4.029902 18 H 1.092150 2.180404 2.802982 2.663219 3.651265 19 H 3.845503 3.418656 2.193551 1.096419 5.537281 6 7 8 9 10 6 H 0.000000 7 C 2.685168 0.000000 8 C 4.602899 2.807704 0.000000 9 H 3.754909 4.203288 3.395938 0.000000 10 C 4.850266 2.428289 1.386650 4.593631 0.000000 11 C 4.057029 1.384785 2.422950 4.913580 1.411635 12 H 5.552038 3.896740 1.089111 3.658192 2.152535 13 H 5.915725 3.406073 2.154857 5.527666 1.087982 14 H 4.755628 2.150714 3.403403 5.994040 2.164047 15 O 3.629142 4.096242 3.495812 2.096513 4.521651 16 O 3.046669 3.639459 4.543730 4.410826 4.832739 17 S 2.618792 3.696719 4.207928 3.132263 4.856239 18 H 1.775426 3.387433 4.197088 2.186677 4.912190 19 H 4.932762 4.597727 2.727133 1.816268 4.089145 11 12 13 14 15 11 C 0.000000 12 H 3.414046 0.000000 13 H 2.164456 2.490523 0.000000 14 H 1.089909 4.305753 2.478111 0.000000 15 O 4.762893 3.824267 5.422134 5.775048 0.000000 16 O 4.425345 5.258843 5.703163 5.090183 2.738188 17 S 4.636509 4.840787 5.829584 5.508072 1.604021 18 H 4.582483 4.921949 5.991412 5.516770 2.783735 19 H 4.854880 2.516834 4.797323 5.921166 2.096059 16 17 18 19 16 O 0.000000 17 S 1.444983 0.000000 18 H 3.654864 2.534407 0.000000 19 H 4.588974 3.606409 3.726223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392273 0.8430577 0.7059483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4924871991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.510789322378E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.018096931 -0.000176429 -0.022349119 2 6 0.000478412 -0.003744626 -0.007119114 3 6 0.002990954 -0.004870835 -0.007918254 4 6 0.029644585 -0.016136522 -0.019878266 5 1 -0.000147603 0.000013895 0.000095527 6 1 0.000931459 -0.000172181 -0.001563344 7 6 0.000822061 0.001187673 0.002751950 8 6 0.003166323 0.001157631 0.003773605 9 1 -0.001475189 0.000744335 -0.000190341 10 6 -0.000589227 -0.001433140 0.002664728 11 6 -0.002553710 0.002256557 0.000229091 12 1 0.000192554 0.000023688 0.000215547 13 1 0.000111266 0.000256315 0.000083453 14 1 0.000045284 -0.000016153 0.000041723 15 8 -0.031763251 0.024959713 0.014755014 16 8 -0.006040951 0.004536335 0.002113403 17 16 -0.014626530 -0.007032181 0.033554775 18 1 -0.000454593 -0.000703973 -0.000005379 19 1 0.001171227 -0.000850100 -0.001255000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554775 RMS 0.010164624 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002786358 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 3.18821 # 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 0.781888 -0.607283 1.405727 2 6 0 -0.547103 -0.331484 0.851734 3 6 0 -0.800264 0.956111 0.333174 4 6 0 0.333184 1.910418 0.391814 5 1 0 -1.257755 -2.375618 0.963993 6 1 0 0.932386 -1.622711 1.776205 7 6 0 -1.458838 -1.377214 0.579445 8 6 0 -1.948625 1.186671 -0.453834 9 1 0 0.729216 2.114359 1.398859 10 6 0 -2.823012 0.143625 -0.732268 11 6 0 -2.572009 -1.142536 -0.214527 12 1 0 -2.129119 2.178446 -0.865856 13 1 0 -3.696101 0.307842 -1.360444 14 1 0 -3.255238 -1.957390 -0.453102 15 8 0 1.528917 1.265642 -0.331515 16 8 0 1.750626 -1.354988 -1.130780 17 16 0 1.981575 -0.282291 -0.188321 18 1 0 1.140829 0.095122 2.163297 19 1 0 0.199456 2.842406 -0.174804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466012 0.000000 3 C 2.469367 1.410991 0.000000 4 C 2.751031 2.452052 1.482850 0.000000 5 H 2.735376 2.167051 3.421644 4.607449 0.000000 6 H 1.091329 2.170438 3.425600 3.841690 2.454236 7 C 2.509261 1.413843 2.436960 3.749010 1.088633 8 C 3.759247 2.444088 1.411124 2.538815 3.895823 9 H 2.722160 2.812559 2.194660 1.101169 4.929205 10 C 4.257956 2.813281 2.426274 3.787702 3.416712 11 C 3.763024 2.427954 2.800603 4.257737 2.153292 12 H 4.625401 3.428213 2.167402 2.777861 4.984689 13 H 5.342429 3.901110 3.416792 4.676943 4.306913 14 H 4.645043 3.417625 3.890195 5.343276 2.484555 15 O 2.661561 2.874152 2.441865 1.539065 4.764730 16 O 2.816272 3.202731 3.740505 3.871733 3.805274 17 S 2.021351 2.734658 3.089373 2.803877 4.025308 18 H 1.093674 2.179749 2.803300 2.661906 3.646380 19 H 3.838966 3.418291 2.194445 1.098882 5.536072 6 7 8 9 10 6 H 0.000000 7 C 2.685229 0.000000 8 C 4.600644 2.807323 0.000000 9 H 3.761564 4.201203 3.385840 0.000000 10 C 4.849267 2.427861 1.389252 4.587354 0.000000 11 C 4.058863 1.387305 2.423032 4.910038 1.408996 12 H 5.549964 3.896266 1.089017 3.647345 2.154026 13 H 5.915108 3.407041 2.155912 5.519121 1.088053 14 H 4.755840 2.151699 3.404756 5.990391 2.163104 15 O 3.625040 4.091603 3.480588 2.086633 4.512074 16 O 3.031791 3.636759 4.539024 4.413471 4.829370 17 S 2.599402 3.691174 4.204143 3.135519 4.854002 18 H 1.773201 3.381513 4.193516 2.197978 4.909040 19 H 4.927565 4.596088 2.726456 1.813040 4.090170 11 12 13 14 15 11 C 0.000000 12 H 3.413108 0.000000 13 H 2.163401 2.489821 0.000000 14 H 1.089820 4.306234 2.479699 0.000000 15 O 4.757163 3.807882 5.410813 5.769823 0.000000 16 O 4.423780 5.254309 5.699525 5.087318 2.748760 17 S 4.634203 4.838604 5.827362 5.504569 1.619105 18 H 4.579412 4.920220 5.988146 5.512146 2.782951 19 H 4.854107 2.518066 4.796365 5.920338 2.068384 16 17 18 19 16 O 0.000000 17 S 1.446460 0.000000 18 H 3.650428 2.525749 0.000000 19 H 4.575821 3.597203 3.728333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460996 0.8458489 0.7070682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8075253295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.559097505769E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 0.015973180 -0.000772354 -0.020750224 2 6 0.001601165 -0.003919276 -0.007068252 3 6 0.003655652 -0.004382454 -0.007850527 4 6 0.022284582 -0.012360183 -0.016215134 5 1 -0.000184291 -0.000005464 0.000132916 6 1 0.000928435 -0.000231628 -0.001550468 7 6 0.000484043 0.000677463 0.002421472 8 6 0.002695551 0.001038211 0.003248832 9 1 -0.001220782 0.000603389 -0.000330068 10 6 -0.000534706 -0.000787813 0.002721278 11 6 -0.002332897 0.001910661 0.000707444 12 1 0.000156453 0.000046022 0.000237832 13 1 0.000082247 0.000253836 0.000126015 14 1 -0.000004102 0.000009985 0.000079194 15 8 -0.024437989 0.020301089 0.010543479 16 8 -0.006235911 0.005256300 0.002298122 17 16 -0.013417475 -0.006313017 0.032486213 18 1 -0.000278985 -0.000700854 -0.000181557 19 1 0.000785829 -0.000623913 -0.001056567 ------------------------------------------------------------------- Cartesian Forces: Max 0.032486213 RMS 0.008665164 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003417267 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 3.45372 # 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 0.793554 -0.608198 1.390156 2 6 0 -0.545460 -0.334591 0.846124 3 6 0 -0.797239 0.952766 0.327079 4 6 0 0.347646 1.902397 0.380527 5 1 0 -1.259642 -2.375770 0.965450 6 1 0 0.940872 -1.625197 1.761883 7 6 0 -1.458569 -1.376883 0.581196 8 6 0 -1.946701 1.187416 -0.451521 9 1 0 0.719318 2.119651 1.396255 10 6 0 -2.823423 0.143247 -0.730098 11 6 0 -2.573758 -1.141152 -0.213764 12 1 0 -2.127871 2.178995 -0.863505 13 1 0 -3.695556 0.310191 -1.359004 14 1 0 -3.255588 -1.957132 -0.452105 15 8 0 1.516849 1.276126 -0.326641 16 8 0 1.746861 -1.351661 -1.129385 17 16 0 1.977866 -0.284036 -0.178932 18 1 0 1.139074 0.088796 2.161313 19 1 0 0.204980 2.837477 -0.183650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470983 0.000000 3 C 2.469284 1.410705 0.000000 4 C 2.742494 2.453270 1.488428 0.000000 5 H 2.742316 2.165804 3.420597 4.607409 0.000000 6 H 1.092781 2.171051 3.424264 3.834577 2.457626 7 C 2.513434 1.410790 2.434994 3.749181 1.088576 8 C 3.758324 2.442102 1.408027 2.543133 3.895657 9 H 2.728866 2.815246 2.191963 1.103196 4.930586 10 C 4.259421 2.811035 2.424534 3.792594 3.415514 11 C 3.767677 2.426498 2.798753 4.260396 2.154467 12 H 4.624084 3.427093 2.166035 2.784296 4.984453 13 H 5.343541 3.898902 3.414091 4.680659 4.307104 14 H 4.648558 3.415089 3.888202 5.345328 2.483650 15 O 2.649759 2.867561 2.426296 1.503109 4.765999 16 O 2.794569 3.192461 3.728822 3.850524 3.804759 17 S 1.992414 2.724054 3.080087 2.784080 4.020749 18 H 1.095386 2.178677 2.803599 2.662087 3.641156 19 H 3.833532 3.418422 2.194863 1.101374 5.535656 6 7 8 9 10 6 H 0.000000 7 C 2.685703 0.000000 8 C 4.598698 2.807206 0.000000 9 H 3.769172 4.199197 3.375054 0.000000 10 C 4.848430 2.427573 1.391595 4.580236 0.000000 11 C 4.060801 1.389668 2.423212 4.906051 1.406632 12 H 5.548127 3.896073 1.088936 3.635453 2.155425 13 H 5.914569 3.408035 2.156744 5.509692 1.088122 14 H 4.756280 2.152598 3.406078 5.986357 2.162323 15 O 3.620961 4.088488 3.466935 2.077488 4.503793 16 O 3.013946 3.633388 4.533079 4.414148 4.825109 17 S 2.576981 3.685267 4.200202 3.137335 4.851673 18 H 1.771045 3.375313 4.189973 2.210403 4.905569 19 H 4.923626 4.594912 2.724736 1.809950 4.090074 11 12 13 14 15 11 C 0.000000 12 H 3.412382 0.000000 13 H 2.162499 2.489093 0.000000 14 H 1.089735 4.306802 2.481288 0.000000 15 O 4.752792 3.793070 5.400738 5.765922 0.000000 16 O 4.421586 5.248787 5.695119 5.084270 2.757276 17 S 4.631753 4.836552 5.825238 5.501174 1.633543 18 H 4.575903 4.918474 5.984589 5.507162 2.782514 19 H 4.853017 2.517537 4.794039 5.919111 2.044325 16 17 18 19 16 O 0.000000 17 S 1.447945 0.000000 18 H 3.643215 2.513827 0.000000 19 H 4.562969 3.589846 3.731841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535442 0.8488113 0.7081542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1359590407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.598220843765E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.013253857 -0.001465806 -0.018214151 2 6 0.002559358 -0.003909026 -0.006994664 3 6 0.003940322 -0.003969240 -0.007453828 4 6 0.013881105 -0.007668958 -0.011825544 5 1 -0.000212004 -0.000020441 0.000172082 6 1 0.000855802 -0.000298878 -0.001460373 7 6 0.000183382 0.000150932 0.001972532 8 6 0.002130612 0.000826988 0.002566023 9 1 -0.000944172 0.000470479 -0.000384081 10 6 -0.000512483 -0.000157388 0.002717094 11 6 -0.002060843 0.001556082 0.001214064 12 1 0.000110609 0.000065971 0.000260222 13 1 0.000036298 0.000240749 0.000179613 14 1 -0.000067207 0.000044780 0.000132440 15 8 -0.015760455 0.014708546 0.005664223 16 8 -0.006362285 0.005888208 0.002368089 17 16 -0.011281111 -0.005389926 0.030215938 18 1 -0.000129644 -0.000695272 -0.000294637 19 1 0.000378859 -0.000377797 -0.000835042 ------------------------------------------------------------------- Cartesian Forces: Max 0.030215938 RMS 0.006937094 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 = 0.000005857 at pt 33 Maximum DWI gradient std dev = 0.004430829 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26516 NET REACTION COORDINATE UP TO THIS POINT = 3.71888 # 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 0.805752 -0.610168 1.372880 2 6 0 -0.542457 -0.338573 0.838863 3 6 0 -0.793193 0.948804 0.319669 4 6 0 0.358076 1.896796 0.370275 5 1 0 -1.262375 -2.376129 0.967813 6 1 0 0.950567 -1.629284 1.744731 7 6 0 -1.458491 -1.376988 0.582961 8 6 0 -1.944810 1.188130 -0.449265 9 1 0 0.709649 2.125073 1.392415 10 6 0 -2.823984 0.143352 -0.727290 11 6 0 -2.575771 -1.139693 -0.212236 12 1 0 -2.126859 2.179923 -0.860182 13 1 0 -3.695539 0.313031 -1.356383 14 1 0 -3.256917 -1.956318 -0.450005 15 8 0 1.507788 1.285497 -0.323989 16 8 0 1.741840 -1.346861 -1.127570 17 16 0 1.974041 -0.285923 -0.167744 18 1 0 1.138266 0.080571 2.157929 19 1 0 0.207433 2.833985 -0.192545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475332 0.000000 3 C 2.469063 1.410592 0.000000 4 C 2.736877 2.455078 1.492203 0.000000 5 H 2.749518 2.164843 3.419854 4.608775 0.000000 6 H 1.094460 2.171555 3.423162 3.830589 2.461400 7 C 2.517694 1.408159 2.433362 3.750042 1.088511 8 C 3.757616 2.440633 1.405261 2.545022 3.895866 9 H 2.736998 2.818464 2.189275 1.104755 4.932544 10 C 4.260691 2.808994 2.422599 3.795355 3.414642 11 C 3.771961 2.425071 2.796842 4.262281 2.155527 12 H 4.622919 3.426355 2.164802 2.787308 4.984627 13 H 5.344417 3.896873 3.411300 4.682035 4.307407 14 H 4.651914 3.412707 3.886137 5.346730 2.482870 15 O 2.639273 2.862399 2.412918 1.475644 4.769702 16 O 2.769699 3.178289 3.713620 3.831403 3.804646 17 S 1.960499 2.710866 3.069154 2.768586 4.016571 18 H 1.097264 2.177257 2.804204 2.665159 3.635221 19 H 3.830239 3.419249 2.194886 1.103532 5.536430 6 7 8 9 10 6 H 0.000000 7 C 2.686433 0.000000 8 C 4.597243 2.807460 0.000000 9 H 3.778540 4.197675 3.363896 0.000000 10 C 4.847716 2.427501 1.393487 4.572409 0.000000 11 C 4.062570 1.391748 2.423439 4.901794 1.404669 12 H 5.546727 3.896280 1.088874 3.622565 2.156679 13 H 5.914033 3.409047 2.157247 5.499551 1.088190 14 H 4.756756 2.153364 3.407225 5.982132 2.161697 15 O 3.617464 4.087810 3.456241 2.070738 4.497932 16 O 2.992656 3.628904 4.525225 4.412490 4.819513 17 S 2.551408 3.679166 4.196365 3.137783 4.849578 18 H 1.769059 3.368702 4.186825 2.224795 4.901821 19 H 4.921997 4.594454 2.721560 1.807450 4.088391 11 12 13 14 15 11 C 0.000000 12 H 3.411921 0.000000 13 H 2.161795 2.488425 0.000000 14 H 1.089665 4.307408 2.482711 0.000000 15 O 4.750735 3.781291 5.393156 5.764343 0.000000 16 O 4.418429 5.241806 5.689700 5.081152 2.762214 17 S 4.629438 4.835002 5.823723 5.498437 1.646561 18 H 4.571739 4.917043 5.980811 5.501624 2.783578 19 H 4.851467 2.514449 4.789877 5.917348 2.026331 16 17 18 19 16 O 0.000000 17 S 1.449404 0.000000 18 H 3.632681 2.498318 0.000000 19 H 4.550621 3.585435 3.737976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615458 0.8518805 0.7091248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4617079776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.628011396068E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-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 0.009971405 -0.002211441 -0.014595427 2 6 0.003153466 -0.003716994 -0.006830779 3 6 0.003770702 -0.003552125 -0.006705858 4 6 0.006376077 -0.003222334 -0.007758121 5 1 -0.000222766 -0.000029766 0.000201200 6 1 0.000694181 -0.000369478 -0.001274821 7 6 -0.000023881 -0.000334418 0.001406135 8 6 0.001502270 0.000538735 0.001775056 9 1 -0.000674915 0.000366027 -0.000367081 10 6 -0.000574922 0.000337753 0.002632677 11 6 -0.001794439 0.001227550 0.001690662 12 1 0.000057220 0.000077687 0.000272837 13 1 -0.000028660 0.000213722 0.000240251 14 1 -0.000141528 0.000083667 0.000203838 15 8 -0.007607677 0.009366328 0.001284537 16 8 -0.006389071 0.006311387 0.002235989 17 16 -0.008059103 -0.004230330 0.026517439 18 1 -0.000045142 -0.000688633 -0.000305306 19 1 0.000036783 -0.000167338 -0.000623229 ------------------------------------------------------------------- Cartesian Forces: Max 0.026517439 RMS 0.005325831 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 = 0.000003899 at pt 33 Maximum DWI gradient std dev = 0.004972113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 3.98339 # 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 0.817289 -0.613806 1.355438 2 6 0 -0.537984 -0.343510 0.829534 3 6 0 -0.788275 0.944153 0.310983 4 6 0 0.363445 1.894477 0.361365 5 1 0 -1.266010 -2.376748 0.971229 6 1 0 0.960123 -1.635766 1.725604 7 6 0 -1.458596 -1.377739 0.584466 8 6 0 -1.943145 1.188663 -0.447354 9 1 0 0.700680 2.130792 1.387418 10 6 0 -2.824915 0.144008 -0.723705 11 6 0 -2.578161 -1.138166 -0.209606 12 1 0 -2.126392 2.181239 -0.855735 13 1 0 -3.696709 0.316276 -1.351875 14 1 0 -3.259954 -1.954625 -0.445895 15 8 0 1.502969 1.293157 -0.324174 16 8 0 1.735169 -1.340154 -1.125424 17 16 0 1.970848 -0.287771 -0.155050 18 1 0 1.137765 0.069729 2.154272 19 1 0 0.206240 2.832247 -0.201476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478648 0.000000 3 C 2.469000 1.410538 0.000000 4 C 2.735990 2.457711 1.494026 0.000000 5 H 2.756032 2.164291 3.419436 4.611987 0.000000 6 H 1.096279 2.171909 3.422577 3.831422 2.464508 7 C 2.521437 1.406135 2.432141 3.751934 1.088436 8 C 3.757520 2.439770 1.403063 2.544123 3.896543 9 H 2.747260 2.822710 2.187193 1.105603 4.935484 10 C 4.261780 2.807184 2.420477 3.795676 3.414264 11 C 3.775367 2.423554 2.794773 4.263330 2.156432 12 H 4.622426 3.426008 2.163832 2.786190 4.985309 13 H 5.345164 3.895049 3.408565 4.680894 4.307840 14 H 4.654730 3.410504 3.883939 5.347549 2.482387 15 O 2.632065 2.859232 2.403128 1.459474 4.776350 16 O 2.743129 3.159491 3.694467 3.815102 3.804938 17 S 1.928359 2.695690 3.057381 2.759100 4.013674 18 H 1.099118 2.175736 2.805702 2.672788 3.628081 19 H 3.830489 3.420860 2.194669 1.104950 5.538627 6 7 8 9 10 6 H 0.000000 7 C 2.686815 0.000000 8 C 4.596533 2.808178 0.000000 9 H 3.790599 4.197261 3.353179 0.000000 10 C 4.846981 2.427726 1.394701 4.564424 0.000000 11 C 4.063508 1.393331 2.423614 4.897690 1.403266 12 H 5.546117 3.896981 1.088835 3.609240 2.157702 13 H 5.913326 3.410022 2.157360 5.489374 1.088255 14 H 4.756693 2.153911 3.407969 5.978152 2.161180 15 O 3.615919 4.090255 3.449898 2.067570 4.495636 16 O 2.969250 3.622881 4.514941 4.408175 4.812326 17 S 2.524978 3.673690 4.193405 3.137193 4.848622 18 H 1.767492 3.361628 4.184792 2.242117 4.898071 19 H 4.923933 4.594928 2.716925 1.805850 4.085003 11 12 13 14 15 11 C 0.000000 12 H 3.411749 0.000000 13 H 2.161326 2.487999 0.000000 14 H 1.089624 4.307935 2.483656 0.000000 15 O 4.751850 3.774057 5.389538 5.766138 0.000000 16 O 4.414106 5.233029 5.683339 5.078444 2.762290 17 S 4.628134 4.834702 5.823956 5.497662 1.657362 18 H 4.566731 4.916639 5.977122 5.495345 2.787982 19 H 4.849446 2.508592 4.783988 5.915098 2.016273 16 17 18 19 16 O 0.000000 17 S 1.450751 0.000000 18 H 3.619539 2.480887 0.000000 19 H 4.538747 3.584760 3.748172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696771 0.8547750 0.7098339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7514884628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000096 -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) = -0.650240862313E-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 0.006489257 -0.002862838 -0.010191267 2 6 0.003169521 -0.003354741 -0.006429574 3 6 0.003250013 -0.003050812 -0.005738483 4 6 0.001908111 -0.000481614 -0.005185089 5 1 -0.000208399 -0.000034106 0.000198959 6 1 0.000457484 -0.000424298 -0.001007715 7 6 -0.000107318 -0.000692454 0.000768451 8 6 0.000923451 0.000230253 0.001019089 9 1 -0.000453956 0.000296981 -0.000327200 10 6 -0.000761181 0.000574627 0.002477282 11 6 -0.001632872 0.000951265 0.002034948 12 1 0.000007341 0.000072569 0.000259215 13 1 -0.000103993 0.000175574 0.000296625 14 1 -0.000214999 0.000114963 0.000284168 15 8 -0.002192732 0.005610233 -0.001249796 16 8 -0.006246181 0.006429545 0.001847027 17 16 -0.004080321 -0.002827737 0.021616802 18 1 -0.000058124 -0.000675597 -0.000197974 19 1 -0.000145104 -0.000051813 -0.000475468 ------------------------------------------------------------------- Cartesian Forces: Max 0.021616802 RMS 0.004049417 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 = 0.000002039 at pt 33 Maximum DWI gradient std dev = 0.004028909 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26430 NET REACTION COORDINATE UP TO THIS POINT = 4.24770 # 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 0.826382 -0.619526 1.340604 2 6 0 -0.532576 -0.349214 0.818345 3 6 0 -0.782868 0.939017 0.301323 4 6 0 0.365202 1.894608 0.352970 5 1 0 -1.270204 -2.377693 0.975182 6 1 0 0.967265 -1.645086 1.706653 7 6 0 -1.458826 -1.379238 0.585276 8 6 0 -1.941875 1.188832 -0.446079 9 1 0 0.692731 2.136918 1.381100 10 6 0 -2.826586 0.145063 -0.719290 11 6 0 -2.581179 -1.136622 -0.205701 12 1 0 -2.126682 2.182672 -0.850596 13 1 0 -3.699840 0.319708 -1.344871 14 1 0 -3.265410 -1.951932 -0.438858 15 8 0 1.502019 1.299264 -0.326541 16 8 0 1.726745 -1.331352 -1.123288 17 16 0 1.969389 -0.289189 -0.141873 18 1 0 1.135870 0.055910 2.152641 19 1 0 0.202549 2.831549 -0.211104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480740 0.000000 3 C 2.469584 1.410495 0.000000 4 C 2.740251 2.461162 1.494619 0.000000 5 H 2.760499 2.164121 3.419378 4.616736 0.000000 6 H 1.098004 2.172073 3.422792 3.837235 2.465367 7 C 2.523858 1.404710 2.431431 3.754878 1.088356 8 C 3.758409 2.439360 1.401540 2.541496 3.897592 9 H 2.759980 2.828238 2.185928 1.105912 4.939595 10 C 4.262855 2.805550 2.418429 3.794491 3.414360 11 C 3.777555 2.421870 2.792718 4.263992 2.157173 12 H 4.623230 3.425928 2.163199 2.782272 4.986376 13 H 5.346084 3.893394 3.406204 4.678412 4.308334 14 H 4.656667 3.408466 3.881813 5.348290 2.482262 15 O 2.630136 2.857940 2.396810 1.452075 4.785365 16 O 2.718109 3.136729 3.671818 3.799994 3.805275 17 S 1.900876 2.680570 3.046281 2.754497 4.013058 18 H 1.100637 2.174439 2.808703 2.685806 3.619120 19 H 3.834956 3.423074 2.194381 1.105665 5.541885 6 7 8 9 10 6 H 0.000000 7 C 2.685904 0.000000 8 C 4.596568 2.809272 0.000000 9 H 3.805905 4.198320 3.343441 0.000000 10 C 4.845941 2.428199 1.395282 4.556832 0.000000 11 C 4.062892 1.394339 2.423681 4.894129 1.402396 12 H 5.546509 3.898071 1.088810 3.596060 2.158462 13 H 5.912198 3.410869 2.157231 5.479768 1.088313 14 H 4.755303 2.154199 3.408254 5.974766 2.160694 15 O 3.617877 4.095411 3.447737 2.067039 4.497027 16 O 2.946830 3.615156 4.502079 4.401141 4.803733 17 S 2.501951 3.670098 4.192263 3.136128 4.850090 18 H 1.766556 3.353913 4.184420 2.263238 4.894589 19 H 4.929792 4.596207 2.711510 1.804967 4.080579 11 12 13 14 15 11 C 0.000000 12 H 3.411770 0.000000 13 H 2.161020 2.487925 0.000000 14 H 1.089616 4.308269 2.483936 0.000000 15 O 4.756118 3.771275 5.390349 5.771592 0.000000 16 O 4.408866 5.222225 5.676524 5.076926 2.757798 17 S 4.629243 4.836340 5.827359 5.500549 1.666049 18 H 4.560742 4.918008 5.973799 5.488038 2.797560 19 H 4.847222 2.501062 4.777386 5.912725 2.012423 16 17 18 19 16 O 0.000000 17 S 1.451949 0.000000 18 H 3.606292 2.465491 0.000000 19 H 4.526036 3.586854 3.763317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774593 0.8571009 0.7101636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9796318387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.667087772418E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003475989 -0.003193842 -0.005958597 2 6 0.002644287 -0.002868338 -0.005661468 3 6 0.002624343 -0.002506285 -0.004801849 4 6 0.000376433 0.000367927 -0.004064525 5 1 -0.000170060 -0.000037623 0.000151391 6 1 0.000215539 -0.000433873 -0.000724851 7 6 -0.000130972 -0.000872687 0.000151365 8 6 0.000509783 -0.000043562 0.000433606 9 1 -0.000305790 0.000246079 -0.000302443 10 6 -0.001036352 0.000571529 0.002309797 11 6 -0.001640136 0.000715296 0.002174219 12 1 -0.000022865 0.000048356 0.000210230 13 1 -0.000169600 0.000139273 0.000337041 14 1 -0.000269566 0.000128476 0.000348611 15 8 0.000385101 0.003478236 -0.001913551 16 8 -0.005854116 0.006297845 0.001281651 17 16 -0.000319335 -0.001360912 0.016477237 18 1 -0.000144232 -0.000645619 -0.000035168 19 1 -0.000168450 -0.000030277 -0.000412698 ------------------------------------------------------------------- Cartesian Forces: Max 0.016477237 RMS 0.003080939 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 = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003709998 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 4.51218 # 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 0.831976 -0.627082 1.330344 2 6 0 -0.527200 -0.355319 0.806217 3 6 0 -0.777337 0.933641 0.290954 4 6 0 0.365739 1.895405 0.343961 5 1 0 -1.274325 -2.379095 0.978397 6 1 0 0.970542 -1.656781 1.689777 7 6 0 -1.459207 -1.381399 0.584997 8 6 0 -1.941008 1.188464 -0.445600 9 1 0 0.685671 2.143316 1.373246 10 6 0 -2.829407 0.146258 -0.713981 11 6 0 -2.585237 -1.135164 -0.200604 12 1 0 -2.127533 2.183699 -0.845815 13 1 0 -3.705436 0.323264 -1.335085 14 1 0 -3.273613 -1.948460 -0.428594 15 8 0 1.503885 1.304179 -0.329762 16 8 0 1.716889 -1.320439 -1.121607 17 16 0 1.970386 -0.289802 -0.129221 18 1 0 1.130936 0.039517 2.154821 19 1 0 0.198455 2.830514 -0.222541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481865 0.000000 3 C 2.471048 1.410490 0.000000 4 C 2.748322 2.465112 1.494799 0.000000 5 H 2.762231 2.164142 3.419619 4.622085 0.000000 6 H 1.099397 2.172030 3.423752 3.846432 2.463174 7 C 2.524689 1.403715 2.431217 3.758453 1.088275 8 C 3.760269 2.439091 1.400563 2.538553 3.898681 9 H 2.774590 2.834740 2.185192 1.106003 4.944663 10 C 4.264159 2.804058 2.416787 3.793115 3.414650 11 C 3.778796 2.420200 2.791072 4.264876 2.157754 12 H 4.625458 3.425915 2.162850 2.777605 4.987465 13 H 5.347502 3.891894 3.404457 4.676034 4.308741 14 H 4.657871 3.406706 3.880161 5.349488 2.482383 15 O 2.633853 2.858266 2.393024 1.448734 4.795439 16 O 2.697383 3.111896 3.646555 3.783537 3.805014 17 S 1.881506 2.667822 3.036996 2.752076 4.014986 18 H 1.101587 2.173486 2.813355 2.703528 3.608176 19 H 3.842886 3.425558 2.194077 1.106045 5.545390 6 7 8 9 10 6 H 0.000000 7 C 2.683292 0.000000 8 C 4.596997 2.810419 0.000000 9 H 3.823883 4.200649 3.334574 0.000000 10 C 4.844442 2.428689 1.395520 4.549784 0.000000 11 C 4.060689 1.394900 2.423696 4.891245 1.401862 12 H 5.547666 3.899206 1.088788 3.583292 2.158976 13 H 5.910596 3.411471 2.157073 5.470783 1.088360 14 H 4.752413 2.154297 3.408286 5.972034 2.160233 15 O 3.623573 4.102319 3.448782 2.067332 4.501759 16 O 2.928146 3.606078 4.486845 4.391503 4.794389 17 S 2.485372 3.669305 4.193372 3.134958 4.854906 18 H 1.766188 3.345473 4.185584 2.288032 4.891395 19 H 4.938512 4.597844 2.706175 1.804482 4.076112 11 12 13 14 15 11 C 0.000000 12 H 3.411839 0.000000 13 H 2.160765 2.488048 0.000000 14 H 1.089629 4.308400 2.483732 0.000000 15 O 4.763192 3.771879 5.395359 5.780477 0.000000 16 O 4.403506 5.209091 5.670004 5.077380 2.749728 17 S 4.633944 4.839903 5.834802 5.508203 1.672906 18 H 4.553883 4.921277 5.970800 5.479611 2.812759 19 H 4.845206 2.493403 4.771208 5.910694 2.011304 16 17 18 19 16 O 0.000000 17 S 1.453033 0.000000 18 H 3.595525 2.455601 0.000000 19 H 4.510473 3.589542 3.782993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848641 0.8585325 0.7100695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1410541924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.680229927772E-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 0.001442681 -0.003070450 -0.002901263 2 6 0.001895943 -0.002351016 -0.004607189 3 6 0.002055663 -0.002047165 -0.004029320 4 6 0.000180549 0.000248661 -0.003585581 5 1 -0.000122046 -0.000045217 0.000072534 6 1 0.000046063 -0.000387489 -0.000496245 7 6 -0.000188534 -0.000899329 -0.000341296 8 6 0.000264876 -0.000273802 0.000025405 9 1 -0.000219035 0.000198403 -0.000287686 10 6 -0.001318023 0.000469520 0.002179877 11 6 -0.001762483 0.000506954 0.002130108 12 1 -0.000027191 0.000014587 0.000135838 13 1 -0.000211625 0.000115862 0.000358345 14 1 -0.000293996 0.000125690 0.000374950 15 8 0.001539742 0.002183303 -0.001632388 16 8 -0.005192586 0.006047975 0.000709393 17 16 0.002253237 -0.000193532 0.012205539 18 1 -0.000227202 -0.000585278 0.000085262 19 1 -0.000116034 -0.000057675 -0.000396285 ------------------------------------------------------------------- Cartesian Forces: Max 0.012205539 RMS 0.002417572 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003714941 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.77669 # 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 0.834381 -0.635372 1.324507 2 6 0 -0.522713 -0.361370 0.794512 3 6 0 -0.772055 0.928200 0.280277 4 6 0 0.366389 1.895605 0.334068 5 1 0 -1.277808 -2.381076 0.979564 6 1 0 0.970462 -1.669238 1.675809 7 6 0 -1.459887 -1.383969 0.583546 8 6 0 -1.940473 1.187433 -0.445987 9 1 0 0.679237 2.149544 1.364117 10 6 0 -2.833583 0.147421 -0.707822 11 6 0 -2.590558 -1.133912 -0.194680 12 1 0 -2.128372 2.183815 -0.842646 13 1 0 -3.713434 0.327026 -1.322810 14 1 0 -3.284124 -1.944667 -0.415931 15 8 0 1.507982 1.307887 -0.332701 16 8 0 1.706514 -1.307754 -1.120717 17 16 0 1.973601 -0.289572 -0.117676 18 1 0 1.123036 0.022247 2.160309 19 1 0 0.195461 2.828137 -0.236136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482456 0.000000 3 C 2.473017 1.410532 0.000000 4 C 2.757868 2.469099 1.494932 0.000000 5 H 2.761848 2.164168 3.419955 4.627099 0.000000 6 H 1.100368 2.171814 3.424991 3.856590 2.458900 7 C 2.524497 1.403036 2.431298 3.762065 1.088212 8 C 3.762591 2.438786 1.399951 2.536061 3.899433 9 H 2.789515 2.841447 2.184637 1.106057 4.950194 10 C 4.265804 2.802855 2.415750 3.792294 3.414822 11 C 3.779772 2.418946 2.790132 4.266272 2.158143 12 H 4.628420 3.425842 2.162665 2.773364 4.988200 13 H 5.349498 3.890712 3.403382 4.674467 4.308947 14 H 4.658912 3.405494 3.879247 5.351302 2.482572 15 O 2.641275 2.860201 2.391333 1.446799 4.805321 16 O 2.681760 3.087588 3.620163 3.764817 3.803863 17 S 1.870105 2.658727 3.029845 2.749946 4.018704 18 H 1.101976 2.172799 2.818979 2.723443 3.596411 19 H 3.852236 3.427968 2.193748 1.106329 5.548364 6 7 8 9 10 6 H 0.000000 7 C 2.679742 0.000000 8 C 4.597405 2.811230 0.000000 9 H 3.842533 4.203672 3.326412 0.000000 10 C 4.842799 2.428956 1.395645 4.543273 0.000000 11 C 4.057852 1.395199 2.423718 4.889017 1.401496 12 H 5.549000 3.899997 1.088770 3.571225 2.159258 13 H 5.908949 3.411770 2.156967 5.462299 1.088397 14 H 4.748973 2.154339 3.408277 5.969872 2.159866 15 O 3.631297 4.110212 3.452417 2.067461 4.509610 16 O 2.914275 3.596723 4.470094 4.379796 4.785447 17 S 2.475147 3.671275 4.196345 3.133748 4.862947 18 H 1.766110 3.336933 4.187545 2.314361 4.888423 19 H 4.947984 4.599336 2.701511 1.804256 4.072324 11 12 13 14 15 11 C 0.000000 12 H 3.411859 0.000000 13 H 2.160525 2.488100 0.000000 14 H 1.089638 4.308388 2.483410 0.000000 15 O 4.772783 3.774965 5.404220 5.792263 0.000000 16 O 4.399158 5.193721 5.664732 5.080241 2.738971 17 S 4.642239 4.844523 5.845931 5.520142 1.677770 18 H 4.546807 4.925624 5.967952 5.470724 2.831281 19 H 4.843701 2.486605 4.766117 5.909272 2.010770 16 17 18 19 16 O 0.000000 17 S 1.454002 0.000000 18 H 3.588103 2.451512 0.000000 19 H 4.491254 3.591089 3.804781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922119 0.8589421 0.7095779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2453166520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.690987212251E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389447 -0.002608207 -0.001274431 2 6 0.001234150 -0.001903764 -0.003560762 3 6 0.001593839 -0.001727622 -0.003422562 4 6 0.000275377 -0.000081789 -0.003263925 5 1 -0.000082578 -0.000055666 -0.000003026 6 1 -0.000030722 -0.000309670 -0.000342262 7 6 -0.000290214 -0.000840143 -0.000633639 8 6 0.000129218 -0.000455620 -0.000254156 9 1 -0.000172619 0.000156469 -0.000272162 10 6 -0.001538223 0.000376700 0.002083709 11 6 -0.001877472 0.000348499 0.001989965 12 1 -0.000014773 -0.000015917 0.000058177 13 1 -0.000230663 0.000104314 0.000364061 14 1 -0.000291068 0.000114147 0.000364822 15 8 0.002160403 0.001322097 -0.001071276 16 8 -0.004351495 0.005739456 0.000238722 17 16 0.003412267 0.000421162 0.009258293 18 1 -0.000257533 -0.000491796 0.000126485 19 1 -0.000057341 -0.000092651 -0.000386034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258293 RMS 0.002002712 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003855446 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26490 NET REACTION COORDINATE UP TO THIS POINT = 5.04159 # 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 0.834763 -0.643264 1.321406 2 6 0 -0.519391 -0.367135 0.783972 3 6 0 -0.767240 0.922736 0.269592 4 6 0 0.367438 1.894835 0.323523 5 1 0 -1.280597 -2.383628 0.978384 6 1 0 0.968653 -1.680839 1.664533 7 6 0 -1.461005 -1.386709 0.581229 8 6 0 -1.940188 1.185738 -0.447209 9 1 0 0.673015 2.155399 1.354184 10 6 0 -2.839049 0.148528 -0.700928 11 6 0 -2.597035 -1.132873 -0.188262 12 1 0 -2.128718 2.182834 -0.841755 13 1 0 -3.723401 0.331080 -1.308595 14 1 0 -3.296108 -1.940897 -0.402016 15 8 0 1.513958 1.310484 -0.334661 16 8 0 1.696594 -1.293804 -1.120753 17 16 0 1.978172 -0.288844 -0.107195 18 1 0 1.113506 0.006044 2.167090 19 1 0 0.193908 2.824202 -0.251533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482840 0.000000 3 C 2.474890 1.410597 0.000000 4 C 2.766967 2.472849 1.495118 0.000000 5 H 2.760666 2.164134 3.420229 4.631426 0.000000 6 H 1.101010 2.171515 3.426045 3.865903 2.454351 7 C 2.524108 1.402595 2.431453 3.765387 1.088176 8 C 3.764784 2.438419 1.399565 2.534163 3.899712 9 H 2.803525 2.847832 2.184063 1.106135 4.955864 10 C 4.267747 2.802080 2.415306 3.792182 3.414773 11 C 3.781012 2.418305 2.789858 4.268142 2.158346 12 H 4.631233 3.425677 2.162536 2.769767 4.988466 13 H 5.351926 3.889991 3.402884 4.673767 4.308969 14 H 4.660272 3.404916 3.878998 5.353580 2.482700 15 O 2.649717 2.863608 2.391513 1.445400 4.814571 16 O 2.670224 3.065498 3.593965 3.744330 3.802336 17 S 1.863840 2.652946 3.024430 2.747442 4.023205 18 H 1.102034 2.172241 2.824541 2.742788 3.585427 19 H 3.861108 3.430116 2.193388 1.106583 5.550528 6 7 8 9 10 6 H 0.000000 7 C 2.676433 0.000000 8 C 4.597616 2.811545 0.000000 9 H 3.860108 4.206902 3.318748 0.000000 10 C 4.841548 2.428968 1.395755 4.537137 0.000000 11 C 4.055520 1.395390 2.423729 4.887238 1.401209 12 H 5.550059 3.900303 1.088766 3.559861 2.159353 13 H 5.907849 3.411843 2.156914 5.454082 1.088423 14 H 4.746203 2.154414 3.408286 5.968066 2.159618 15 O 3.638977 4.118751 3.458230 2.067187 4.520284 16 O 2.904740 3.588287 4.452861 4.366924 4.777932 17 S 2.468967 3.675210 4.200422 3.132632 4.873339 18 H 1.766103 3.329087 4.189426 2.339781 4.885542 19 H 4.956504 4.600435 2.697632 1.804209 4.069400 11 12 13 14 15 11 C 0.000000 12 H 3.411787 0.000000 13 H 2.160326 2.487961 0.000000 14 H 1.089632 4.308287 2.483213 0.000000 15 O 4.784526 3.779845 5.416430 5.806269 0.000000 16 O 4.396667 5.176665 5.661438 5.085508 2.726466 17 S 4.653114 4.849259 5.859659 5.534820 1.680800 18 H 4.540146 4.929866 5.965041 5.462196 2.849681 19 H 4.842707 2.480787 4.762179 5.908386 2.010171 16 17 18 19 16 O 0.000000 17 S 1.454830 0.000000 18 H 3.583226 2.450913 0.000000 19 H 4.468958 3.591029 3.825887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998624 0.8584560 0.7087617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3102305197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000476 -0.000236 -0.000029 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) = -0.700186191932E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 -0.000061895 -0.002050611 -0.000592069 2 6 0.000760226 -0.001561649 -0.002742768 3 6 0.001237108 -0.001504769 -0.002953460 4 6 0.000342974 -0.000330986 -0.002971233 5 1 -0.000058916 -0.000061925 -0.000051764 6 1 -0.000050432 -0.000232805 -0.000239917 7 6 -0.000391447 -0.000751090 -0.000733708 8 6 0.000047009 -0.000575322 -0.000440684 9 1 -0.000151488 0.000126663 -0.000255074 10 6 -0.001661926 0.000318063 0.001993111 11 6 -0.001911565 0.000251031 0.001835741 12 1 0.000000255 -0.000037810 -0.000005052 13 1 -0.000233232 0.000097556 0.000358965 14 1 -0.000273021 0.000100129 0.000337513 15 8 0.002495511 0.000793494 -0.000482342 16 8 -0.003461728 0.005365477 -0.000129901 17 16 0.003635230 0.000556626 0.007326026 18 1 -0.000245969 -0.000384325 0.000116540 19 1 -0.000016694 -0.000117745 -0.000369923 ------------------------------------------------------------------- Cartesian Forces: Max 0.007326026 RMS 0.001719065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004224569 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 5.30687 # 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 0.834072 -0.650226 1.319550 2 6 0 -0.517092 -0.372595 0.774547 3 6 0 -0.762930 0.917244 0.258944 4 6 0 0.368746 1.893246 0.312563 5 1 0 -1.282990 -2.386588 0.975486 6 1 0 0.966272 -1.690815 1.655537 7 6 0 -1.462603 -1.389478 0.578485 8 6 0 -1.940109 1.183487 -0.449174 9 1 0 0.666484 2.161074 1.343781 10 6 0 -2.845592 0.149606 -0.693414 11 6 0 -2.604414 -1.131970 -0.181471 12 1 0 -2.128482 2.180864 -0.843120 13 1 0 -3.734863 0.335416 -1.292890 14 1 0 -3.308936 -1.937252 -0.387459 15 8 0 1.521457 1.312294 -0.335261 16 8 0 1.687770 -1.279037 -1.121760 17 16 0 1.983362 -0.288029 -0.097530 18 1 0 1.103447 -0.007978 2.173550 19 1 0 0.193505 2.818931 -0.268341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483156 0.000000 3 C 2.476340 1.410662 0.000000 4 C 2.774851 2.476323 1.495374 0.000000 5 H 2.759580 2.164056 3.420409 4.635156 0.000000 6 H 1.101449 2.171225 3.426745 3.873772 2.450663 7 C 2.523962 1.402313 2.431587 3.768399 1.088162 8 C 3.766559 2.438004 1.399310 2.532748 3.899602 9 H 2.816394 2.853832 2.183393 1.106250 4.961583 10 C 4.269857 2.801699 2.415313 3.792656 3.414562 11 C 3.782634 2.418167 2.790037 4.270326 2.158420 12 H 4.633458 3.425431 2.162409 2.766672 4.988366 13 H 5.354578 3.889682 3.402808 4.673748 4.308888 14 H 4.662062 3.404820 3.879192 5.356126 2.482736 15 O 2.657515 2.868137 2.393234 1.444273 4.823350 16 O 2.661616 3.046150 3.568742 3.722967 3.801384 17 S 1.860154 2.649517 3.020244 2.744653 4.027948 18 H 1.101981 2.171705 2.829331 2.760020 3.576062 19 H 3.868692 3.431968 2.192991 1.106821 5.551988 6 7 8 9 10 6 H 0.000000 7 C 2.674001 0.000000 8 C 4.597660 2.811450 0.000000 9 H 3.876095 4.210119 3.311297 0.000000 10 C 4.840974 2.428820 1.395874 4.531097 0.000000 11 C 4.054221 1.395556 2.423698 4.885622 1.400961 12 H 5.550738 3.900218 1.088778 3.548909 2.159322 13 H 5.907581 3.411814 2.156902 5.445816 1.088439 14 H 4.744678 2.154542 3.408300 5.966357 2.159461 15 O 3.645569 4.127847 3.465835 2.066540 4.533347 16 O 2.898879 3.581602 4.435978 4.353881 4.772407 17 S 2.464858 3.680334 4.205073 3.132036 4.885222 18 H 1.766096 3.322256 4.190645 2.363099 4.882543 19 H 4.963496 4.601143 2.694381 1.804279 4.067198 11 12 13 14 15 11 C 0.000000 12 H 3.411622 0.000000 13 H 2.160183 2.487657 0.000000 14 H 1.089615 4.308129 2.483191 0.000000 15 O 4.798009 3.786078 5.431414 5.821939 0.000000 16 O 4.396432 5.158714 5.660450 5.093084 2.713161 17 S 4.665509 4.853720 5.875004 5.550893 1.682529 18 H 4.534062 4.933224 5.961827 5.454355 2.865656 19 H 4.842058 2.475707 4.759163 5.907839 2.009450 16 17 18 19 16 O 0.000000 17 S 1.455514 0.000000 18 H 3.579957 2.451629 0.000000 19 H 4.444603 3.589702 3.844768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079133 0.8572771 0.7076830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487336370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000042 -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) = -0.708232491509E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.12D-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 -0.000239677 -0.001557910 -0.000346420 2 6 0.000449288 -0.001303539 -0.002178978 3 6 0.000966356 -0.001328639 -0.002597031 4 6 0.000343625 -0.000454259 -0.002691335 5 1 -0.000048004 -0.000060818 -0.000071478 6 1 -0.000049658 -0.000170946 -0.000167276 7 6 -0.000466373 -0.000654687 -0.000702489 8 6 -0.000014718 -0.000631551 -0.000556735 9 1 -0.000145641 0.000109122 -0.000238521 10 6 -0.001686479 0.000281031 0.001888820 11 6 -0.001865829 0.000199299 0.001704838 12 1 0.000009716 -0.000051428 -0.000047808 13 1 -0.000224280 0.000090800 0.000345986 14 1 -0.000249724 0.000087696 0.000308804 15 8 0.002621235 0.000506413 0.000063064 16 8 -0.002614197 0.004926998 -0.000418913 17 16 0.003425940 0.000429158 0.005965999 18 1 -0.000218697 -0.000285131 0.000088826 19 1 0.000007118 -0.000131610 -0.000349352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965999 RMS 0.001497064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004553930 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 5.57231 # 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 0.832799 -0.656203 1.318122 2 6 0 -0.515577 -0.377781 0.765894 3 6 0 -0.759086 0.911746 0.248247 4 6 0 0.370095 1.891135 0.301343 5 1 0 -1.285319 -2.389703 0.971785 6 1 0 0.963751 -1.699079 1.648483 7 6 0 -1.464664 -1.392186 0.575698 8 6 0 -1.940244 1.180832 -0.451776 9 1 0 0.659172 2.166907 1.333093 10 6 0 -2.852937 0.150671 -0.685410 11 6 0 -2.612447 -1.131118 -0.174288 12 1 0 -2.127858 2.178123 -0.846370 13 1 0 -3.747374 0.339930 -1.276075 14 1 0 -3.322269 -1.933695 -0.372371 15 8 0 1.530123 1.313649 -0.334267 16 8 0 1.680417 -1.263839 -1.123736 17 16 0 1.988745 -0.287402 -0.088537 18 1 0 1.093386 -0.019537 2.178937 19 1 0 0.193891 2.812631 -0.286321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483440 0.000000 3 C 2.477336 1.410721 0.000000 4 C 2.781522 2.479557 1.495684 0.000000 5 H 2.758877 2.163961 3.420525 4.638477 0.000000 6 H 1.101761 2.170992 3.427132 3.880316 2.448102 7 C 2.524124 1.402126 2.431700 3.771181 1.088159 8 C 3.767891 2.437554 1.399134 2.531676 3.899252 9 H 2.828484 2.859578 2.182608 1.106402 4.967322 10 C 4.271983 2.801570 2.415609 3.793525 3.414267 11 C 3.784515 2.418330 2.790480 4.272680 2.158422 12 H 4.635075 3.425126 2.162276 2.763942 4.988045 13 H 5.357250 3.889634 3.402998 4.674188 4.308768 14 H 4.664155 3.405001 3.879640 5.358803 2.482712 15 O 2.664014 2.873357 2.396107 1.443315 4.831905 16 O 2.655250 3.029553 3.544951 3.701575 3.801890 17 S 1.857663 2.647612 3.016944 2.741908 4.032797 18 H 1.101930 2.171127 2.833108 2.774739 3.568353 19 H 3.874952 3.433545 2.192554 1.107046 5.552943 6 7 8 9 10 6 H 0.000000 7 C 2.672499 0.000000 8 C 4.597626 2.811103 0.000000 9 H 3.890769 4.213249 3.303796 0.000000 10 C 4.841048 2.428601 1.396003 4.524873 0.000000 11 C 4.053920 1.395723 2.423627 4.883919 1.400737 12 H 5.551129 3.899899 1.088804 3.538039 2.159215 13 H 5.908071 3.411752 2.156920 5.437210 1.088449 14 H 4.744351 2.154707 3.408310 5.964513 2.159363 15 O 3.650837 4.137431 3.474896 2.065598 4.548301 16 O 2.896247 3.577161 4.420083 4.341540 4.769095 17 S 2.461845 3.686162 4.210060 3.132480 4.897964 18 H 1.766083 3.316347 4.190995 2.384225 4.879233 19 H 4.969072 4.601562 2.691594 1.804425 4.065522 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 2.483298 0.000000 15 O 4.812834 3.793467 5.448588 5.838870 0.000000 16 O 4.398608 5.140719 5.661819 5.102952 2.699869 17 S 4.678694 4.857936 5.891252 5.567559 1.683473 18 H 4.528408 4.935443 5.958127 5.447125 2.878249 19 H 4.841616 2.471189 4.756830 5.907487 2.008672 16 17 18 19 16 O 0.000000 17 S 1.456068 0.000000 18 H 3.577784 2.452520 0.000000 19 H 4.419121 3.587593 3.861057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162462 0.8555735 0.7063806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3665992370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.715341535520E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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=8.71D-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 -0.000308101 -0.001181405 -0.000273829 2 6 0.000252585 -0.001099246 -0.001802682 3 6 0.000759842 -0.001174185 -0.002323401 4 6 0.000298237 -0.000482449 -0.002427527 5 1 -0.000044468 -0.000054105 -0.000070281 6 1 -0.000045315 -0.000125565 -0.000115287 7 6 -0.000513475 -0.000555922 -0.000599938 8 6 -0.000068988 -0.000638810 -0.000620687 9 1 -0.000147667 0.000099921 -0.000224203 10 6 -0.001633091 0.000251975 0.001764311 11 6 -0.001769302 0.000174356 0.001602371 12 1 0.000012290 -0.000058532 -0.000072502 13 1 -0.000207703 0.000082605 0.000326571 14 1 -0.000225844 0.000078356 0.000284839 15 8 0.002600562 0.000363918 0.000543237 16 8 -0.001855531 0.004446827 -0.000634788 17 16 0.003064915 0.000215620 0.004910687 18 1 -0.000189606 -0.000205712 0.000060026 19 1 0.000020660 -0.000137645 -0.000326917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910687 RMS 0.001310948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005019836 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 5.83782 # 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 0.831169 -0.661360 1.316714 2 6 0 -0.514638 -0.382700 0.757695 3 6 0 -0.755660 0.906284 0.237408 4 6 0 0.371298 1.888774 0.289962 5 1 0 -1.287835 -2.392726 0.968091 6 1 0 0.961146 -1.705883 1.642987 7 6 0 -1.467157 -1.394749 0.573158 8 6 0 -1.940621 1.177910 -0.454913 9 1 0 0.650747 2.173199 1.322209 10 6 0 -2.860823 0.151714 -0.677064 11 6 0 -2.620947 -1.130250 -0.166649 12 1 0 -2.127118 2.174828 -0.851066 13 1 0 -3.760526 0.344484 -1.258532 14 1 0 -3.335944 -1.930153 -0.356645 15 8 0 1.539645 1.314787 -0.331530 16 8 0 1.674742 -1.248538 -1.126628 17 16 0 1.994100 -0.287089 -0.080179 18 1 0 1.083544 -0.028871 2.183029 19 1 0 0.194812 2.805555 -0.305344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483695 0.000000 3 C 2.477991 1.410770 0.000000 4 C 2.787272 2.482590 1.496022 0.000000 5 H 2.758505 2.163863 3.420611 4.641533 0.000000 6 H 1.101987 2.170828 3.427315 3.885892 2.446458 7 C 2.524488 1.401995 2.431812 3.773810 1.088158 8 C 3.768872 2.437078 1.399008 2.530838 3.898783 9 H 2.840301 2.865208 2.181707 1.106582 4.973045 10 C 4.273997 2.801556 2.416060 3.794618 3.413942 11 C 3.786467 2.418632 2.791063 4.275106 2.158395 12 H 4.636237 3.424785 2.162146 2.761496 4.987612 13 H 5.359783 3.889698 3.403333 4.674894 4.308638 14 H 4.666348 3.405309 3.880225 5.361525 2.482669 15 O 2.669046 2.878881 2.399790 1.442480 4.840384 16 O 2.650719 3.015581 3.522883 3.680817 3.804455 17 S 1.855747 2.646685 3.014329 2.739502 4.037781 18 H 1.101925 2.170474 2.835953 2.787178 3.561927 19 H 3.880145 3.434872 2.192078 1.107260 5.553558 6 7 8 9 10 6 H 0.000000 7 C 2.671703 0.000000 8 C 4.597575 2.810635 0.000000 9 H 3.904679 4.216260 3.296051 0.000000 10 C 4.841565 2.428354 1.396138 4.518254 0.000000 11 C 4.054322 1.395889 2.423539 4.881952 1.400534 12 H 5.551359 3.899466 1.088836 3.526991 2.159071 13 H 5.909061 3.411679 2.156955 5.428052 1.088453 14 H 4.744872 2.154891 3.408319 5.962362 2.159301 15 O 3.654836 4.147398 3.485142 2.064429 4.564675 16 O 2.896403 3.575217 4.405644 4.330548 4.768035 17 S 2.459527 3.692433 4.215291 3.134375 4.911120 18 H 1.766067 3.311100 4.190541 2.403630 4.875528 19 H 4.973564 4.601789 2.689177 1.804628 4.064229 11 12 13 14 15 11 C 0.000000 12 H 3.411133 0.000000 13 H 2.160020 2.486806 0.000000 14 H 1.089571 4.307735 2.483475 0.000000 15 O 4.828657 3.801940 5.467416 5.856761 0.000000 16 O 4.403237 5.123427 5.665444 5.115120 2.687204 17 S 4.692234 4.862072 5.907886 5.584394 1.683958 18 H 4.522972 4.936636 5.953885 5.440284 2.887292 19 H 4.841312 2.467183 4.755012 5.907267 2.007897 16 17 18 19 16 O 0.000000 17 S 1.456512 0.000000 18 H 3.576441 2.453141 0.000000 19 H 4.393219 3.585050 3.875025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246850 0.8534672 0.7048804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3660338574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.721658044767E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-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 -0.000331209 -0.000916233 -0.000270499 2 6 0.000128557 -0.000929489 -0.001541892 3 6 0.000599390 -0.001033322 -0.002101699 4 6 0.000232642 -0.000455694 -0.002184281 5 1 -0.000044393 -0.000044577 -0.000057322 6 1 -0.000041968 -0.000094066 -0.000080543 7 6 -0.000540103 -0.000456949 -0.000466777 8 6 -0.000117164 -0.000616287 -0.000648345 9 1 -0.000152263 0.000095002 -0.000213025 10 6 -0.001530380 0.000224719 0.001621763 11 6 -0.001648578 0.000163916 0.001520457 12 1 0.000010139 -0.000061068 -0.000084558 13 1 -0.000187018 0.000073319 0.000302015 14 1 -0.000203016 0.000071913 0.000265842 15 8 0.002487025 0.000297762 0.000947920 16 8 -0.001205765 0.003953028 -0.000779513 17 16 0.002678003 0.000015615 0.004038881 18 1 -0.000162804 -0.000148189 0.000035565 19 1 0.000028905 -0.000139400 -0.000303989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038881 RMS 0.001151944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005771832 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.10335 # 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 0.829295 -0.665935 1.315091 2 6 0 -0.514126 -0.387344 0.749749 3 6 0 -0.752617 0.900909 0.226392 4 6 0 0.372234 1.886355 0.278490 5 1 0 -1.290704 -2.395454 0.965000 6 1 0 0.958407 -1.711607 1.638564 7 6 0 -1.470061 -1.397087 0.571073 8 6 0 -1.941260 1.174825 -0.458503 9 1 0 0.641040 2.180149 1.311156 10 6 0 -2.869028 0.152718 -0.668538 11 6 0 -2.629780 -1.129316 -0.158506 12 1 0 -2.126477 2.171145 -0.856846 13 1 0 -3.773963 0.348949 -1.240653 14 1 0 -3.349868 -1.926556 -0.340158 15 8 0 1.549761 1.315853 -0.326981 16 8 0 1.670836 -1.233415 -1.130325 17 16 0 1.999319 -0.287104 -0.072476 18 1 0 1.074047 -0.036475 2.185848 19 1 0 0.196122 2.797877 -0.325320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483915 0.000000 3 C 2.478449 1.410807 0.000000 4 C 2.792423 2.485442 1.496365 0.000000 5 H 2.758296 2.163773 3.420685 4.644410 0.000000 6 H 1.102151 2.170719 3.427401 3.890852 2.445370 7 C 2.524913 1.401898 2.431937 3.776327 1.088156 8 C 3.769616 2.436587 1.398922 2.530156 3.898266 9 H 2.852306 2.870820 2.180699 1.106784 4.978715 10 C 4.275812 2.801565 2.416585 3.795805 3.413610 11 C 3.788325 2.418975 2.791720 4.277537 2.158355 12 H 4.637124 3.424425 2.162035 2.759284 4.987131 13 H 5.362071 3.889777 3.403736 4.675721 4.308507 14 H 4.668450 3.405658 3.880883 5.364239 2.482632 15 O 2.672631 2.884417 2.404027 1.441748 4.848841 16 O 2.647694 3.004093 3.502733 3.661160 3.809388 17 S 1.854134 2.646415 3.012283 2.737609 4.042988 18 H 1.101972 2.169743 2.838108 2.797826 3.556304 19 H 3.884565 3.435965 2.191570 1.107463 5.553941 6 7 8 9 10 6 H 0.000000 7 C 2.671314 0.000000 8 C 4.597527 2.810122 0.000000 9 H 3.918378 4.219134 3.287954 0.000000 10 C 4.842282 2.428094 1.396270 4.511124 0.000000 11 C 4.055072 1.396043 2.423453 4.879624 1.400351 12 H 5.551518 3.898989 1.088870 3.515602 2.158910 13 H 5.910255 3.411592 2.156996 5.418236 1.088453 14 H 4.745818 2.155077 3.408335 5.959800 2.159264 15 O 3.657675 4.157628 3.496343 2.063074 4.582056 16 O 2.898787 3.575860 4.392972 4.321311 4.769169 17 S 2.457716 3.699029 4.220713 3.137945 4.924382 18 H 1.766058 3.306244 4.189500 2.421983 4.871463 19 H 4.977285 4.601892 2.687087 1.804880 4.063226 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 2.483681 0.000000 15 O 4.845183 3.811431 5.487417 5.875352 0.000000 16 O 4.410279 5.107387 5.671145 5.129549 2.675592 17 S 4.705877 4.866253 5.924525 5.601184 1.684146 18 H 4.517591 4.937097 5.949174 5.433612 2.892993 19 H 4.841115 2.463692 4.753595 5.907160 2.007171 16 17 18 19 16 O 0.000000 17 S 1.456863 0.000000 18 H 3.575728 2.453360 0.000000 19 H 4.367394 3.582255 3.887192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330756 0.8510475 0.7032035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3481821127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000539 -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) = -0.727295798767E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 -0.000332108 -0.000739803 -0.000296936 2 6 0.000048270 -0.000785805 -0.001346513 3 6 0.000472645 -0.000905426 -0.001908615 4 6 0.000165067 -0.000404126 -0.001963714 5 1 -0.000045684 -0.000034268 -0.000039406 6 1 -0.000039779 -0.000073270 -0.000060079 7 6 -0.000553855 -0.000361297 -0.000327099 8 6 -0.000156251 -0.000579300 -0.000652154 9 1 -0.000156107 0.000091566 -0.000205109 10 6 -0.001402490 0.000198446 0.001467949 11 6 -0.001521011 0.000161460 0.001449205 12 1 0.000006005 -0.000060770 -0.000088967 13 1 -0.000165059 0.000063857 0.000273966 14 1 -0.000181752 0.000067660 0.000250075 15 8 0.002318238 0.000269824 0.001270252 16 8 -0.000669986 0.003470215 -0.000860028 17 16 0.002318250 -0.000129808 0.003301702 18 1 -0.000138897 -0.000109845 0.000016487 19 1 0.000034506 -0.000139310 -0.000281016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470215 RMS 0.001016232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006832283 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.36890 # 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 0.827252 -0.670163 1.313101 2 6 0 -0.513947 -0.391703 0.741969 3 6 0 -0.749931 0.895657 0.215233 4 6 0 0.372835 1.883996 0.266984 5 1 0 -1.294033 -2.397747 0.962904 6 1 0 0.955497 -1.716651 1.634680 7 6 0 -1.473366 -1.399137 0.569589 8 6 0 -1.942155 1.171644 -0.462474 9 1 0 0.630031 2.187858 1.299926 10 6 0 -2.877375 0.153671 -0.659992 11 6 0 -2.638850 -1.128277 -0.149846 12 1 0 -2.126042 2.167191 -0.863450 13 1 0 -3.787388 0.353230 -1.222820 14 1 0 -3.363970 -1.922845 -0.322858 15 8 0 1.560238 1.316934 -0.320644 16 8 0 1.668697 -1.218697 -1.134682 17 16 0 2.004359 -0.287390 -0.065455 18 1 0 1.064993 -0.042925 2.187517 19 1 0 0.197736 2.789706 -0.346149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.478833 1.410828 0.000000 4 C 2.797245 2.488132 1.496695 0.000000 5 H 2.758086 2.163691 3.420756 4.647158 0.000000 6 H 1.102270 2.170642 3.427459 3.895478 2.444497 7 C 2.525284 1.401828 2.432078 3.778754 1.088154 8 C 3.770217 2.436086 1.398876 2.529572 3.897733 9 H 2.864847 2.876480 2.179596 1.107002 4.984313 10 C 4.277389 2.801556 2.417142 3.796995 3.413282 11 C 3.789980 2.419315 2.792420 4.279928 2.158309 12 H 4.637876 3.424056 2.161952 2.757257 4.986629 13 H 5.364060 3.889825 3.404170 4.676560 4.308374 14 H 4.670323 3.406007 3.881584 5.366904 2.482610 15 O 2.674873 2.889781 2.408635 1.441108 4.857285 16 O 2.645857 2.994941 3.484613 3.642887 3.816778 17 S 1.852704 2.646636 3.010732 2.736294 4.048521 18 H 1.102067 2.168941 2.839857 2.807233 3.551037 19 H 3.888456 3.436838 2.191037 1.107656 5.554157 6 7 8 9 10 6 H 0.000000 7 C 2.671070 0.000000 8 C 4.597467 2.809596 0.000000 9 H 3.932325 4.221871 3.279464 0.000000 10 C 4.842988 2.427822 1.396395 4.503453 0.000000 11 C 4.055866 1.396175 2.423378 4.876902 1.400191 12 H 5.551646 3.898497 1.088903 3.503793 2.158740 13 H 5.911403 3.411483 2.157038 5.407745 1.088451 14 H 4.746817 2.155253 3.408359 5.956790 2.159248 15 O 3.659460 4.168010 3.508274 2.061563 4.600081 16 O 2.902754 3.579058 4.382219 4.314019 4.772367 17 S 2.456290 3.705919 4.226273 3.143231 4.937543 18 H 1.766062 3.301555 4.188147 2.439959 4.867157 19 H 4.980476 4.601908 2.685291 1.805177 4.062447 11 12 13 14 15 11 C 0.000000 12 H 3.410618 0.000000 13 H 2.159926 2.485895 0.000000 14 H 1.089528 4.307331 2.483895 0.000000 15 O 4.862157 3.821811 5.508154 5.894404 0.000000 16 O 4.419619 5.092921 5.678696 5.146126 2.665304 17 S 4.719492 4.870522 5.940895 5.617822 1.684109 18 H 4.512173 4.937177 5.944152 5.426951 2.895748 19 H 4.841006 2.460705 4.752492 5.907150 2.006519 16 17 18 19 16 O 0.000000 17 S 1.457136 0.000000 18 H 3.575458 2.453173 0.000000 19 H 4.341981 3.579273 3.898127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413035 0.8483829 0.7013713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141132501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.732350058901E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-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 -0.000320195 -0.000627941 -0.000334464 2 6 -0.000005921 -0.000665237 -0.001187731 3 6 0.000372141 -0.000792177 -0.001730903 4 6 0.000105639 -0.000346265 -0.001765677 5 1 -0.000047374 -0.000024373 -0.000020722 6 1 -0.000038004 -0.000060334 -0.000050354 7 6 -0.000559816 -0.000273035 -0.000194574 8 6 -0.000183355 -0.000537334 -0.000640878 9 1 -0.000157452 0.000088003 -0.000199934 10 6 -0.001265668 0.000174511 0.001310777 11 6 -0.001396156 0.000163637 0.001381122 12 1 0.000001905 -0.000058941 -0.000089139 13 1 -0.000143739 0.000055057 0.000244229 14 1 -0.000162246 0.000064969 0.000235859 15 8 0.002118090 0.000260034 0.001507098 16 8 -0.000243906 0.003017741 -0.000888486 17 16 0.002005214 -0.000213424 0.002679341 18 1 -0.000117781 -0.000086253 0.000002500 19 1 0.000038625 -0.000138639 -0.000258063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017741 RMS 0.000900924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008182426 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.63447 # 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 0.825103 -0.674254 1.310648 2 6 0 -0.514040 -0.395787 0.734337 3 6 0 -0.747577 0.890547 0.204008 4 6 0 0.373081 1.881756 0.255488 5 1 0 -1.297901 -2.399524 0.962029 6 1 0 0.952415 -1.721376 1.630836 7 6 0 -1.477071 -1.400854 0.568794 8 6 0 -1.943272 1.168408 -0.466770 9 1 0 0.617820 2.196334 1.288493 10 6 0 -2.885723 0.154571 -0.651570 11 6 0 -2.648088 -1.127100 -0.140692 12 1 0 -2.125827 2.163038 -0.870705 13 1 0 -3.800563 0.357281 -1.205367 14 1 0 -3.378188 -1.918970 -0.304769 15 8 0 1.570866 1.318077 -0.312640 16 8 0 1.668250 -1.204540 -1.139543 17 16 0 2.009214 -0.287863 -0.059126 18 1 0 1.056456 -0.048779 2.188201 19 1 0 0.199595 2.781108 -0.367709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484245 0.000000 3 C 2.479229 1.410831 0.000000 4 C 2.801941 2.490679 1.497003 0.000000 5 H 2.757760 2.163618 3.420822 4.649811 0.000000 6 H 1.102358 2.170573 3.427529 3.899971 2.443585 7 C 2.525530 1.401782 2.432232 3.781105 1.088153 8 C 3.770745 2.435584 1.398870 2.529034 3.897193 9 H 2.878148 2.882237 2.178416 1.107229 4.989838 10 C 4.278724 2.801519 2.417714 3.798121 3.412958 11 C 3.791374 2.419640 2.793146 4.282247 2.158255 12 H 4.638590 3.423683 2.161900 2.755353 4.986116 13 H 5.365742 3.889832 3.404620 4.677331 4.308237 14 H 4.671889 3.406342 3.882313 5.369490 2.482601 15 O 2.675931 2.894879 2.413480 1.440553 4.865713 16 O 2.644908 2.987959 3.468536 3.626127 3.826570 17 S 1.851404 2.647271 3.009615 2.735537 4.054488 18 H 1.102199 2.168085 2.841459 2.815909 3.545772 19 H 3.892000 3.437506 2.190483 1.107838 5.554246 6 7 8 9 10 6 H 0.000000 7 C 2.670781 0.000000 8 C 4.597369 2.809065 0.000000 9 H 3.946848 4.224489 3.270592 0.000000 10 C 4.843537 2.427537 1.396506 4.495270 0.000000 11 C 4.056488 1.396278 2.423314 4.873802 1.400053 12 H 5.551752 3.897996 1.088935 3.491539 2.158564 13 H 5.912331 3.411349 2.157077 5.396625 1.088446 14 H 4.747603 2.155412 3.408391 5.953343 2.159251 15 O 3.660308 4.178449 3.520699 2.059918 4.618420 16 O 2.907669 3.584690 4.373397 4.308679 4.777444 17 S 2.455148 3.713114 4.231908 3.150126 4.950469 18 H 1.766087 3.296869 4.186739 2.458131 4.862759 19 H 4.983300 4.601854 2.683747 1.805513 4.061830 11 12 13 14 15 11 C 0.000000 12 H 3.410379 0.000000 13 H 2.159889 2.485457 0.000000 14 H 1.089507 4.307143 2.484109 0.000000 15 O 4.879347 3.832875 5.529226 5.913685 0.000000 16 O 4.431081 5.080145 5.687841 5.164668 2.656473 17 S 4.733015 4.874847 5.956810 5.634265 1.683883 18 H 4.506681 4.937202 5.939009 5.420201 2.896052 19 H 4.840964 2.458171 4.751618 5.907218 2.005960 16 17 18 19 16 O 0.000000 17 S 1.457345 0.000000 18 H 3.575466 2.452629 0.000000 19 H 4.317183 3.576105 3.908343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492931 0.8455292 0.6994074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2651672794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.736900809950E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300558 -0.000560020 -0.000371949 2 6 -0.000043949 -0.000566460 -0.001050813 3 6 0.000293177 -0.000694613 -0.001563073 4 6 0.000058609 -0.000292108 -0.001588641 5 1 -0.000049004 -0.000015483 -0.000003582 6 1 -0.000036059 -0.000052859 -0.000047665 7 6 -0.000560173 -0.000195278 -0.000076610 8 6 -0.000197359 -0.000495344 -0.000620118 9 1 -0.000155635 0.000083514 -0.000196592 10 6 -0.001129658 0.000154199 0.001157172 11 6 -0.001278388 0.000168752 0.001311878 12 1 -0.000001107 -0.000056385 -0.000087054 13 1 -0.000124086 0.000047427 0.000214479 14 1 -0.000144560 0.000063361 0.000222130 15 8 0.001901901 0.000257127 0.001660283 16 8 0.000082866 0.002609253 -0.000878895 17 16 0.001741613 -0.000244292 0.002161324 18 1 -0.000099347 -0.000072985 -0.000007112 19 1 0.000041715 -0.000137806 -0.000235164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609253 RMS 0.000802991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009793530 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.90005 # 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 0.822901 -0.678379 1.307689 2 6 0 -0.514365 -0.399625 0.726874 3 6 0 -0.745521 0.885575 0.192811 4 6 0 0.372986 1.879649 0.244039 5 1 0 -1.302356 -2.400756 0.962474 6 1 0 0.949191 -1.726079 1.626628 7 6 0 -1.481174 -1.402223 0.568732 8 6 0 -1.944554 1.165140 -0.471339 9 1 0 0.604587 2.205521 1.276821 10 6 0 -2.893965 0.155431 -0.643387 11 6 0 -2.657445 -1.125754 -0.131092 12 1 0 -2.125774 2.158735 -0.878491 13 1 0 -3.813310 0.361100 -1.188555 14 1 0 -3.392477 -1.914880 -0.285968 15 8 0 1.581450 1.319299 -0.303169 16 8 0 1.669365 -1.191023 -1.144767 17 16 0 2.013895 -0.288431 -0.053465 18 1 0 1.048478 -0.054508 2.188083 19 1 0 0.201659 2.772124 -0.389853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484361 0.000000 3 C 2.479687 1.410814 0.000000 4 C 2.806649 2.493113 1.497286 0.000000 5 H 2.757258 2.163553 3.420879 4.652396 0.000000 6 H 1.102428 2.170491 3.427625 3.904463 2.442489 7 C 2.525623 1.401760 2.432390 3.783387 1.088153 8 C 3.771247 2.435086 1.398904 2.528494 3.896646 9 H 2.892316 2.888128 2.177184 1.107461 4.995302 10 C 4.279840 2.801464 2.418295 3.799134 3.412639 11 C 3.792498 2.419950 2.793887 4.284469 2.158190 12 H 4.639319 3.423309 2.161880 2.753501 4.985592 13 H 5.367141 3.889809 3.405081 4.677969 4.308093 14 H 4.673124 3.406666 3.883060 5.371971 2.482597 15 O 2.675999 2.899677 2.418451 1.440074 4.874114 16 O 2.644589 2.982956 3.454425 3.610873 3.838625 17 S 1.850207 2.648281 3.008873 2.735262 4.060981 18 H 1.102358 2.167191 2.843114 2.824280 3.540257 19 H 3.895325 3.437988 2.189912 1.108009 5.554236 6 7 8 9 10 6 H 0.000000 7 C 2.670337 0.000000 8 C 4.597213 2.808526 0.000000 9 H 3.962145 4.227010 3.261376 0.000000 10 C 4.843851 2.427241 1.396601 4.486640 0.000000 11 C 4.056820 1.396353 2.423257 4.870366 1.399937 12 H 5.551829 3.897485 1.088965 3.478855 2.158383 13 H 5.912951 3.411191 2.157111 5.384959 1.088441 14 H 4.748026 2.155552 3.408426 5.949499 2.159271 15 O 3.660353 4.188861 3.533376 2.058159 4.636774 16 O 2.912999 3.592573 4.366396 4.305155 4.784173 17 S 2.454208 3.720641 4.237547 3.158419 4.963075 18 H 1.766136 3.292078 4.185488 2.476928 4.858411 19 H 4.985862 4.601737 2.682399 1.805877 4.061311 11 12 13 14 15 11 C 0.000000 12 H 3.410153 0.000000 13 H 2.159858 2.485037 0.000000 14 H 1.089486 4.306966 2.484321 0.000000 15 O 4.896541 3.844367 5.550269 5.932972 0.000000 16 O 4.444444 5.069010 5.698310 5.184955 2.649100 17 S 4.746425 4.879155 5.972156 5.650509 1.683495 18 H 4.501112 4.937429 5.933920 5.413317 2.894432 19 H 4.840958 2.456005 4.750888 5.907335 2.005502 16 17 18 19 16 O 0.000000 17 S 1.457503 0.000000 18 H 3.575620 2.451792 0.000000 19 H 4.293086 3.572723 3.918253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570042 0.8425333 0.6973383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2030477166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000577 -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) = -0.741013546503E-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=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276636 -0.000519934 -0.000402506 2 6 -0.000071069 -0.000487375 -0.000928792 3 6 0.000232096 -0.000612471 -0.001403845 4 6 0.000024719 -0.000246111 -0.001430426 5 1 -0.000050285 -0.000007844 0.000010917 6 1 -0.000033718 -0.000048868 -0.000048895 7 6 -0.000555512 -0.000129592 0.000023082 8 6 -0.000199390 -0.000455469 -0.000593284 9 1 -0.000150691 0.000077853 -0.000194086 10 6 -0.000999743 0.000138134 0.001012215 11 6 -0.001168854 0.000175479 0.001239771 12 1 -0.000002724 -0.000053561 -0.000083745 13 1 -0.000106502 0.000041133 0.000186018 14 1 -0.000128604 0.000062484 0.000208393 15 8 0.001680386 0.000254550 0.001736674 16 8 0.000324058 0.002252183 -0.000844272 17 16 0.001522019 -0.000237470 0.001738478 18 1 -0.000083503 -0.000066360 -0.000013223 19 1 0.000043953 -0.000136760 -0.000212471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252183 RMS 0.000719249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011626702 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.16566 # 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 0.820685 -0.682667 1.304223 2 6 0 -0.514889 -0.403263 0.719611 3 6 0 -0.743724 0.880718 0.181731 4 6 0 0.372589 1.877657 0.232660 5 1 0 -1.307424 -2.401452 0.964243 6 1 0 0.945875 -1.730983 1.621772 7 6 0 -1.485667 -1.403248 0.569403 8 6 0 -1.945932 1.161850 -0.476139 9 1 0 0.590550 2.215316 1.264874 10 6 0 -2.902025 0.156272 -0.635522 11 6 0 -2.666880 -1.124212 -0.121105 12 1 0 -2.125793 2.154311 -0.886727 13 1 0 -3.825513 0.364714 -1.172563 14 1 0 -3.406801 -1.910530 -0.266561 15 8 0 1.591821 1.320595 -0.292478 16 8 0 1.671885 -1.178147 -1.150237 17 16 0 2.018426 -0.289012 -0.048417 18 1 0 1.041065 -0.060480 2.187343 19 1 0 0.203893 2.762776 -0.412434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.480229 1.410775 0.000000 4 C 2.811457 2.495462 1.497543 0.000000 5 H 2.756567 2.163496 3.420924 4.654936 0.000000 6 H 1.102487 2.170384 3.427746 3.909037 2.441153 7 C 2.525561 1.401764 2.432543 3.785610 1.088155 8 C 3.771751 2.434600 1.398975 2.527907 3.896089 9 H 2.907373 2.894177 2.175923 1.107694 5.000723 10 C 4.280771 2.801407 2.418881 3.800000 3.412323 11 C 3.793368 2.420256 2.794635 4.286577 2.158111 12 H 4.640091 3.422940 2.161888 2.751632 4.985057 13 H 5.368299 3.889773 3.405553 4.678430 4.307944 14 H 4.674040 3.406984 3.883814 5.374325 2.482592 15 O 2.675287 2.904176 2.423455 1.439658 4.882479 16 O 2.644696 2.979725 3.442126 3.597014 3.852763 17 S 1.849103 2.649643 3.008440 2.735368 4.068066 18 H 1.102536 2.166272 2.844961 2.832670 3.534336 19 H 3.898515 3.438310 2.189327 1.108170 5.554149 6 7 8 9 10 6 H 0.000000 7 C 2.669697 0.000000 8 C 4.596984 2.807976 0.000000 9 H 3.978305 4.229463 3.251870 0.000000 10 C 4.843907 2.426935 1.396677 4.477639 0.000000 11 C 4.056820 1.396398 2.423200 4.866646 1.399841 12 H 5.551867 3.896961 1.088996 3.465780 2.158194 13 H 5.913239 3.411013 2.157141 5.372843 1.088435 14 H 4.748033 2.155673 3.408458 5.945310 2.159306 15 O 3.659745 4.199177 3.546072 2.056311 4.654887 16 O 2.918348 3.602495 4.361032 4.303213 4.792312 17 S 2.453402 3.728524 4.243122 3.167842 4.975320 18 H 1.766215 3.287116 4.184540 2.496630 4.854226 19 H 4.988226 4.601562 2.681188 1.806261 4.060832 11 12 13 14 15 11 C 0.000000 12 H 3.409936 0.000000 13 H 2.159836 2.484634 0.000000 14 H 1.089466 4.306800 2.484531 0.000000 15 O 4.913551 3.856017 5.570975 5.952063 0.000000 16 O 4.459474 5.059355 5.709842 5.206757 2.643080 17 S 4.759721 4.883354 5.986876 5.666568 1.682972 18 H 4.495478 4.938036 5.929025 5.406278 2.891404 19 H 4.840959 2.454103 4.750222 5.907468 2.005147 16 17 18 19 16 O 0.000000 17 S 1.457621 0.000000 18 H 3.575830 2.450732 0.000000 19 H 4.269687 3.569096 3.928164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644257 0.8394349 0.6951914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1297352261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.744740286260E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.00D-03 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 -0.000250972 -0.000495865 -0.000422634 2 6 -0.000090267 -0.000425056 -0.000818479 3 6 0.000185458 -0.000543942 -0.001253684 4 6 0.000002716 -0.000209351 -0.001288695 5 1 -0.000051002 -0.000001483 0.000022380 6 1 -0.000031023 -0.000046812 -0.000051772 7 6 -0.000545527 -0.000076020 0.000103347 8 6 -0.000191918 -0.000418354 -0.000562323 9 1 -0.000143064 0.000071106 -0.000191587 10 6 -0.000878679 0.000125964 0.000879115 11 6 -0.001067130 0.000182693 0.001164526 12 1 -0.000003105 -0.000050690 -0.000079717 13 1 -0.000091017 0.000036087 0.000159732 14 1 -0.000114178 0.000062031 0.000194491 15 8 0.001461799 0.000248815 0.001747120 16 8 0.000494378 0.001948028 -0.000794844 17 16 0.001338187 -0.000208207 0.001399980 18 1 -0.000070095 -0.000063647 -0.000016723 19 1 0.000045438 -0.000135298 -0.000190232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948028 RMS 0.000646663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013634785 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.43130 # 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 0.818487 -0.687210 1.300280 2 6 0 -0.515589 -0.406750 0.712578 3 6 0 -0.742145 0.875946 0.170839 4 6 0 0.371937 1.875747 0.221360 5 1 0 -1.313106 -2.401644 0.967276 6 1 0 0.942513 -1.736245 1.616099 7 6 0 -1.490531 -1.403946 0.570781 8 6 0 -1.947343 1.158546 -0.481129 9 1 0 0.575933 2.225597 1.252616 10 6 0 -2.909851 0.157115 -0.628022 11 6 0 -2.676366 -1.122455 -0.110795 12 1 0 -2.125788 2.149787 -0.895347 13 1 0 -3.837105 0.368167 -1.157489 14 1 0 -3.421134 -1.905880 -0.246659 15 8 0 1.601842 1.321947 -0.280835 16 8 0 1.675642 -1.165853 -1.155870 17 16 0 2.022830 -0.289546 -0.043906 18 1 0 1.034192 -0.066954 2.186146 19 1 0 0.206275 2.753077 -0.435317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484524 0.000000 3 C 2.480860 1.410715 0.000000 4 C 2.816420 2.497757 1.497776 0.000000 5 H 2.755697 2.163448 3.420951 4.657450 0.000000 6 H 1.102542 2.170246 3.427884 3.913737 2.439579 7 C 2.525360 1.401791 2.432683 3.787779 1.088158 8 C 3.772273 2.434134 1.399081 2.527238 3.895521 9 H 2.923277 2.900399 2.174656 1.107925 5.006121 10 C 4.281558 2.801364 2.419472 3.800695 3.412011 11 C 3.794017 2.420565 2.795378 4.288554 2.158017 12 H 4.640914 3.422578 2.161918 2.749684 4.984509 13 H 5.369263 3.889745 3.406035 4.678682 4.307789 14 H 4.674672 3.407304 3.884565 5.376536 2.482579 15 O 2.674001 2.908398 2.428416 1.439292 4.890791 16 O 2.645087 2.978058 3.431442 3.584374 3.868791 17 S 1.848083 2.651334 3.008251 2.735746 4.075772 18 H 1.102726 2.165338 2.847086 2.841312 3.527922 19 H 3.901624 3.438496 2.188732 1.108322 5.554002 6 7 8 9 10 6 H 0.000000 7 C 2.668861 0.000000 8 C 4.596678 2.807411 0.000000 9 H 3.995333 4.231874 3.242127 0.000000 10 C 4.843718 2.426625 1.396733 4.468345 0.000000 11 C 4.056500 1.396420 2.423136 4.862694 1.399764 12 H 5.551853 3.896421 1.089026 3.452360 2.157998 13 H 5.913213 3.410823 2.157165 5.360369 1.088429 14 H 4.747638 2.155777 3.408481 5.940831 2.159352 15 O 3.658635 4.209337 3.558586 2.054397 4.672552 16 O 2.923464 3.614231 4.357077 4.302568 4.801625 17 S 2.452679 3.736767 4.248577 3.178116 4.987187 18 H 1.766321 3.281948 4.183988 2.517394 4.850281 19 H 4.990427 4.601329 2.680056 1.806655 4.060344 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 1.089446 4.306640 2.484740 0.000000 15 O 4.930221 3.867579 5.591097 5.970789 0.000000 16 O 4.475940 5.050961 5.722202 5.229859 2.638234 17 S 4.772908 4.887364 6.000958 5.682463 1.682342 18 H 4.489795 4.939131 5.924421 5.399085 2.887433 19 H 4.840938 2.452367 4.749553 5.907586 2.004895 16 17 18 19 16 O 0.000000 17 S 1.457710 0.000000 18 H 3.576047 2.449507 0.000000 19 H 4.246910 3.565197 3.938286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715686 0.8362670 0.6929933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473076619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748121503515E-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 -0.000225346 -0.000479593 -0.000431394 2 6 -0.000103347 -0.000375880 -0.000718393 3 6 0.000150082 -0.000486519 -0.001113334 4 6 -0.000009528 -0.000181018 -0.001161251 5 1 -0.000051001 0.000003683 0.000030836 6 1 -0.000028139 -0.000045557 -0.000054853 7 6 -0.000530008 -0.000033617 0.000164605 8 6 -0.000178166 -0.000383957 -0.000528382 9 1 -0.000133400 0.000063542 -0.000188567 10 6 -0.000767691 0.000116941 0.000759458 11 6 -0.000972072 0.000189187 0.001086652 12 1 -0.000002619 -0.000047868 -0.000075203 13 1 -0.000077484 0.000032067 0.000136108 14 1 -0.000101024 0.000061729 0.000180438 15 8 0.001252600 0.000238717 0.001704809 16 8 0.000607727 0.001693383 -0.000737737 17 16 0.001182031 -0.000169021 0.001133350 18 1 -0.000058888 -0.000062964 -0.000018416 19 1 0.000046272 -0.000133256 -0.000168725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704809 RMS 0.000582654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015781540 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.69695 # 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 0.816323 -0.692065 1.295907 2 6 0 -0.516442 -0.410136 0.705794 3 6 0 -0.740745 0.871230 0.160186 4 6 0 0.371084 1.873881 0.210135 5 1 0 -1.319378 -2.401376 0.971473 6 1 0 0.939147 -1.741959 1.609528 7 6 0 -1.495740 -1.404346 0.572817 8 6 0 -1.948734 1.155229 -0.486273 9 1 0 0.560943 2.236245 1.240011 10 6 0 -2.917414 0.157985 -0.620904 11 6 0 -2.685877 -1.120468 -0.100219 12 1 0 -2.125679 2.145174 -0.904295 13 1 0 -3.848065 0.371509 -1.143363 14 1 0 -3.435455 -1.900899 -0.226366 15 8 0 1.611414 1.323325 -0.268492 16 8 0 1.680476 -1.154044 -1.161610 17 16 0 2.027127 -0.289995 -0.039841 18 1 0 1.027816 -0.074101 2.184633 19 1 0 0.208790 2.743032 -0.458394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484581 0.000000 3 C 2.481575 1.410638 0.000000 4 C 2.821563 2.500023 1.497988 0.000000 5 H 2.754673 2.163407 3.420958 4.659949 0.000000 6 H 1.102598 2.170075 3.428029 3.918584 2.437802 7 C 2.525042 1.401842 2.432802 3.789900 1.088164 8 C 3.772824 2.433691 1.399215 2.526460 3.894940 9 H 2.939956 2.906798 2.173402 1.108151 5.011512 10 C 4.282236 2.801349 2.420064 3.801203 3.411703 11 C 3.794483 2.420884 2.796107 4.290392 2.157909 12 H 4.641788 3.422228 2.161966 2.747614 4.983950 13 H 5.370078 3.889738 3.406523 4.678707 4.307631 14 H 4.675063 3.407629 3.885304 5.378591 2.482555 15 O 2.672323 2.912369 2.433271 1.438963 4.899026 16 O 2.645671 2.977758 3.422161 3.572747 3.886515 17 S 1.847141 2.653328 3.008250 2.736298 4.084089 18 H 1.102924 2.164397 2.849534 2.850364 3.520978 19 H 3.904685 3.438571 2.188128 1.108465 5.553806 6 7 8 9 10 6 H 0.000000 7 C 2.667851 0.000000 8 C 4.596296 2.806831 0.000000 9 H 4.013189 4.234264 3.232202 0.000000 10 C 4.843313 2.426315 1.396769 4.458827 0.000000 11 C 4.055895 1.396421 2.423060 4.858557 1.399702 12 H 5.551781 3.895867 1.089056 3.438645 2.157795 13 H 5.912914 3.410625 2.157184 5.347622 1.088424 14 H 4.746885 2.155865 3.408491 5.936111 2.159405 15 O 3.657167 4.219288 3.570762 2.052436 4.689616 16 O 2.928210 3.627565 4.354306 4.302929 4.811899 17 S 2.452003 3.745359 4.253874 3.188982 4.998680 18 H 1.766453 3.276558 4.183879 2.539287 4.846621 19 H 4.992481 4.601039 2.678956 1.807049 4.059807 11 12 13 14 15 11 C 0.000000 12 H 3.409514 0.000000 13 H 2.159821 2.483879 0.000000 14 H 1.089427 4.306485 2.484948 0.000000 15 O 4.946429 3.878859 5.610460 5.989014 0.000000 16 O 4.493630 5.043597 5.735190 5.254067 2.634348 17 S 4.785994 4.891128 6.014418 5.698210 1.681636 18 H 4.484077 4.940768 5.920164 5.391743 2.882917 19 H 4.840871 2.450716 4.748829 5.907661 2.004741 16 17 18 19 16 O 0.000000 17 S 1.457777 0.000000 18 H 3.576252 2.448166 0.000000 19 H 4.224639 3.561010 3.948751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784573 0.8330561 0.6907671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9577542918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.751188667335E-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 -0.000200852 -0.000465703 -0.000429536 2 6 -0.000111604 -0.000336426 -0.000627755 3 6 0.000123086 -0.000437461 -0.000983419 4 6 -0.000014328 -0.000159426 -0.001046216 5 1 -0.000050192 0.000007785 0.000036528 6 1 -0.000025245 -0.000044346 -0.000057330 7 6 -0.000508864 -0.000000888 0.000208308 8 6 -0.000161134 -0.000351902 -0.000492090 9 1 -0.000122392 0.000055493 -0.000184814 10 6 -0.000667201 0.000109999 0.000653653 11 6 -0.000882574 0.000193987 0.001006858 12 1 -0.000001677 -0.000045119 -0.000070307 13 1 -0.000065705 0.000028817 0.000115325 14 1 -0.000088893 0.000061338 0.000166301 15 8 0.001057565 0.000224558 0.001623551 16 8 0.000676193 0.001481690 -0.000677326 17 16 0.001046837 -0.000128718 0.000925416 18 1 -0.000049589 -0.000063087 -0.000018960 19 1 0.000046569 -0.000130592 -0.000148186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623551 RMS 0.000525226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018056341 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.96263 # 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 0.814202 -0.697264 1.291159 2 6 0 -0.517430 -0.413460 0.699272 3 6 0 -0.739490 0.866543 0.149804 4 6 0 0.370079 1.872022 0.198969 5 1 0 -1.326195 -2.400697 0.976713 6 1 0 0.935801 -1.748176 1.602041 7 6 0 -1.501258 -1.404475 0.575450 8 6 0 -1.950067 1.151903 -0.491536 9 1 0 0.545752 2.247159 1.227026 10 6 0 -2.924705 0.158899 -0.614159 11 6 0 -2.695390 -1.118248 -0.089433 12 1 0 -2.125414 2.140486 -0.913517 13 1 0 -3.858400 0.374782 -1.130167 14 1 0 -3.449740 -1.895571 -0.205782 15 8 0 1.620472 1.324700 -0.255669 16 8 0 1.686241 -1.142614 -1.167417 17 16 0 2.031334 -0.290341 -0.036134 18 1 0 1.021885 -0.082020 2.182915 19 1 0 0.211432 2.732641 -0.481591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484628 0.000000 3 C 2.482366 1.410543 0.000000 4 C 2.826897 2.502279 1.498182 0.000000 5 H 2.753519 2.163374 3.420944 4.662441 0.000000 6 H 1.102656 2.169871 3.428170 3.923580 2.435867 7 C 2.524628 1.401913 2.432897 3.791975 1.088171 8 C 3.773407 2.433276 1.399373 2.525559 3.894347 9 H 2.957330 2.913379 2.172178 1.108373 5.016913 10 C 4.282836 2.801369 2.420654 3.801522 3.411399 11 C 3.794800 2.421217 2.796815 4.292085 2.157786 12 H 4.642710 3.421891 2.162029 2.745393 4.983379 13 H 5.370784 3.889763 3.407016 4.678501 4.307469 14 H 4.675252 3.407964 3.886022 5.380483 2.482517 15 O 2.670409 2.916117 2.437978 1.438659 4.907158 16 O 2.646391 2.978651 3.414082 3.561927 3.905745 17 S 1.846267 2.655594 3.008391 2.736942 4.092978 18 H 1.103126 2.163455 2.852324 2.859925 3.513498 19 H 3.907713 3.438550 2.187518 1.108601 5.553567 6 7 8 9 10 6 H 0.000000 7 C 2.666698 0.000000 8 C 4.595841 2.806236 0.000000 9 H 4.031808 4.236654 3.222135 0.000000 10 C 4.842725 2.426007 1.396786 4.449142 0.000000 11 C 4.055052 1.396405 2.422968 4.854280 1.399652 12 H 5.551645 3.895298 1.089087 3.424680 2.157584 13 H 5.912384 3.410426 2.157198 5.334671 1.088419 14 H 4.745832 2.155941 3.408485 5.931198 2.159463 15 O 3.655466 4.228990 3.582491 2.050448 4.705979 16 O 2.932536 3.642295 4.352512 4.304026 4.822951 17 S 2.451345 3.754270 4.258992 3.200224 5.009816 18 H 1.766607 3.270945 4.184226 2.562323 4.843267 19 H 4.994392 4.600693 2.677856 1.807438 4.059197 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 2.485155 0.000000 15 O 4.962086 3.889721 5.628955 6.006637 0.000000 16 O 4.512354 5.037055 5.748646 5.279203 2.631207 17 S 4.798979 4.894616 6.027294 5.713818 1.680881 18 H 4.478333 4.942965 5.916279 5.384261 2.878170 19 H 4.840739 2.449093 4.748019 5.907673 2.004677 16 17 18 19 16 O 0.000000 17 S 1.457827 0.000000 18 H 3.576445 2.446746 0.000000 19 H 4.202740 3.556528 3.959639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851224 0.8298236 0.6885317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8628512066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.753966770212E-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 -0.000178056 -0.000450849 -0.000418690 2 6 -0.000115887 -0.000303555 -0.000546108 3 6 0.000102252 -0.000394477 -0.000864118 4 6 -0.000013807 -0.000142665 -0.000942075 5 1 -0.000048561 0.000010959 0.000039804 6 1 -0.000022474 -0.000042730 -0.000058826 7 6 -0.000482549 0.000023693 0.000236313 8 6 -0.000143473 -0.000321809 -0.000453952 9 1 -0.000110678 0.000047276 -0.000180374 10 6 -0.000577041 0.000104392 0.000561263 11 6 -0.000797606 0.000196193 0.000926035 12 1 -0.000000630 -0.000042429 -0.000065075 13 1 -0.000055485 0.000026106 0.000097347 14 1 -0.000077596 0.000060667 0.000152177 15 8 0.000879800 0.000207458 0.001516360 16 8 0.000709689 0.001305015 -0.000615983 17 16 0.000927530 -0.000092595 0.000763535 18 1 -0.000041892 -0.000063254 -0.000018858 19 1 0.000046462 -0.000127393 -0.000128775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516360 RMS 0.000472953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020488062 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.22832 # 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 0.812128 -0.702814 1.286087 2 6 0 -0.518536 -0.416751 0.693010 3 6 0 -0.738354 0.861866 0.139708 4 6 0 0.368965 1.870138 0.187839 5 1 0 -1.333496 -2.399653 0.982861 6 1 0 0.932491 -1.754909 1.593661 7 6 0 -1.507045 -1.404364 0.578613 8 6 0 -1.951326 1.148570 -0.496879 9 1 0 0.530495 2.258269 1.213622 10 6 0 -2.931728 0.159871 -0.607766 11 6 0 -2.704883 -1.115795 -0.078487 12 1 0 -2.124968 2.135732 -0.922953 13 1 0 -3.868145 0.378022 -1.117844 14 1 0 -3.463960 -1.889895 -0.184998 15 8 0 1.628980 1.326045 -0.242543 16 8 0 1.692809 -1.131458 -1.173268 17 16 0 2.035464 -0.290578 -0.032705 18 1 0 1.016345 -0.090752 2.181079 19 1 0 0.214202 2.721894 -0.504871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484668 0.000000 3 C 2.483225 1.410434 0.000000 4 C 2.832424 2.504539 1.498360 0.000000 5 H 2.752256 2.163349 3.420908 4.664928 0.000000 6 H 1.102720 2.169635 3.428296 3.928723 2.433818 7 C 2.524135 1.402005 2.432966 3.794006 1.088180 8 C 3.774026 2.432890 1.399551 2.524529 3.893742 9 H 2.975329 2.920142 2.170993 1.108589 5.022345 10 C 4.283382 2.801429 2.421240 3.801654 3.411099 11 C 3.794994 2.421567 2.797497 4.293631 2.157649 12 H 4.643677 3.421568 2.162101 2.743009 4.982798 13 H 5.371410 3.889825 3.407511 4.678067 4.307306 14 H 4.675273 3.408310 3.886715 5.382208 2.482463 15 O 2.668376 2.919662 2.442509 1.438369 4.915152 16 O 2.647217 2.980578 3.407022 3.551725 3.926287 17 S 1.845454 2.658100 3.008641 2.737618 4.102373 18 H 1.103329 2.162517 2.855459 2.870052 3.505496 19 H 3.910713 3.438447 2.186904 1.108732 5.553284 6 7 8 9 10 6 H 0.000000 7 C 2.665434 0.000000 8 C 4.595318 2.805626 0.000000 9 H 4.051127 4.239066 3.211959 0.000000 10 C 4.841988 2.425705 1.396785 4.439337 0.000000 11 C 4.054014 1.396377 2.422860 4.849900 1.399614 12 H 5.551440 3.894715 1.089119 3.410491 2.157367 13 H 5.911662 3.410228 2.157205 5.321569 1.088415 14 H 4.744537 2.156005 3.408460 5.926135 2.159524 15 O 3.653632 4.238407 3.593714 2.048445 4.721590 16 O 2.936437 3.658227 4.351522 4.305632 4.834631 17 S 2.450690 3.763456 4.263930 3.211679 5.020617 18 H 1.766779 3.265114 4.185026 2.586488 4.840221 19 H 4.996153 4.600287 2.676738 1.807819 4.058501 11 12 13 14 15 11 C 0.000000 12 H 3.409084 0.000000 13 H 2.159845 2.483182 0.000000 14 H 1.089391 4.306175 2.485360 0.000000 15 O 4.977135 3.900087 5.646529 6.023589 0.000000 16 O 4.531940 5.031164 5.762448 5.305108 2.628621 17 S 4.811857 4.897828 6.039632 5.729282 1.680099 18 H 4.472570 4.945714 5.912772 5.376650 2.873427 19 H 4.840529 2.447467 4.747107 5.907605 2.004697 16 17 18 19 16 O 0.000000 17 S 1.457867 0.000000 18 H 3.576634 2.445275 0.000000 19 H 4.181072 3.551750 3.970987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915957 0.8265864 0.6863014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7641110850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.756476403467E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-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=9.05D-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 -0.000157128 -0.000433187 -0.000400769 2 6 -0.000116955 -0.000275194 -0.000473015 3 6 0.000085686 -0.000355560 -0.000755481 4 6 -0.000009663 -0.000128986 -0.000847663 5 1 -0.000046150 0.000013327 0.000041038 6 1 -0.000019902 -0.000040490 -0.000059228 7 6 -0.000451414 0.000041635 0.000250780 8 6 -0.000126724 -0.000293215 -0.000414301 9 1 -0.000098789 0.000039145 -0.000175475 10 6 -0.000496849 0.000099208 0.000481445 11 6 -0.000716682 0.000195470 0.000844883 12 1 0.000000267 -0.000039762 -0.000059556 13 1 -0.000046642 0.000023756 0.000082006 14 1 -0.000067003 0.000059573 0.000138170 15 8 0.000720811 0.000188843 0.001394495 16 8 0.000716047 0.001155457 -0.000554896 17 16 0.000820509 -0.000063147 0.000636584 18 1 -0.000035508 -0.000063023 -0.000018458 19 1 0.000046088 -0.000123849 -0.000110560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394495 RMS 0.000424858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023144002 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.49402 # 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 0.810100 -0.708710 1.280739 2 6 0 -0.519742 -0.420025 0.687001 3 6 0 -0.737317 0.857191 0.129901 4 6 0 0.367777 1.868209 0.176709 5 1 0 -1.341205 -2.398288 0.989777 6 1 0 0.929221 -1.762145 1.584434 7 6 0 -1.513052 -1.404038 0.582232 8 6 0 -1.952506 1.145237 -0.502263 9 1 0 0.515267 2.269537 1.199753 10 6 0 -2.938495 0.160909 -0.601687 11 6 0 -2.714330 -1.113122 -0.067428 12 1 0 -2.124348 2.130928 -0.932534 13 1 0 -3.877345 0.381256 -1.106311 14 1 0 -3.478080 -1.883883 -0.164102 15 8 0 1.636933 1.327338 -0.229244 16 8 0 1.700061 -1.120491 -1.179137 17 16 0 2.039525 -0.290714 -0.029484 18 1 0 1.011148 -0.100301 2.179184 19 1 0 0.217108 2.710776 -0.528238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484704 0.000000 3 C 2.484145 1.410312 0.000000 4 C 2.838141 2.506811 1.498526 0.000000 5 H 2.750899 2.163331 3.420850 4.667408 0.000000 6 H 1.102790 2.169370 3.428402 3.934003 2.431693 7 C 2.523575 1.402114 2.433008 3.795994 1.088190 8 C 3.774680 2.432531 1.399745 2.523372 3.893127 9 H 2.993900 2.927098 2.169855 1.108800 5.027840 10 C 4.283892 2.801529 2.421820 3.801606 3.410804 11 C 3.795091 2.421934 2.798151 4.295034 2.157501 12 H 4.644686 3.421259 2.162181 2.740461 4.982207 13 H 5.371981 3.889925 3.408007 4.677417 4.307140 14 H 4.675156 3.408668 3.887378 5.383769 2.482395 15 O 2.666307 2.923017 2.446852 1.438087 4.922967 16 O 2.648129 2.983396 3.400827 3.541980 3.947943 17 S 1.844693 2.660813 3.008977 2.738285 4.112189 18 H 1.103532 2.161586 2.858929 2.880774 3.496998 19 H 3.913684 3.438265 2.186287 1.108860 5.552949 6 7 8 9 10 6 H 0.000000 7 C 2.664085 0.000000 8 C 4.594728 2.805005 0.000000 9 H 4.071093 4.241529 3.201690 0.000000 10 C 4.841125 2.425409 1.396767 4.429444 0.000000 11 C 4.052820 1.396338 2.422734 4.845454 1.399584 12 H 5.551164 3.894121 1.089151 3.396090 2.157144 13 H 5.910783 3.410034 2.157208 5.308350 1.088411 14 H 4.743048 2.156061 3.408416 5.920965 2.159585 15 O 3.651738 4.247507 3.604410 2.046437 4.736434 16 O 2.939939 3.675176 4.351199 4.307568 4.846817 17 S 2.450024 3.772863 4.268699 3.223239 5.031110 18 H 1.766965 3.259075 4.186259 2.611764 4.837473 19 H 4.997750 4.599814 2.675596 1.808188 4.057714 11 12 13 14 15 11 C 0.000000 12 H 3.408862 0.000000 13 H 2.159871 2.482851 0.000000 14 H 1.089373 4.306017 2.485564 0.000000 15 O 4.991544 3.909937 5.663177 6.039830 0.000000 16 O 4.552230 5.025797 5.776505 5.331624 2.626433 17 S 4.824618 4.900785 6.051484 5.744587 1.679309 18 H 4.466795 4.948989 5.909630 5.368921 2.868847 19 H 4.840234 2.445832 4.746091 5.907445 2.004794 16 17 18 19 16 O 0.000000 17 S 1.457899 0.000000 18 H 3.576830 2.443774 0.000000 19 H 4.159498 3.546674 3.982811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979065 0.8233590 0.6840864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6627905069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.758735248582E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000138027 -0.000411922 -0.000377597 2 6 -0.000115257 -0.000249580 -0.000408060 3 6 0.000072263 -0.000319489 -0.000657111 4 6 -0.000003158 -0.000116977 -0.000762082 5 1 -0.000043049 0.000014987 0.000040591 6 1 -0.000017558 -0.000037564 -0.000058565 7 6 -0.000416402 0.000054094 0.000253729 8 6 -0.000112066 -0.000265863 -0.000373637 9 1 -0.000087118 0.000031263 -0.000170452 10 6 -0.000425907 0.000094184 0.000413019 11 6 -0.000639347 0.000191490 0.000764298 12 1 0.000000866 -0.000037080 -0.000053805 13 1 -0.000039011 0.000021645 0.000069064 14 1 -0.000057047 0.000057973 0.000124387 15 8 0.000580758 0.000170035 0.001266941 16 8 0.000701355 0.001026156 -0.000494654 17 16 0.000723308 -0.000040973 0.000535437 18 1 -0.000030189 -0.000062164 -0.000017990 19 1 0.000045585 -0.000120215 -0.000093514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266941 RMS 0.000380290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026145428 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.75973 # 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 0.808117 -0.714930 1.275158 2 6 0 -0.521033 -0.423291 0.681229 3 6 0 -0.736366 0.852515 0.120379 4 6 0 0.366546 1.866220 0.165534 5 1 0 -1.349234 -2.396644 0.997320 6 1 0 0.925992 -1.769851 1.574425 7 6 0 -1.519228 -1.403524 0.586228 8 6 0 -1.953619 1.141912 -0.507645 9 1 0 0.500129 2.280964 1.185358 10 6 0 -2.945026 0.162019 -0.595880 11 6 0 -2.723704 -1.110243 -0.056305 12 1 0 -2.123581 2.126092 -0.942183 13 1 0 -3.886059 0.384503 -1.095468 14 1 0 -3.492058 -1.877563 -0.143180 15 8 0 1.644340 1.328561 -0.215853 16 8 0 1.707890 -1.109646 -1.185005 17 16 0 2.043523 -0.290761 -0.026418 18 1 0 1.006249 -0.110638 2.177269 19 1 0 0.220167 2.699254 -0.551736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484737 0.000000 3 C 2.485121 1.410178 0.000000 4 C 2.844044 2.509103 1.498683 0.000000 5 H 2.749458 2.163319 3.420770 4.669880 0.000000 6 H 1.102866 2.169079 3.428481 3.939412 2.429521 7 C 2.522959 1.402239 2.433023 3.797940 1.088201 8 C 3.775372 2.432197 1.399953 2.522093 3.892503 9 H 3.013022 2.934265 2.168770 1.109007 5.033440 10 C 4.284379 2.801667 2.422394 3.801389 3.410512 11 C 3.795105 2.422317 2.798777 4.296300 2.157341 12 H 4.645735 3.420962 2.162268 2.737755 4.981608 13 H 5.372514 3.890062 3.408502 4.676565 4.306973 14 H 4.674922 3.409039 3.888011 5.385169 2.482313 15 O 2.664252 2.926189 2.451006 1.437808 4.930560 16 O 2.649112 2.986974 3.395364 3.532555 3.970505 17 S 1.843975 2.663696 3.009387 2.738917 4.122327 18 H 1.103735 2.160666 2.862720 2.892104 3.488037 19 H 3.916615 3.438003 2.185666 1.108985 5.552545 6 7 8 9 10 6 H 0.000000 7 C 2.662673 0.000000 8 C 4.594076 2.804371 0.000000 9 H 4.091678 4.244079 3.191328 0.000000 10 C 4.840157 2.425119 1.396734 4.419483 0.000000 11 C 4.051499 1.396290 2.422590 4.840983 1.399562 12 H 5.550818 3.893516 1.089183 3.381460 2.156915 13 H 5.909772 3.409843 2.157205 5.295034 1.088407 14 H 4.741406 2.156109 3.408352 5.915735 2.159647 15 O 3.649833 4.256264 3.614593 2.044427 4.750528 16 O 2.943075 3.692956 4.351434 4.309703 4.859406 17 S 2.449342 3.782429 4.273321 3.234847 5.041321 18 H 1.767159 3.252845 4.187895 2.638144 4.835005 19 H 4.999164 4.599265 2.674434 1.808546 4.056841 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 4.305855 2.485766 0.000000 15 O 5.005300 3.919290 5.678933 6.055336 0.000000 16 O 4.573073 5.020870 5.790749 5.358596 2.624528 17 S 4.837241 4.903525 6.062903 5.759707 1.678523 18 H 4.461010 4.952755 5.906831 5.361088 2.864523 19 H 4.839844 2.444201 4.744977 5.907181 2.004965 16 17 18 19 16 O 0.000000 17 S 1.457925 0.000000 18 H 3.577039 2.442257 0.000000 19 H 4.137882 3.541296 3.995108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040810 0.8201538 0.6818938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5599345499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760759080779E-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 -0.000120604 -0.000386982 -0.000350743 2 6 -0.000111242 -0.000225750 -0.000350710 3 6 0.000061146 -0.000285369 -0.000568514 4 6 0.000004888 -0.000105628 -0.000684611 5 1 -0.000039381 0.000016015 0.000038804 6 1 -0.000015442 -0.000034000 -0.000056940 7 6 -0.000378382 0.000062061 0.000247193 8 6 -0.000099852 -0.000239549 -0.000332456 9 1 -0.000075923 0.000023690 -0.000165699 10 6 -0.000363440 0.000089057 0.000354723 11 6 -0.000565517 0.000184328 0.000685041 12 1 0.000001110 -0.000034351 -0.000047903 13 1 -0.000032435 0.000019701 0.000058253 14 1 -0.000047710 0.000055829 0.000110942 15 8 0.000458743 0.000152123 0.001140299 16 8 0.000670394 0.000911764 -0.000435670 17 16 0.000634288 -0.000025569 0.000453093 18 1 -0.000025730 -0.000060589 -0.000017580 19 1 0.000045089 -0.000116783 -0.000077519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140299 RMS 0.000338821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029671755 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.02545 # 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 0.806178 -0.721447 1.269378 2 6 0 -0.522389 -0.426549 0.675672 3 6 0 -0.735490 0.847843 0.111130 4 6 0 0.365294 1.864167 0.154259 5 1 0 -1.357487 -2.394761 1.005340 6 1 0 0.922799 -1.777982 1.563702 7 6 0 -1.525516 -1.402845 0.590521 8 6 0 -1.954683 1.138609 -0.512977 9 1 0 0.485111 2.292588 1.170354 10 6 0 -2.951345 0.163203 -0.590294 11 6 0 -2.732976 -1.107182 -0.045162 12 1 0 -2.122713 2.121248 -0.951814 13 1 0 -3.894350 0.387777 -1.085201 14 1 0 -3.505844 -1.870973 -0.122318 15 8 0 1.651228 1.329703 -0.202411 16 8 0 1.716194 -1.098879 -1.190846 17 16 0 2.047459 -0.290736 -0.023462 18 1 0 1.001611 -0.121716 2.175359 19 1 0 0.223403 2.687282 -0.575448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484770 0.000000 3 C 2.486151 1.410033 0.000000 4 C 2.850135 2.511420 1.498833 0.000000 5 H 2.747934 2.163315 3.420668 4.672342 0.000000 6 H 1.102948 2.168764 3.428534 3.944945 2.427321 7 C 2.522289 1.402379 2.433013 3.799849 1.088213 8 C 3.776102 2.431886 1.400173 2.520700 3.891868 9 H 3.032704 2.941678 2.167743 1.109211 5.039210 10 C 4.284852 2.801839 2.422961 3.801017 3.410222 11 C 3.795051 2.422716 2.799374 4.297436 2.157171 12 H 4.646828 3.420675 2.162360 2.734897 4.981000 13 H 5.373023 3.890234 3.408998 4.675527 4.306803 14 H 4.674586 3.409421 3.888614 5.386416 2.482218 15 O 2.662234 2.929174 2.454979 1.437530 4.937880 16 O 2.650148 2.991182 3.390519 3.523334 3.993752 17 S 1.843292 2.666712 3.009864 2.739502 4.132676 18 H 1.103936 2.159759 2.866811 2.904045 3.478652 19 H 3.919495 3.437652 2.185040 1.109109 5.552051 6 7 8 9 10 6 H 0.000000 7 C 2.661213 0.000000 8 C 4.593365 2.803726 0.000000 9 H 4.112886 4.246769 3.180858 0.000000 10 C 4.839100 2.424833 1.396686 4.409466 0.000000 11 C 4.050074 1.396233 2.422430 4.836526 1.399547 12 H 5.550401 3.892900 1.089216 3.366556 2.156680 13 H 5.908648 3.409654 2.157197 5.281619 1.088404 14 H 4.739640 2.156150 3.408270 5.910496 2.159709 15 O 3.647941 4.264653 3.624301 2.042415 4.763912 16 O 2.945876 3.711380 4.352148 4.311946 4.872312 17 S 2.448643 3.792085 4.277825 3.246489 5.051277 18 H 1.767358 3.246440 4.189898 2.665647 4.832792 19 H 5.000370 4.598623 2.673265 1.808894 4.055887 11 12 13 14 15 11 C 0.000000 12 H 3.408401 0.000000 13 H 2.159947 2.482219 0.000000 14 H 1.089338 4.305688 2.485967 0.000000 15 O 5.018404 3.928203 5.693854 6.070102 0.000000 16 O 4.594319 5.016329 5.805128 5.385866 2.622830 17 S 4.849702 4.906102 6.073941 5.774608 1.677750 18 H 4.455221 4.956965 5.904343 5.353164 2.860492 19 H 4.839352 2.442602 4.743781 5.906801 2.005209 16 17 18 19 16 O 0.000000 17 S 1.457949 0.000000 18 H 3.577263 2.440734 0.000000 19 H 4.116085 3.535599 4.007870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101415 0.8169829 0.6797282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4564376939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762562463017E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000104703 -0.000358777 -0.000321473 2 6 -0.000105295 -0.000203131 -0.000300344 3 6 0.000051841 -0.000252713 -0.000489043 4 6 0.000014006 -0.000094303 -0.000614609 5 1 -0.000035294 0.000016473 0.000035993 6 1 -0.000013533 -0.000029911 -0.000054488 7 6 -0.000338388 0.000066319 0.000233119 8 6 -0.000090033 -0.000214193 -0.000291348 9 1 -0.000065339 0.000016386 -0.000161621 10 6 -0.000308591 0.000083786 0.000305246 11 6 -0.000495245 0.000174212 0.000607884 12 1 0.000001010 -0.000031551 -0.000041951 13 1 -0.000026768 0.000017884 0.000049292 14 1 -0.000039004 0.000053145 0.000097944 15 8 0.000353145 0.000135898 0.001018960 16 8 0.000627025 0.000808546 -0.000378415 17 16 0.000552407 -0.000015902 0.000384504 18 1 -0.000021971 -0.000058308 -0.000017284 19 1 0.000044729 -0.000113862 -0.000062366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018960 RMS 0.000300185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033995188 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.29117 # 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 0.804282 -0.728226 1.263432 2 6 0 -0.523791 -0.429793 0.670305 3 6 0 -0.734681 0.843182 0.102138 4 6 0 0.364042 1.862049 0.142812 5 1 0 -1.365860 -2.392683 1.013691 6 1 0 0.919638 -1.786484 1.552342 7 6 0 -1.531856 -1.402026 0.595027 8 6 0 -1.955724 1.135343 -0.518209 9 1 0 0.470218 2.304482 1.154631 10 6 0 -2.957477 0.164463 -0.584875 11 6 0 -2.742111 -1.103966 -0.034046 12 1 0 -2.121802 2.116426 -0.961331 13 1 0 -3.902281 0.391091 -1.075387 14 1 0 -3.519385 -1.864161 -0.101603 15 8 0 1.657631 1.330757 -0.188922 16 8 0 1.724867 -1.088162 -1.196634 17 16 0 2.051332 -0.290655 -0.020586 18 1 0 0.997200 -0.133471 2.173466 19 1 0 0.226850 2.674792 -0.599499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484803 0.000000 3 C 2.487235 1.409878 0.000000 4 C 2.856418 2.513769 1.498978 0.000000 5 H 2.746326 2.163315 3.420547 4.674798 0.000000 6 H 1.103035 2.168429 3.428558 3.950602 2.425103 7 C 2.521570 1.402533 2.432979 3.801725 1.088226 8 C 3.776873 2.431594 1.400405 2.519199 3.891224 9 H 3.052991 2.949387 2.166776 1.109413 5.045236 10 C 4.285319 2.802043 2.423524 3.800502 3.409934 11 C 3.794935 2.423131 2.799948 4.298454 2.156991 12 H 4.647965 3.420395 2.162456 2.731896 4.980383 13 H 5.373517 3.890436 3.409493 4.674317 4.306632 14 H 4.674160 3.409815 3.889190 5.387521 2.482113 15 O 2.660253 2.931963 2.458781 1.437252 4.944874 16 O 2.651218 2.995893 3.386189 3.514215 4.017450 17 S 1.842635 2.669822 3.010402 2.740033 4.143121 18 H 1.104134 2.158868 2.871178 2.916598 3.468886 19 H 3.922304 3.437195 2.184406 1.109233 5.551433 6 7 8 9 10 6 H 0.000000 7 C 2.659715 0.000000 8 C 4.592599 2.803069 0.000000 9 H 4.134749 4.249665 3.170249 0.000000 10 C 4.837965 2.424551 1.396625 4.399392 0.000000 11 C 4.048563 1.396170 2.422255 4.832135 1.399537 12 H 5.549920 3.892273 1.089248 3.351302 2.156440 13 H 5.907427 3.409467 2.157184 5.268092 1.088402 14 H 4.737773 2.156185 3.408170 5.905306 2.159770 15 O 3.646070 4.272646 3.633587 2.040398 4.776635 16 O 2.948376 3.730255 4.353273 4.314234 4.885454 17 S 2.447926 3.801758 4.282243 3.258188 5.061000 18 H 1.767559 3.239881 4.192226 2.694317 4.830805 19 H 5.001336 4.597867 2.672105 1.809234 4.054862 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 4.305513 2.486167 0.000000 15 O 5.030864 3.936751 5.708014 6.084129 0.000000 16 O 4.615816 5.012146 5.819595 5.413266 2.621292 17 S 4.861970 4.908573 6.084644 5.789247 1.676995 18 H 4.449429 4.961568 5.902129 5.345163 2.856748 19 H 4.838748 2.441078 4.742519 5.906292 2.005527 16 17 18 19 16 O 0.000000 17 S 1.457973 0.000000 18 H 3.577500 2.439213 0.000000 19 H 4.093953 3.529554 4.021083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161069 0.8138582 0.6775934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3531089812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.764159289054E-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 -0.000090191 -0.000328020 -0.000290792 2 6 -0.000097803 -0.000181476 -0.000256266 3 6 0.000044061 -0.000221293 -0.000418007 4 6 0.000023975 -0.000082681 -0.000551448 5 1 -0.000030950 0.000016416 0.000032457 6 1 -0.000011807 -0.000025448 -0.000051357 7 6 -0.000297510 0.000067526 0.000213401 8 6 -0.000082248 -0.000189813 -0.000250953 9 1 -0.000055403 0.000009211 -0.000158607 10 6 -0.000260501 0.000078410 0.000263290 11 6 -0.000428748 0.000161536 0.000533588 12 1 0.000000626 -0.000028675 -0.000036066 13 1 -0.000021873 0.000016179 0.000041903 14 1 -0.000030971 0.000049956 0.000085507 15 8 0.000261942 0.000121903 0.000905491 16 8 0.000574519 0.000714199 -0.000323500 17 16 0.000477049 -0.000010783 0.000326227 18 1 -0.000018787 -0.000055393 -0.000017106 19 1 0.000044620 -0.000111752 -0.000047762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905491 RMS 0.000264248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039445525 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.55689 # 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 0.802432 -0.735229 1.257352 2 6 0 -0.525216 -0.433015 0.665101 3 6 0 -0.733933 0.838547 0.093387 4 6 0 0.362809 1.859868 0.131112 5 1 0 -1.374247 -2.390454 1.022220 6 1 0 0.916504 -1.795296 1.540429 7 6 0 -1.538186 -1.401093 0.599661 8 6 0 -1.956773 1.132131 -0.523285 9 1 0 0.455445 2.316749 1.138047 10 6 0 -2.963445 0.165799 -0.579564 11 6 0 -2.751074 -1.100627 -0.023006 12 1 0 -2.120913 2.111659 -0.970629 13 1 0 -3.909915 0.394453 -1.065902 14 1 0 -3.532620 -1.857187 -0.081127 15 8 0 1.663587 1.331716 -0.175363 16 8 0 1.733806 -1.077476 -1.202343 17 16 0 2.055141 -0.290537 -0.017762 18 1 0 0.992988 -0.145827 2.171595 19 1 0 0.230554 2.661692 -0.624046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484838 0.000000 3 C 2.488373 1.409712 0.000000 4 C 2.862903 2.516157 1.499121 0.000000 5 H 2.744629 2.163320 3.420406 4.677251 0.000000 6 H 1.103127 2.168079 3.428557 3.956385 2.422869 7 C 2.520798 1.402699 2.432925 3.803576 1.088240 8 C 3.777686 2.431317 1.400648 2.517598 3.890569 9 H 3.073956 2.957462 2.165876 1.109613 5.051628 10 C 4.285783 2.802272 2.424083 3.799855 3.409646 11 C 3.794764 2.423559 2.800500 4.299366 2.156803 12 H 4.649152 3.420121 2.162558 2.728755 4.979757 13 H 5.374002 3.890663 3.409990 4.672949 4.306457 14 H 4.673649 3.410220 3.889742 5.388499 2.481999 15 O 2.658293 2.934539 2.462427 1.436975 4.951484 16 O 2.652300 3.000976 3.382276 3.505100 4.041359 17 S 1.841996 2.672984 3.011000 2.740510 4.153543 18 H 1.104331 2.157996 2.875795 2.929763 3.458789 19 H 3.925019 3.436612 2.183760 1.109359 5.550654 6 7 8 9 10 6 H 0.000000 7 C 2.658184 0.000000 8 C 4.591783 2.802401 0.000000 9 H 4.157332 4.252855 3.159453 0.000000 10 C 4.836762 2.424270 1.396551 4.389258 0.000000 11 C 4.046977 1.396098 2.422066 4.827864 1.399533 12 H 5.549380 3.891633 1.089281 3.335595 2.156192 13 H 5.906123 3.409279 2.157166 5.254425 1.088399 14 H 4.735819 2.156215 3.408053 5.900237 2.159832 15 O 3.644213 4.280218 3.642512 2.038368 4.788755 16 O 2.950602 3.749384 4.354751 4.316526 4.898750 17 S 2.447194 3.811371 4.286607 3.269994 5.070510 18 H 1.767759 3.233189 4.194836 2.724235 4.829012 19 H 5.002023 4.596969 2.670976 1.809568 4.053775 11 12 13 14 15 11 C 0.000000 12 H 3.407914 0.000000 13 H 2.160049 2.481613 0.000000 14 H 1.089301 4.305331 2.486366 0.000000 15 O 5.042692 3.945022 5.721491 6.097423 0.000000 16 O 4.637404 5.008306 5.834105 5.440618 2.619890 17 S 4.874010 4.911001 6.095056 5.803576 1.676263 18 H 4.443638 4.966507 5.900149 5.337101 2.853252 19 H 4.838017 2.439683 4.741213 5.905635 2.005926 16 17 18 19 16 O 0.000000 17 S 1.458000 0.000000 18 H 3.577742 2.437702 0.000000 19 H 4.071311 3.523117 4.034734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219923 0.8107923 0.6754930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2507337772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.765563264600E-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 -0.000076980 -0.000295606 -0.000259535 2 6 -0.000089177 -0.000160785 -0.000217753 3 6 0.000037622 -0.000191034 -0.000354746 4 6 0.000034730 -0.000070675 -0.000494464 5 1 -0.000026521 0.000015903 0.000028477 6 1 -0.000010236 -0.000020782 -0.000047700 7 6 -0.000256846 0.000066274 0.000189902 8 6 -0.000075929 -0.000166508 -0.000211966 9 1 -0.000046084 0.000001947 -0.000157013 10 6 -0.000218388 0.000072965 0.000227615 11 6 -0.000366385 0.000146849 0.000462896 12 1 0.000000045 -0.000025737 -0.000030373 13 1 -0.000017626 0.000014579 0.000035822 14 1 -0.000023672 0.000046322 0.000073744 15 8 0.000182965 0.000110476 0.000801105 16 8 0.000515820 0.000627561 -0.000271638 17 16 0.000407886 -0.000009051 0.000275985 18 1 -0.000016081 -0.000051957 -0.000017020 19 1 0.000044857 -0.000110741 -0.000033340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801105 RMS 0.000230992 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 = 0.000000061 at pt 43 Maximum DWI gradient std dev = 0.046603062 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.82262 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800628 -0.742415 1.251171 2 6 0 -0.526643 -0.436203 0.660035 3 6 0 -0.733239 0.833951 0.084864 4 6 0 0.361616 1.857628 0.119064 5 1 0 -1.382541 -2.388120 1.030777 6 1 0 0.913393 -1.804356 1.528052 7 6 0 -1.544444 -1.400073 0.604340 8 6 0 -1.957858 1.128996 -0.528148 9 1 0 0.440776 2.329517 1.120432 10 6 0 -2.969269 0.167211 -0.574308 11 6 0 -2.759824 -1.097203 -0.012093 12 1 0 -2.120112 2.106989 -0.979598 13 1 0 -3.917308 0.397873 -1.056621 14 1 0 -3.545485 -1.850118 -0.060987 15 8 0 1.669134 1.332579 -0.161691 16 8 0 1.742897 -1.066808 -1.207949 17 16 0 2.058880 -0.290399 -0.014971 18 1 0 0.988951 -0.158701 2.169750 19 1 0 0.234571 2.647865 -0.649276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484875 0.000000 3 C 2.489568 1.409538 0.000000 4 C 2.869603 2.518595 1.499264 0.000000 5 H 2.742836 2.163328 3.420247 4.679710 0.000000 6 H 1.103222 2.167717 3.428535 3.962302 2.420615 7 C 2.519973 1.402877 2.432852 3.805414 1.088255 8 C 3.778545 2.431051 1.400902 2.515900 3.889903 9 H 3.095699 2.965986 2.165048 1.109812 5.058520 10 C 4.286248 2.802523 2.424640 3.799089 3.409358 11 C 3.794540 2.424000 2.801036 4.300189 2.156607 12 H 4.650393 3.419850 2.162666 2.725475 4.979119 13 H 5.374484 3.890913 3.410491 4.671436 4.306278 14 H 4.673057 3.410636 3.890273 5.389364 2.481878 15 O 2.656328 2.936879 2.465931 1.436698 4.957651 16 O 2.653370 3.006299 3.378683 3.495887 4.065233 17 S 1.841366 2.676158 3.011654 2.740929 4.163820 18 H 1.104525 2.157144 2.880633 2.943543 3.448412 19 H 3.927610 3.435873 2.183095 1.109487 5.549665 6 7 8 9 10 6 H 0.000000 7 C 2.656624 0.000000 8 C 4.590926 2.801719 0.000000 9 H 4.180721 4.256441 3.148415 0.000000 10 C 4.835500 2.423988 1.396465 4.379055 0.000000 11 C 4.045323 1.396019 2.421864 4.823782 1.399534 12 H 5.548791 3.890981 1.089313 3.319306 2.155938 13 H 5.904746 3.409089 2.157143 5.240583 1.088397 14 H 4.733786 2.156239 3.407920 5.895369 2.159894 15 O 3.642353 4.287338 3.651138 2.036317 4.800325 16 O 2.952585 3.768562 4.356521 4.318784 4.912109 17 S 2.446452 3.820846 4.290947 3.281975 5.079818 18 H 1.767956 3.226392 4.197679 2.755502 4.827379 19 H 5.002383 4.595895 2.669903 1.809899 4.052636 11 12 13 14 15 11 C 0.000000 12 H 3.407660 0.000000 13 H 2.160107 2.481315 0.000000 14 H 1.089281 4.305140 2.486565 0.000000 15 O 5.053899 3.953109 5.734362 6.109988 0.000000 16 O 4.658915 5.004794 5.848599 5.467730 2.618617 17 S 4.885781 4.913446 6.105209 5.817538 1.675556 18 H 4.437854 4.971722 5.898358 5.328995 2.849944 19 H 4.837142 2.438482 4.739883 5.904809 2.006412 16 17 18 19 16 O 0.000000 17 S 1.458030 0.000000 18 H 3.577980 2.436206 0.000000 19 H 4.047957 3.516226 4.048804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278094 0.8077991 0.6734315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1501290817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.766788353831E-01 A.U. after 14 cycles NFock= 13 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=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 -0.000065024 -0.000262535 -0.000228442 2 6 -0.000079780 -0.000141068 -0.000184133 3 6 0.000032473 -0.000162061 -0.000298625 4 6 0.000046239 -0.000058349 -0.000442966 5 1 -0.000022177 0.000015001 0.000024321 6 1 -0.000008803 -0.000016094 -0.000043677 7 6 -0.000217608 0.000063096 0.000164386 8 6 -0.000070559 -0.000144477 -0.000175151 9 1 -0.000037301 -0.000005691 -0.000157149 10 6 -0.000181524 0.000067603 0.000197047 11 6 -0.000308565 0.000130720 0.000396640 12 1 -0.000000628 -0.000022771 -0.000025002 13 1 -0.000013924 0.000013080 0.000030802 14 1 -0.000017184 0.000042326 0.000062774 15 8 0.000114103 0.000101879 0.000706122 16 8 0.000453682 0.000548221 -0.000223638 17 16 0.000344838 -0.000009660 0.000232347 18 1 -0.000013775 -0.000048135 -0.000016983 19 1 0.000045518 -0.000111084 -0.000018674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706122 RMS 0.000200513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056150265 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.08835 # 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 0.798876 -0.749740 1.244924 2 6 0 -0.528047 -0.439344 0.655088 3 6 0 -0.732592 0.829412 0.076559 4 6 0 0.360488 1.855331 0.106569 5 1 0 -1.390636 -2.385731 1.039219 6 1 0 0.910304 -1.813597 1.515309 7 6 0 -1.550565 -1.398993 0.608980 8 6 0 -1.959005 1.125961 -0.532738 9 1 0 0.426202 2.342922 1.101586 10 6 0 -2.974963 0.168699 -0.569055 11 6 0 -2.768319 -1.093734 -0.001361 12 1 0 -2.119462 2.102459 -0.988125 13 1 0 -3.924504 0.401358 -1.047432 14 1 0 -3.557908 -1.843030 -0.041291 15 8 0 1.674304 1.333342 -0.147853 16 8 0 1.752020 -1.056147 -1.213427 17 16 0 2.062541 -0.290261 -0.012195 18 1 0 0.985068 -0.172002 2.167936 19 1 0 0.238969 2.633170 -0.675387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484916 0.000000 3 C 2.490822 1.409353 0.000000 4 C 2.876531 2.521091 1.499411 0.000000 5 H 2.740939 2.163340 3.420071 4.682187 0.000000 6 H 1.103320 2.167350 3.428499 3.968359 2.418331 7 C 2.519092 1.403066 2.432764 3.807251 1.088271 8 C 3.779450 2.430793 1.401168 2.514108 3.889226 9 H 3.118332 2.975056 2.164300 1.110010 5.066059 10 C 4.286713 2.802792 2.425198 3.798214 3.409068 11 C 3.794264 2.424452 2.801561 4.300938 2.156403 12 H 4.651693 3.419579 2.162779 2.722055 4.978470 13 H 5.374964 3.891180 3.410996 4.669787 4.306096 14 H 4.672386 3.411060 3.890790 5.390136 2.481751 15 O 2.654324 2.938959 2.469303 1.436424 4.963316 16 O 2.654404 3.011728 3.375307 3.486467 4.088826 17 S 1.840739 2.679298 3.012360 2.741287 4.173835 18 H 1.104717 2.156316 2.885661 2.957940 3.437815 19 H 3.930035 3.434942 2.182406 1.109620 5.548411 6 7 8 9 10 6 H 0.000000 7 C 2.655034 0.000000 8 C 4.590036 2.801025 0.000000 9 H 4.205018 4.260540 3.137072 0.000000 10 C 4.834187 2.423703 1.396367 4.368777 0.000000 11 C 4.043607 1.395932 2.421652 4.819965 1.399540 12 H 5.548168 3.890316 1.089345 3.302290 2.155675 13 H 5.903308 3.408894 2.157116 5.226528 1.088395 14 H 4.731679 2.156258 3.407774 5.890797 2.159956 15 O 3.640471 4.293976 3.659519 2.034234 4.811392 16 O 2.954356 3.787582 4.358514 4.320967 4.925427 17 S 2.445705 3.830101 4.295286 3.294203 5.088927 18 H 1.768147 3.219516 4.200704 2.788239 4.825872 19 H 5.002357 4.594603 2.668917 1.810230 4.051455 11 12 13 14 15 11 C 0.000000 12 H 3.407399 0.000000 13 H 2.160169 2.481016 0.000000 14 H 1.089261 4.304940 2.486763 0.000000 15 O 5.064490 3.961093 5.746694 6.121825 0.000000 16 O 4.680169 5.001593 5.863003 5.494399 2.617470 17 S 4.897233 4.915964 6.115126 5.831070 1.674879 18 H 4.432082 4.977148 5.896714 5.320869 2.846749 19 H 4.836105 2.437551 4.738556 5.903789 2.006996 16 17 18 19 16 O 0.000000 17 S 1.458068 0.000000 18 H 3.578204 2.434729 0.000000 19 H 4.023664 3.508802 4.063267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335657 0.8048939 0.6714152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0521807814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.767849174215E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-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 -0.000054303 -0.000229842 -0.000198253 2 6 -0.000070047 -0.000122574 -0.000154797 3 6 0.000028517 -0.000134464 -0.000249210 4 6 0.000058458 -0.000045853 -0.000396270 5 1 -0.000018083 0.000013794 0.000020235 6 1 -0.000007489 -0.000011564 -0.000039456 7 6 -0.000180812 0.000058549 0.000138572 8 6 -0.000065490 -0.000123933 -0.000141245 9 1 -0.000028955 -0.000014033 -0.000159257 10 6 -0.000149386 0.000062289 0.000170591 11 6 -0.000255866 0.000113933 0.000335597 12 1 -0.000001295 -0.000019826 -0.000020082 13 1 -0.000010682 0.000011678 0.000026621 14 1 -0.000011588 0.000038075 0.000052720 15 8 0.000053446 0.000096235 0.000620386 16 8 0.000390808 0.000476299 -0.000180184 17 16 0.000287937 -0.000011698 0.000194292 18 1 -0.000011809 -0.000044081 -0.000016948 19 1 0.000046641 -0.000112987 -0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620386 RMS 0.000173011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069092029 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.35408 # 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 0.797180 -0.757161 1.238653 2 6 0 -0.529406 -0.442422 0.650248 3 6 0 -0.731983 0.824949 0.068471 4 6 0 0.359454 1.852972 0.093528 5 1 0 -1.398435 -2.383336 1.047413 6 1 0 0.907238 -1.822950 1.502308 7 6 0 -1.556489 -1.397882 0.613509 8 6 0 -1.960232 1.123051 -0.536996 9 1 0 0.411722 2.357097 1.081298 10 6 0 -2.980530 0.170258 -0.563763 11 6 0 -2.776511 -1.090262 0.009132 12 1 0 -2.119015 2.098116 -0.996100 13 1 0 -3.931534 0.404910 -1.038243 14 1 0 -3.569818 -1.836003 -0.022149 15 8 0 1.679125 1.334005 -0.133794 16 8 0 1.761048 -1.045479 -1.218762 17 16 0 2.066113 -0.290141 -0.009423 18 1 0 0.981326 -0.185632 2.166157 19 1 0 0.243825 2.617450 -0.702565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484962 0.000000 3 C 2.492135 1.409160 0.000000 4 C 2.883697 2.523657 1.499564 0.000000 5 H 2.738932 2.163353 3.419880 4.684696 0.000000 6 H 1.103419 2.166982 3.428455 3.974561 2.416008 7 C 2.518151 1.403265 2.432664 3.809103 1.088289 8 C 3.780404 2.430539 1.401446 2.512228 3.888537 9 H 3.141965 2.984767 2.163645 1.110209 5.074399 10 C 4.287180 2.803072 2.425759 3.797243 3.408776 11 C 3.793936 2.424914 2.802079 4.301630 2.156191 12 H 4.653056 3.419306 2.162897 2.718491 4.977810 13 H 5.375444 3.891458 3.411506 4.668015 4.305910 14 H 4.671637 3.411494 3.891296 5.390834 2.481620 15 O 2.652247 2.940752 2.472547 1.436152 4.968425 16 O 2.655382 3.017126 3.372042 3.476720 4.111903 17 S 1.840106 2.682363 3.013110 2.741572 4.183475 18 H 1.104907 2.155512 2.890846 2.972948 3.427062 19 H 3.932243 3.433775 2.181687 1.109757 5.546828 6 7 8 9 10 6 H 0.000000 7 C 2.653412 0.000000 8 C 4.589125 2.800317 0.000000 9 H 4.230317 4.265272 3.125366 0.000000 10 C 4.832833 2.423413 1.396259 4.358425 0.000000 11 C 4.041833 1.395835 2.421430 4.816498 1.399551 12 H 5.547523 3.889638 1.089376 3.284400 2.155403 13 H 5.901820 3.408692 2.157082 5.212231 1.088393 14 H 4.729500 2.156271 3.407614 5.886624 2.160020 15 O 3.638544 4.300100 3.667696 2.032111 4.821988 16 O 2.955955 3.806239 4.360648 4.323017 4.938583 17 S 2.444959 3.839060 4.299639 3.306743 5.097830 18 H 1.768332 3.212596 4.203862 2.822559 4.824462 19 H 5.001873 4.593046 2.668054 1.810563 4.050245 11 12 13 14 15 11 C 0.000000 12 H 3.407132 0.000000 13 H 2.160234 2.480715 0.000000 14 H 1.089240 4.304730 2.486961 0.000000 15 O 5.074464 3.969043 5.758536 6.132928 0.000000 16 O 4.700975 4.998665 5.877219 5.520411 2.616450 17 S 4.908314 4.918597 6.124813 5.844105 1.674239 18 H 4.426336 4.982719 5.895177 5.312750 2.843588 19 H 4.834881 2.436983 4.737260 5.902549 2.007690 16 17 18 19 16 O 0.000000 17 S 1.458116 0.000000 18 H 3.578404 2.433276 0.000000 19 H 3.998184 3.500752 4.078081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392641 0.8020933 0.6694529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9578660741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.768761289605E-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=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044828 -0.000198582 -0.000169704 2 6 -0.000060379 -0.000105491 -0.000129296 3 6 0.000025745 -0.000108439 -0.000206152 4 6 0.000071219 -0.000033402 -0.000353735 5 1 -0.000014381 0.000012387 0.000016428 6 1 -0.000006294 -0.000007364 -0.000035209 7 6 -0.000147474 0.000053161 0.000113998 8 6 -0.000060308 -0.000105175 -0.000110999 9 1 -0.000020943 -0.000023391 -0.000163481 10 6 -0.000121562 0.000057118 0.000147435 11 6 -0.000208831 0.000097255 0.000280588 12 1 -0.000001859 -0.000016972 -0.000015730 13 1 -0.000007840 0.000010365 0.000023098 14 1 -0.000006960 0.000033697 0.000043705 15 8 -0.000000585 0.000093580 0.000543516 16 8 0.000329810 0.000412111 -0.000141903 17 16 0.000237380 -0.000014329 0.000161158 18 1 -0.000010134 -0.000039960 -0.000016874 19 1 0.000048221 -0.000116572 0.000013156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543516 RMS 0.000148776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086668591 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.61980 # 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 0.795549 -0.764632 1.232403 2 6 0 -0.530697 -0.445424 0.645512 3 6 0 -0.731401 0.820579 0.060602 4 6 0 0.358548 1.850542 0.079858 5 1 0 -1.405856 -2.380978 1.055254 6 1 0 0.904203 -1.832350 1.489159 7 6 0 -1.562162 -1.396766 0.617866 8 6 0 -1.961547 1.120288 -0.540874 9 1 0 0.397357 2.372145 1.059360 10 6 0 -2.985965 0.171884 -0.558407 11 6 0 -2.784355 -1.086831 0.019329 12 1 0 -2.118805 2.094002 -1.003430 13 1 0 -3.938408 0.408527 -1.028991 14 1 0 -3.581147 -1.829116 -0.003672 15 8 0 1.683612 1.334567 -0.119467 16 8 0 1.769849 -1.034786 -1.223939 17 16 0 2.069584 -0.290053 -0.006644 18 1 0 0.977718 -0.199490 2.164424 19 1 0 0.249221 2.600542 -0.730961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485013 0.000000 3 C 2.493508 1.408958 0.000000 4 C 2.891100 2.526297 1.499727 0.000000 5 H 2.736813 2.163369 3.419677 4.687247 0.000000 6 H 1.103517 2.166619 3.428411 3.980899 2.413636 7 C 2.517151 1.403473 2.432555 3.810982 1.088308 8 C 3.781404 2.430288 1.401735 2.510263 3.887838 9 H 3.166681 2.995204 2.163092 1.110406 5.083677 10 C 4.287646 2.803360 2.426322 3.796187 3.408482 11 C 3.793557 2.425383 2.802594 4.302285 2.155972 12 H 4.654481 3.419032 2.163022 2.714786 4.977140 13 H 5.375923 3.891745 3.412022 4.666131 4.305721 14 H 4.670811 3.411933 3.891795 5.391479 2.481485 15 O 2.650065 2.942232 2.475661 1.435882 4.972933 16 O 2.656287 3.022368 3.368780 3.466522 4.134254 17 S 1.839463 2.685313 3.013891 2.741764 4.192646 18 H 1.105095 2.154737 2.896151 2.988547 3.416222 19 H 3.934166 3.432325 2.180931 1.109900 5.544852 6 7 8 9 10 6 H 0.000000 7 C 2.651761 0.000000 8 C 4.588205 2.799598 0.000000 9 H 4.256688 4.270751 3.113250 0.000000 10 C 4.831447 2.423117 1.396140 4.348009 0.000000 11 C 4.040006 1.395730 2.421200 4.813467 1.399567 12 H 5.546874 3.888947 1.089407 3.265507 2.155121 13 H 5.900295 3.408484 2.157044 5.197678 1.088392 14 H 4.727252 2.156279 3.407443 5.882951 2.160086 15 O 3.636554 4.305681 3.675689 2.029940 4.832127 16 O 2.957423 3.824339 4.362825 4.324855 4.951439 17 S 2.444221 3.847649 4.304007 3.319639 5.106505 18 H 1.768507 3.205666 4.207104 2.858547 4.823122 19 H 5.000846 4.591177 2.667355 1.810900 4.049022 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 4.304510 2.487158 0.000000 15 O 5.083814 3.976998 5.769913 6.143288 0.000000 16 O 4.721143 4.995955 5.891125 5.545554 2.615556 17 S 4.918968 4.921372 6.134261 5.856575 1.673647 18 H 4.420633 4.988372 5.893714 5.304674 2.840383 19 H 4.833449 2.436877 4.736031 5.901062 2.008505 16 17 18 19 16 O 0.000000 17 S 1.458176 0.000000 18 H 3.578574 2.431852 0.000000 19 H 3.971265 3.491975 4.093181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449026 0.7994145 0.6675558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8682329587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.769541340269E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000036640 -0.000169755 -0.000143538 2 6 -0.000051136 -0.000090040 -0.000107310 3 6 0.000024089 -0.000084257 -0.000169244 4 6 0.000084266 -0.000021202 -0.000314980 5 1 -0.000011187 0.000010890 0.000013074 6 1 -0.000005216 -0.000003650 -0.000031123 7 6 -0.000118397 0.000047454 0.000091914 8 6 -0.000054735 -0.000088456 -0.000085003 9 1 -0.000013179 -0.000034014 -0.000169762 10 6 -0.000097781 0.000052114 0.000127018 11 6 -0.000168003 0.000081485 0.000232352 12 1 -0.000002254 -0.000014299 -0.000012026 13 1 -0.000005382 0.000009143 0.000020091 14 1 -0.000003336 0.000029362 0.000035840 15 8 -0.000049223 0.000093869 0.000475114 16 8 0.000273134 0.000355977 -0.000109300 17 16 0.000193502 -0.000016907 0.000132612 18 1 -0.000008713 -0.000035935 -0.000016723 19 1 0.000050189 -0.000121780 0.000030993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475114 RMS 0.000128160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110209152 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.88551 # 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 0.793990 -0.772110 1.226218 2 6 0 -0.531903 -0.448336 0.640888 3 6 0 -0.730835 0.816319 0.052967 4 6 0 0.357806 1.848022 0.065505 5 1 0 -1.412840 -2.378695 1.062669 6 1 0 0.901206 -1.841732 1.475971 7 6 0 -1.567542 -1.395665 0.622011 8 6 0 -1.962947 1.117690 -0.544337 9 1 0 0.383149 2.388113 1.035604 10 6 0 -2.991250 0.173567 -0.552980 11 6 0 -2.791811 -1.083477 0.029181 12 1 0 -2.118844 2.090151 -1.010050 13 1 0 -3.945118 0.412197 -1.019652 14 1 0 -3.591841 -1.822439 0.014043 15 8 0 1.687770 1.335033 -0.104844 16 8 0 1.778301 -1.024048 -1.228956 17 16 0 2.072939 -0.290010 -0.003855 18 1 0 0.974242 -0.213478 2.162746 19 1 0 0.255236 2.582297 -0.760648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485071 0.000000 3 C 2.494938 1.408750 0.000000 4 C 2.898724 2.529013 1.499903 0.000000 5 H 2.734587 2.163385 3.419465 4.689846 0.000000 6 H 1.103614 2.166269 3.428372 3.987353 2.411215 7 C 2.516093 1.403687 2.432440 3.812896 1.088328 8 C 3.782448 2.430037 1.402033 2.508224 3.887131 9 H 3.192512 3.006420 2.162654 1.110601 5.093993 10 C 4.288110 2.803652 2.426886 3.795063 3.408186 11 C 3.793128 2.425855 2.803108 4.302917 2.155748 12 H 4.655967 3.418756 2.163151 2.710949 4.976463 13 H 5.376399 3.892036 3.412542 4.664152 4.305528 14 H 4.669912 3.412377 3.892289 5.392091 2.481347 15 O 2.647757 2.943377 2.478632 1.435611 4.976811 16 O 2.657107 3.027343 3.365418 3.455751 4.155719 17 S 1.838806 2.688115 3.014687 2.741837 4.201277 18 H 1.105280 2.153992 2.901540 3.004695 3.405362 19 H 3.935725 3.430542 2.180133 1.110049 5.542418 6 7 8 9 10 6 H 0.000000 7 C 2.650083 0.000000 8 C 4.587287 2.798869 0.000000 9 H 4.284145 4.277059 3.100702 0.000000 10 C 4.830040 2.422816 1.396012 4.337554 0.000000 11 C 4.038135 1.395616 2.420965 4.810945 1.399587 12 H 5.546234 3.888248 1.089437 3.245528 2.154832 13 H 5.898745 3.408268 2.156999 5.182877 1.088390 14 H 4.724942 2.156281 3.407263 5.879871 2.160154 15 O 3.634487 4.310695 3.683494 2.027717 4.841803 16 O 2.958807 3.841725 4.364938 4.326375 4.963853 17 S 2.443498 3.855812 4.308377 3.332898 5.114924 18 H 1.768673 3.198765 4.210390 2.896224 4.821835 19 H 4.999177 4.588948 2.666870 1.811240 4.047811 11 12 13 14 15 11 C 0.000000 12 H 3.406581 0.000000 13 H 2.160372 2.480100 0.000000 14 H 1.089193 4.304282 2.487354 0.000000 15 O 5.092524 3.984961 5.780824 6.152890 0.000000 16 O 4.740503 4.993385 5.904586 5.569641 2.614782 17 S 4.929145 4.924291 6.143447 5.868423 1.673117 18 H 4.414992 4.994048 5.892302 5.296678 2.837071 19 H 4.831792 2.437348 4.734911 5.899309 2.009453 16 17 18 19 16 O 0.000000 17 S 1.458251 0.000000 18 H 3.578711 2.430463 0.000000 19 H 3.942684 3.482374 4.108473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504754 0.7968733 0.6657365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7843157788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.770206949609E-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 -0.000029747 -0.000144223 -0.000120483 2 6 -0.000042642 -0.000076412 -0.000088660 3 6 0.000023464 -0.000062232 -0.000138347 4 6 0.000097135 -0.000009520 -0.000279911 5 1 -0.000008567 0.000009421 0.000010283 6 1 -0.000004268 -0.000000529 -0.000027396 7 6 -0.000094114 0.000041886 0.000073199 8 6 -0.000048782 -0.000073986 -0.000063602 9 1 -0.000005625 -0.000045972 -0.000177772 10 6 -0.000077877 0.000047373 0.000109070 11 6 -0.000133748 0.000067341 0.000191434 12 1 -0.000002447 -0.000011896 -0.000009006 13 1 -0.000003315 0.000008019 0.000017504 14 1 -0.000000700 0.000025251 0.000029205 15 8 -0.000093091 0.000096712 0.000414823 16 8 0.000223015 0.000308297 -0.000082292 17 16 0.000156427 -0.000019044 0.000108244 18 1 -0.000007509 -0.000032167 -0.000016483 19 1 0.000052393 -0.000128321 0.000050189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414823 RMS 0.000111488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140653047 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.15122 # 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 0.792511 -0.779560 1.220136 2 6 0 -0.533014 -0.451150 0.636391 3 6 0 -0.730275 0.812179 0.045578 4 6 0 0.357266 1.845383 0.050458 5 1 0 -1.419364 -2.376506 1.069632 6 1 0 0.898261 -1.851049 1.462832 7 6 0 -1.572610 -1.394595 0.625930 8 6 0 -1.964413 1.115268 -0.547375 9 1 0 0.369167 2.404968 1.009927 10 6 0 -2.996364 0.175296 -0.547492 11 6 0 -2.798858 -1.080226 0.038653 12 1 0 -2.119116 2.086584 -1.015936 13 1 0 -3.951642 0.415907 -1.010244 14 1 0 -3.601874 -1.816022 0.030934 15 8 0 1.691587 1.335408 -0.089923 16 8 0 1.786311 -1.013241 -1.233816 17 16 0 2.076167 -0.290019 -0.001056 18 1 0 0.970902 -0.227518 2.161134 19 1 0 0.261932 2.562603 -0.791594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485136 0.000000 3 C 2.496417 1.408536 0.000000 4 C 2.906529 2.531794 1.500093 0.000000 5 H 2.732267 2.163403 3.419247 4.692492 0.000000 6 H 1.103708 2.165934 3.428341 3.993880 2.408755 7 C 2.514984 1.403907 2.432322 3.814845 1.088350 8 C 3.783530 2.429788 1.402338 2.506126 3.886422 9 H 3.219414 3.018422 2.162340 1.110791 5.105380 10 C 4.288570 2.803945 2.427450 3.793886 3.407890 11 C 3.792655 2.426329 2.803619 4.303539 2.155519 12 H 4.657507 3.418478 2.163284 2.706999 4.975783 13 H 5.376869 3.892327 3.413063 4.662100 4.305332 14 H 4.668948 3.412822 3.892780 5.392685 2.481206 15 O 2.645313 2.944176 2.481440 1.435337 4.980049 16 O 2.657841 3.031977 3.361876 3.444308 4.176208 17 S 1.838133 2.690749 3.015482 2.741754 4.209340 18 H 1.105464 2.153281 2.906984 3.021327 3.394540 19 H 3.936830 3.428380 2.179292 1.110201 5.539470 6 7 8 9 10 6 H 0.000000 7 C 2.648388 0.000000 8 C 4.586379 2.798136 0.000000 9 H 4.312626 4.284230 3.087735 0.000000 10 C 4.828621 2.422510 1.395877 4.327099 0.000000 11 C 4.036228 1.395495 2.420728 4.808984 1.399611 12 H 5.545611 3.887544 1.089466 3.224443 2.154536 13 H 5.897182 3.408046 2.156950 5.167866 1.088388 14 H 4.722581 2.156278 3.407078 5.877443 2.160223 15 O 3.632343 4.315129 3.691078 2.025444 4.850991 16 O 2.960146 3.858294 4.366884 4.327451 4.975705 17 S 2.442795 3.863518 4.312724 3.346475 5.123054 18 H 1.768828 3.191923 4.213688 2.935532 4.820593 19 H 4.996766 4.586321 2.666653 1.811580 4.046643 11 12 13 14 15 11 C 0.000000 12 H 3.406302 0.000000 13 H 2.160443 2.479787 0.000000 14 H 1.089169 4.304049 2.487548 0.000000 15 O 5.100580 3.992896 5.791244 6.161724 0.000000 16 O 4.758932 4.990865 5.917478 5.592547 2.614118 17 S 4.938813 4.927334 6.152339 5.879614 1.672666 18 H 4.409436 4.999705 5.890932 5.288797 2.833616 19 H 4.829902 2.438506 4.733954 5.897280 2.010538 16 17 18 19 16 O 0.000000 17 S 1.458342 0.000000 18 H 3.578817 2.429112 0.000000 19 H 3.912282 3.471866 4.123835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559757 0.7944810 0.6640068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069931939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.770776378850E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.000024156 -0.000122680 -0.000101045 2 6 -0.000035230 -0.000064916 -0.000073264 3 6 0.000023666 -0.000042582 -0.000113370 4 6 0.000109169 0.000001259 -0.000248754 5 1 -0.000006530 0.000008088 0.000008080 6 1 -0.000003465 0.000001966 -0.000024126 7 6 -0.000074694 0.000036855 0.000058299 8 6 -0.000042631 -0.000061841 -0.000046769 9 1 0.000001689 -0.000059049 -0.000186872 10 6 -0.000061793 0.000042970 0.000093643 11 6 -0.000106229 0.000055463 0.000158001 12 1 -0.000002449 -0.000009833 -0.000006661 13 1 -0.000001650 0.000007011 0.000015297 14 1 0.000001038 0.000021542 0.000023818 15 8 -0.000132187 0.000101473 0.000362350 16 8 0.000181077 0.000269046 -0.000060826 17 16 0.000126321 -0.000020340 0.000088063 18 1 -0.000006534 -0.000028819 -0.000016204 19 1 0.000054589 -0.000135613 0.000070339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362350 RMS 0.000098923 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177777104 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.41693 # 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 0.791115 -0.786962 1.214179 2 6 0 -0.534029 -0.453867 0.632035 3 6 0 -0.729714 0.808165 0.038447 4 6 0 0.356957 1.842588 0.034757 5 1 0 -1.425444 -2.374420 1.076161 6 1 0 0.895379 -1.860269 1.449793 7 6 0 -1.577367 -1.393560 0.629633 8 6 0 -1.965921 1.113026 -0.549998 9 1 0 0.355497 2.422584 0.982314 10 6 0 -3.001289 0.177064 -0.541967 11 6 0 -2.805494 -1.077089 0.047737 12 1 0 -2.119581 2.083305 -1.021109 13 1 0 -3.957954 0.419644 -1.000807 14 1 0 -3.611256 -1.809879 0.046989 15 8 0 1.695039 1.335700 -0.074740 16 8 0 1.793836 -1.002346 -1.238525 17 16 0 2.079266 -0.290078 0.001750 18 1 0 0.967700 -0.241559 2.159593 19 1 0 0.269351 2.541406 -0.823650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485210 0.000000 3 C 2.497938 1.408319 0.000000 4 C 2.914457 2.534621 1.500300 0.000000 5 H 2.729872 2.163421 3.419026 4.695171 0.000000 6 H 1.103799 2.165618 3.428318 4.000421 2.406278 7 C 2.513834 1.404130 2.432202 3.816823 1.088372 8 C 3.784643 2.429541 1.402646 2.503990 3.885716 9 H 3.247262 3.031159 2.162156 1.110973 5.117793 10 C 4.289024 2.804234 2.428008 3.792678 3.407594 11 C 3.792143 2.426801 2.804127 4.304158 2.155287 12 H 4.659087 3.418202 2.163417 2.702969 4.975106 13 H 5.377333 3.892615 3.413580 4.660002 4.305135 14 H 4.667929 3.413265 3.893265 5.393272 2.481064 15 O 2.642742 2.944626 2.484055 1.435057 4.982667 16 O 2.658495 3.036244 3.358111 3.432130 4.195726 17 S 1.837447 2.693213 3.016265 2.741478 4.216851 18 H 1.105647 2.152603 2.912456 3.038356 3.383793 19 H 3.937388 3.425799 2.178409 1.110354 5.535970 6 7 8 9 10 6 H 0.000000 7 C 2.646687 0.000000 8 C 4.585486 2.797405 0.000000 9 H 4.341985 4.292237 3.074395 0.000000 10 C 4.827200 2.422202 1.395735 4.316690 0.000000 11 C 4.034302 1.395368 2.420490 4.807599 1.399638 12 H 5.545008 3.886841 1.089495 3.202316 2.154238 13 H 5.895615 3.407820 2.156896 5.152707 1.088387 14 H 4.720187 2.156270 3.406889 5.875687 2.160294 15 O 3.630134 4.318986 3.698389 2.023130 4.859654 16 O 2.961471 3.874025 4.368597 4.327944 4.986926 17 S 2.442113 3.870772 4.317021 3.360271 5.130877 18 H 1.768973 3.185161 4.216980 2.976313 4.819394 19 H 4.993516 4.583269 2.666758 1.811918 4.045559 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 4.303813 2.487739 0.000000 15 O 5.107968 4.000732 5.801128 6.169785 0.000000 16 O 4.776388 4.988321 5.929726 5.614239 2.613545 17 S 4.947967 4.930467 6.160913 5.890152 1.672314 18 H 4.403980 5.005314 5.889600 5.281057 2.830020 19 H 4.827783 2.440460 4.733219 5.894981 2.011761 16 17 18 19 16 O 0.000000 17 S 1.458451 0.000000 18 H 3.578897 2.427802 0.000000 19 H 3.879995 3.460402 4.139122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614004 0.7922405 0.6623738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367812719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.771267957849E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000019811 -0.000105468 -0.000085541 2 6 -0.000029020 -0.000055487 -0.000061085 3 6 0.000024542 -0.000025730 -0.000093994 4 6 0.000119700 0.000010768 -0.000222097 5 1 -0.000005036 0.000006961 0.000006435 6 1 -0.000002819 0.000003866 -0.000021449 7 6 -0.000060071 0.000032545 0.000047045 8 6 -0.000036886 -0.000052021 -0.000034115 9 1 0.000008667 -0.000072738 -0.000196101 10 6 -0.000049329 0.000039265 0.000080882 11 6 -0.000085065 0.000046022 0.000131957 12 1 -0.000002310 -0.000008141 -0.000004912 13 1 -0.000000401 0.000006152 0.000013469 14 1 0.000002037 0.000018382 0.000019632 15 8 -0.000166132 0.000107243 0.000317453 16 8 0.000148230 0.000238048 -0.000044268 17 16 0.000102978 -0.000020825 0.000072033 18 1 -0.000005771 -0.000026009 -0.000015938 19 1 0.000056497 -0.000142832 0.000090594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317453 RMS 0.000090290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219541404 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.68263 # 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 0.789798 -0.794309 1.208347 2 6 0 -0.534957 -0.456495 0.627825 3 6 0 -0.729151 0.804270 0.031577 4 6 0 0.356897 1.839593 0.018479 5 1 0 -1.431129 -2.372430 1.082302 6 1 0 0.892568 -1.869385 1.436857 7 6 0 -1.581842 -1.392558 0.633144 8 6 0 -1.967449 1.110961 -0.552238 9 1 0 0.342232 2.440754 0.952841 10 6 0 -3.006021 0.178870 -0.536428 11 6 0 -2.811747 -1.074054 0.056451 12 1 0 -2.120195 2.080309 -1.025621 13 1 0 -3.964039 0.423405 -0.991383 14 1 0 -3.620041 -1.803992 0.062249 15 8 0 1.698092 1.335920 -0.059367 16 8 0 1.800908 -0.991356 -1.243090 17 16 0 2.082244 -0.290174 0.004565 18 1 0 0.964627 -0.255589 2.158121 19 1 0 0.277495 2.518713 -0.856570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485294 0.000000 3 C 2.499490 1.408103 0.000000 4 C 2.922435 2.537465 1.500522 0.000000 5 H 2.727430 2.163441 3.418803 4.697860 0.000000 6 H 1.103887 2.165320 3.428296 4.006900 2.403816 7 C 2.512655 1.404354 2.432081 3.818812 1.088396 8 C 3.785779 2.429301 1.402954 2.501841 3.885019 9 H 3.275856 3.044528 2.162099 1.111145 5.131112 10 C 4.289471 2.804520 2.428557 3.791456 3.407301 11 C 3.791603 2.427266 2.804626 4.304775 2.155053 12 H 4.660697 3.417929 2.163549 2.698903 4.974438 13 H 5.377789 3.892900 3.414089 4.657886 4.304938 14 H 4.666871 3.413703 3.893740 5.393854 2.480920 15 O 2.640070 2.944740 2.486450 1.434764 4.984706 16 O 2.659082 3.040175 3.354139 3.419210 4.214366 17 S 1.836752 2.695525 3.017032 2.740972 4.223872 18 H 1.105828 2.151957 2.917941 3.055682 3.373136 19 H 3.937315 3.422773 2.177489 1.110505 5.531898 6 7 8 9 10 6 H 0.000000 7 C 2.644999 0.000000 8 C 4.584610 2.796682 0.000000 9 H 4.372006 4.300994 3.060758 0.000000 10 C 4.825784 2.421895 1.395591 4.306372 0.000000 11 C 4.032371 1.395237 2.420255 4.806764 1.399667 12 H 5.544422 3.886146 1.089522 3.179274 2.153942 13 H 5.894053 3.407591 2.156839 5.137478 1.088385 14 H 4.717781 2.156259 3.406700 5.874575 2.160365 15 O 3.627883 4.322283 3.705363 2.020787 4.867754 16 O 2.962792 3.888987 4.370072 4.327729 4.997536 17 S 2.441453 3.877614 4.321253 3.374143 5.138396 18 H 1.769110 3.178483 4.220258 3.018335 4.818236 19 H 4.989341 4.579784 2.667238 1.812247 4.044605 11 12 13 14 15 11 C 0.000000 12 H 3.405749 0.000000 13 H 2.160583 2.479166 0.000000 14 H 1.089119 4.303578 2.487925 0.000000 15 O 5.114688 4.008376 5.810428 6.177084 0.000000 16 O 4.792936 4.985726 5.941341 5.634801 2.613042 17 S 4.956643 4.933657 6.169170 5.900087 1.672078 18 H 4.398626 5.010865 5.888308 5.273463 2.826327 19 H 4.825453 2.443296 4.732769 5.892435 2.013114 16 17 18 19 16 O 0.000000 17 S 1.458578 0.000000 18 H 3.578961 2.426534 0.000000 19 H 3.845877 3.447974 4.154187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667550 0.7901443 0.6608370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736676827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699404218E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=3.39D-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 -0.000016588 -0.000092596 -0.000073955 2 6 -0.000024122 -0.000048301 -0.000051927 3 6 0.000025652 -0.000011748 -0.000079925 4 6 0.000128172 0.000018618 -0.000200656 5 1 -0.000004003 0.000006059 0.000005258 6 1 -0.000002336 0.000005281 -0.000019421 7 6 -0.000049530 0.000029117 0.000038989 8 6 -0.000031810 -0.000044263 -0.000024843 9 1 0.000015166 -0.000086328 -0.000204450 10 6 -0.000040312 0.000036296 0.000071049 11 6 -0.000069725 0.000039122 0.000112606 12 1 -0.000002101 -0.000006810 -0.000003646 13 1 0.000000457 0.000005474 0.000012039 14 1 0.000002493 0.000015844 0.000016534 15 8 -0.000194396 0.000113023 0.000279930 16 8 0.000124482 0.000214783 -0.000031850 17 16 0.000085866 -0.000020623 0.000060150 18 1 -0.000005218 -0.000023826 -0.000015777 19 1 0.000057853 -0.000149120 0.000109894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279930 RMS 0.000085003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262027817 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 11.94834 # 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 0.788553 -0.801610 1.202614 2 6 0 -0.535815 -0.459053 0.623749 3 6 0 -0.728596 0.800484 0.024958 4 6 0 0.357090 1.836355 0.001724 5 1 0 -1.436491 -2.370527 1.088103 6 1 0 0.889827 -1.878410 1.423977 7 6 0 -1.586080 -1.391585 0.636492 8 6 0 -1.968984 1.109071 -0.554127 9 1 0 0.329459 2.459225 0.921649 10 6 0 -3.010573 0.180727 -0.530881 11 6 0 -2.817670 -1.071097 0.064835 12 1 0 -2.120917 2.077585 -1.029534 13 1 0 -3.969910 0.427208 -0.981989 14 1 0 -3.628312 -1.798313 0.076801 15 8 0 1.700708 1.336080 -0.043904 16 8 0 1.807632 -0.980275 -1.247511 17 16 0 2.085122 -0.290291 0.007395 18 1 0 0.961662 -0.269633 2.156703 19 1 0 0.286336 2.494585 -0.890056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485389 0.000000 3 C 2.501064 1.407888 0.000000 4 C 2.930385 2.540294 1.500761 0.000000 5 H 2.724964 2.163463 3.418582 4.700532 0.000000 6 H 1.103973 2.165039 3.428268 4.013239 2.401405 7 C 2.511463 1.404576 2.431958 3.820790 1.088419 8 C 3.786932 2.429069 1.403256 2.499707 3.884336 9 H 3.304959 3.058396 2.162165 1.111302 5.145171 10 C 4.289913 2.804803 2.429090 3.790241 3.407014 11 C 3.791043 2.427724 2.805109 4.305388 2.154821 12 H 4.662324 3.417664 2.163677 2.694848 4.973784 13 H 5.378238 3.893181 3.414585 4.655783 4.304743 14 H 4.665787 3.414134 3.894200 5.394431 2.480774 15 O 2.637338 2.944537 2.488599 1.434457 4.986220 16 O 2.659615 3.043851 3.350034 3.405593 4.232283 17 S 1.836052 2.697718 3.017799 2.740210 4.230492 18 H 1.106008 2.151340 2.923433 3.073211 3.362558 19 H 3.936546 3.419286 2.176538 1.110651 5.527256 6 7 8 9 10 6 H 0.000000 7 C 2.643340 0.000000 8 C 4.583747 2.795974 0.000000 9 H 4.402434 4.310376 3.046912 0.000000 10 C 4.824380 2.421592 1.395446 4.296186 0.000000 11 C 4.030454 1.395106 2.420023 4.806425 1.399697 12 H 5.543843 3.885465 1.089548 3.155488 2.153651 13 H 5.892502 3.407364 2.156781 5.122255 1.088383 14 H 4.715388 2.156246 3.406512 5.874041 2.160435 15 O 3.625624 4.325052 3.711941 2.018433 4.875260 16 O 2.964095 3.903322 4.371381 4.326709 5.007653 17 S 2.440810 3.884113 4.325425 3.387927 5.145650 18 H 1.769240 3.171877 4.223519 3.061324 4.817114 19 H 4.984179 4.575873 2.668140 1.812563 4.043829 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 4.303348 2.488106 0.000000 15 O 5.120749 4.015733 5.819103 6.183644 0.000000 16 O 4.808733 4.983123 5.952436 5.654421 2.612585 17 S 4.964910 4.936884 6.177143 5.909507 1.671972 18 H 4.393360 5.016356 5.887051 5.265996 2.822619 19 H 4.822941 2.447082 4.732666 5.889674 2.014586 16 17 18 19 16 O 0.000000 17 S 1.458721 0.000000 18 H 3.579015 2.425307 0.000000 19 H 3.810088 3.434616 4.168898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720556 0.7881745 0.6593867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170871015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.772087171297E-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 -0.000014317 -0.000083785 -0.000065990 2 6 -0.000020434 -0.000043117 -0.000045550 3 6 0.000026754 -0.000000705 -0.000070540 4 6 0.000134306 0.000024498 -0.000184955 5 1 -0.000003338 0.000005365 0.000004448 6 1 -0.000002007 0.000006341 -0.000018036 7 6 -0.000042482 0.000026513 0.000033422 8 6 -0.000027794 -0.000038299 -0.000018109 9 1 0.000021047 -0.000099117 -0.000211145 10 6 -0.000034323 0.000034331 0.000064178 11 6 -0.000059225 0.000034440 0.000099128 12 1 -0.000001882 -0.000005789 -0.000002741 13 1 0.000000988 0.000004991 0.000011025 14 1 0.000002588 0.000013917 0.000014368 15 8 -0.000216745 0.000117983 0.000249501 16 8 0.000109035 0.000198474 -0.000022793 17 16 0.000074193 -0.000019889 0.000052326 18 1 -0.000004864 -0.000022303 -0.000015801 19 1 0.000058498 -0.000153848 0.000127262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249501 RMS 0.000082204 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300593775 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 12.21406 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 0.625255 -0.610890 1.579964 2 6 0 -0.531323 -0.326068 0.904009 3 6 0 -0.805989 1.011809 0.374710 4 6 0 0.070809 2.040106 0.556363 5 1 0 -1.256519 -2.385563 0.957885 6 1 0 0.860271 -1.616602 1.904135 7 6 0 -1.470123 -1.393681 0.560463 8 6 0 -1.980071 1.183221 -0.479166 9 1 0 0.847661 2.051192 1.313031 10 6 0 -2.820343 0.158516 -0.748033 11 6 0 -2.556695 -1.162933 -0.211504 12 1 0 -2.154090 2.181306 -0.882392 13 1 0 -3.703043 0.286560 -1.370890 14 1 0 -3.261019 -1.957572 -0.457905 15 8 0 1.741651 1.136404 -0.436698 16 8 0 1.777477 -1.375373 -1.139822 17 16 0 2.028663 -0.271004 -0.276196 18 1 0 1.205091 0.140946 2.102408 19 1 0 -0.006869 2.972531 0.010955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369566 0.000000 3 C 2.476742 1.464757 0.000000 4 C 2.895333 2.466212 1.363513 0.000000 5 H 2.660360 2.184109 3.476378 4.637841 0.000000 6 H 1.082486 2.145288 3.467579 3.976337 2.442844 7 C 2.458201 1.462590 2.502391 3.763693 1.089679 8 C 3.774463 2.507987 1.461832 2.452077 3.914698 9 H 2.684661 2.778536 2.166869 1.084513 4.923261 10 C 4.228913 2.864206 2.458919 3.687898 3.439192 11 C 3.693090 2.459033 2.852739 4.213414 2.133718 12 H 4.645892 3.480162 2.182981 2.653324 5.004852 13 H 5.314802 3.950986 3.459195 4.585978 4.306846 14 H 4.590162 3.459459 3.941782 5.302004 2.491115 15 O 2.892457 3.017074 2.676636 2.143493 4.830956 16 O 3.051112 3.257122 3.829718 4.177949 3.824394 17 S 2.351682 2.819476 3.178764 3.141270 4.097162 18 H 1.083704 2.160878 2.790661 2.698826 3.708463 19 H 3.962611 3.457363 2.148335 1.083015 5.582784 6 7 8 9 10 6 H 0.000000 7 C 2.699238 0.000000 8 C 4.646146 2.825119 0.000000 9 H 3.715142 4.219673 3.458527 0.000000 10 C 4.871546 2.438149 1.352171 4.613509 0.000000 11 C 4.044428 1.352707 2.430756 4.923865 1.450380 12 H 5.592424 3.915377 1.090435 3.721199 2.133922 13 H 5.930569 3.396950 2.137243 5.570123 1.087891 14 H 4.762407 2.135966 3.392029 6.007300 2.180871 15 O 3.719593 4.208463 3.722259 2.167396 4.676001 16 O 3.188280 3.665816 4.593695 4.315367 4.862743 17 S 2.815958 3.768542 4.269182 3.051722 4.890806 18 H 1.801995 3.448107 4.230380 2.097598 4.932488 19 H 5.039465 4.637552 2.708390 1.809555 4.050973 11 12 13 14 15 11 C 0.000000 12 H 3.434547 0.000000 13 H 2.181587 2.495586 0.000000 14 H 1.090063 4.305322 2.462734 0.000000 15 O 4.879902 4.057987 5.589244 5.882163 0.000000 16 O 4.437561 5.307867 5.731625 5.117656 2.608580 17 S 4.671748 4.886381 5.861885 5.555021 1.445315 18 H 4.604923 4.935200 6.014548 5.559237 2.779550 19 H 4.863452 2.456555 4.773430 5.925811 2.574700 16 17 18 19 16 O 0.000000 17 S 1.424280 0.000000 18 H 3.624763 2.550634 0.000000 19 H 4.838641 3.840101 3.723023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487380 0.8073448 0.6867345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6953380789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= 0.012927 0.005897 0.008278 Rot= 0.999984 -0.005552 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553566304563E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=4.32D-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 -0.000618599 0.000088899 0.001217360 2 6 -0.000349746 0.000119446 0.000079907 3 6 -0.000465510 -0.000016416 0.000167998 4 6 -0.000876938 0.000845917 0.000973757 5 1 0.000002157 -0.000007896 -0.000010593 6 1 -0.000088898 0.000012356 0.000134855 7 6 0.000061469 -0.000031694 0.000014948 8 6 -0.000114323 0.000092565 0.000047959 9 1 -0.000147591 0.000060889 -0.000106220 10 6 -0.000067138 -0.000147179 -0.000080199 11 6 -0.000049733 -0.000014067 -0.000110549 12 1 -0.000020233 -0.000000982 -0.000009872 13 1 0.000004440 -0.000016329 -0.000018088 14 1 0.000004501 -0.000005096 -0.000013063 15 8 0.001661790 -0.000082187 -0.000840561 16 8 0.000205748 -0.000366305 -0.000120262 17 16 0.001138545 -0.000571664 -0.001536415 18 1 -0.000072584 -0.000052929 -0.000004117 19 1 -0.000207359 0.000092673 0.000213154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661790 RMS 0.000469958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002744 at pt 24 Maximum DWI gradient std dev = 0.072926289 at pt 20 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 = 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 0.613937 -0.609677 1.593907 2 6 0 -0.532331 -0.325761 0.907179 3 6 0 -0.808600 1.015313 0.377302 4 6 0 0.055002 2.048555 0.567977 5 1 0 -1.256252 -2.386388 0.956679 6 1 0 0.850376 -1.614376 1.919465 7 6 0 -1.470773 -1.394449 0.559728 8 6 0 -1.983109 1.183562 -0.479316 9 1 0 0.847687 2.052716 1.307454 10 6 0 -2.820778 0.158258 -0.749191 11 6 0 -2.556346 -1.164175 -0.212173 12 1 0 -2.157369 2.181450 -0.883041 13 1 0 -3.702780 0.284357 -1.373547 14 1 0 -3.260347 -1.958640 -0.459849 15 8 0 1.757735 1.132560 -0.444049 16 8 0 1.779415 -1.378760 -1.141012 17 16 0 2.033780 -0.272232 -0.283462 18 1 0 1.204516 0.143436 2.101601 19 1 0 -0.031707 2.986492 0.033895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366065 0.000000 3 C 2.478776 1.468187 0.000000 4 C 2.903642 2.469290 1.360056 0.000000 5 H 2.657136 2.184651 3.479604 4.641034 0.000000 6 H 1.082271 2.144092 3.470696 3.984495 2.441483 7 C 2.455893 1.464066 2.505735 3.765944 1.089740 8 C 3.776057 2.511012 1.463412 2.449272 3.915987 9 H 2.687941 2.778816 2.164410 1.084063 4.924962 10 C 4.228132 2.866151 2.460161 3.684870 3.439907 11 C 3.690540 2.460188 2.855217 4.213004 2.133136 12 H 4.648203 3.483065 2.183464 2.649094 5.006169 13 H 5.314049 3.952935 3.460642 4.582884 4.306777 14 H 4.587776 3.460799 3.944145 5.301469 2.491168 15 O 2.914949 3.032643 2.697118 2.182325 4.840367 16 O 3.070767 3.263138 3.838579 4.200087 3.825036 17 S 2.377885 2.829385 3.189594 3.166474 4.102672 18 H 1.083382 2.159497 2.790343 2.702381 3.710288 19 H 3.972773 3.461830 2.146401 1.082815 5.587386 6 7 8 9 10 6 H 0.000000 7 C 2.699071 0.000000 8 C 4.648789 2.826348 0.000000 9 H 3.717812 4.221054 3.458523 0.000000 10 C 4.872507 2.438582 1.351211 4.612634 0.000000 11 C 4.043800 1.351787 2.431427 4.923930 1.451599 12 H 5.595432 3.916638 1.090477 3.720913 2.133386 13 H 5.931301 3.396733 2.136699 5.569703 1.087956 14 H 4.762110 2.135515 3.391924 6.007518 2.181329 15 O 3.735660 4.220973 3.741358 2.177760 4.690966 16 O 3.207047 3.668308 4.599992 4.317190 4.865977 17 S 2.838077 3.775213 4.277042 3.056667 4.895810 18 H 1.802357 3.449585 4.231306 2.098415 4.932568 19 H 5.049894 4.641127 2.705903 1.807546 4.048586 11 12 13 14 15 11 C 0.000000 12 H 3.435470 0.000000 13 H 2.182050 2.495566 0.000000 14 H 1.090016 4.305346 2.462037 0.000000 15 O 4.892858 4.076877 5.603627 5.893803 0.000000 16 O 4.439326 5.314124 5.733628 5.118540 2.606329 17 S 4.676527 4.893443 5.865679 5.559034 1.440635 18 H 4.605159 4.935976 6.014820 5.560104 2.786531 19 H 4.864400 2.450980 4.770660 5.926401 2.620611 16 17 18 19 16 O 0.000000 17 S 1.422848 0.000000 18 H 3.627966 2.559099 0.000000 19 H 4.869907 3.871206 3.726476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396017 0.8037254 0.6844244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3028879450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000391 0.000183 0.000272 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585289897765E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.001197628 0.000187138 0.001785895 2 6 -0.000347450 0.000139942 0.000271952 3 6 -0.000533300 0.000216260 0.000316320 4 6 -0.001668439 0.001154928 0.001451040 5 1 0.000003611 -0.000009008 -0.000014421 6 1 -0.000126279 0.000025305 0.000192090 7 6 -0.000000832 -0.000062230 -0.000034109 8 6 -0.000306370 0.000087228 0.000048635 9 1 -0.000111895 0.000059286 -0.000097630 10 6 -0.000084030 -0.000131689 -0.000138623 11 6 -0.000010548 -0.000095434 -0.000142127 12 1 -0.000035851 0.000000227 -0.000007951 13 1 0.000005689 -0.000024925 -0.000028903 14 1 0.000008891 -0.000011006 -0.000022837 15 8 0.002654069 -0.000390652 -0.001231587 16 8 0.000330247 -0.000594108 -0.000202183 17 16 0.001772630 -0.000644121 -0.002448841 18 1 -0.000063528 -0.000022750 0.000004446 19 1 -0.000288988 0.000115609 0.000298833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654069 RMS 0.000734527 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039704115 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 0.602766 -0.608009 1.607732 2 6 0 -0.533761 -0.325167 0.910320 3 6 0 -0.811660 1.018645 0.380077 4 6 0 0.039693 2.056685 0.579466 5 1 0 -1.255852 -2.387062 0.955420 6 1 0 0.839719 -1.611607 1.935652 7 6 0 -1.471412 -1.395052 0.559066 8 6 0 -1.986362 1.183929 -0.479149 9 1 0 0.846566 2.054964 1.302920 10 6 0 -2.821319 0.157820 -0.750396 11 6 0 -2.556010 -1.165417 -0.213054 12 1 0 -2.161011 2.181600 -0.883338 13 1 0 -3.702447 0.282031 -1.376466 14 1 0 -3.259386 -1.959925 -0.462166 15 8 0 1.773944 1.129173 -0.451175 16 8 0 1.781428 -1.382448 -1.142314 17 16 0 2.039106 -0.273667 -0.290900 18 1 0 1.202911 0.146121 2.101888 19 1 0 -0.056969 3.000165 0.057357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363113 0.000000 3 C 2.480674 1.471128 0.000000 4 C 2.911181 2.472151 1.357234 0.000000 5 H 2.654243 2.185146 3.482408 4.643992 0.000000 6 H 1.082076 2.143054 3.473484 3.991948 2.440001 7 C 2.453845 1.465341 2.508634 3.768069 1.089792 8 C 3.777526 2.513572 1.464757 2.446890 3.917092 9 H 2.691426 2.779292 2.162246 1.083712 4.926715 10 C 4.227484 2.867782 2.461243 3.682338 3.440482 11 C 3.688338 2.461195 2.857392 4.212802 2.132641 12 H 4.650357 3.485546 2.183903 2.645468 5.007297 13 H 5.313424 3.954573 3.461892 4.580249 4.306690 14 H 4.585671 3.461962 3.946215 5.301138 2.491213 15 O 2.937440 3.048651 2.718188 2.220389 4.849957 16 O 3.090591 3.269747 3.847990 4.222061 3.825546 17 S 2.404093 2.839934 3.201117 3.191509 4.108102 18 H 1.083086 2.158235 2.790059 2.705753 3.711728 19 H 3.982190 3.465936 2.144791 1.082634 5.591606 6 7 8 9 10 6 H 0.000000 7 C 2.698743 0.000000 8 C 4.651131 2.827403 0.000000 9 H 3.720772 4.222435 3.458317 0.000000 10 C 4.873287 2.438924 1.350418 4.611794 0.000000 11 C 4.043142 1.351020 2.432022 4.924079 1.452611 12 H 5.598170 3.917718 1.090513 3.720387 2.132924 13 H 5.931885 3.396529 2.136246 5.569194 1.088016 14 H 4.761672 2.135145 3.391857 6.007803 2.181701 15 O 3.752545 4.233750 3.760809 2.189514 4.706326 16 O 3.226950 3.670942 4.606769 4.320757 4.869425 17 S 2.861144 3.782021 4.285373 3.063485 4.901127 18 H 1.802541 3.450728 4.232052 2.099765 4.932554 19 H 5.059692 4.644383 2.703537 1.805881 4.046359 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 4.305350 2.461425 0.000000 15 O 4.906154 4.096125 5.618245 5.905680 0.000000 16 O 4.441170 5.320933 5.735695 5.119168 2.604989 17 S 4.681492 4.901052 5.869641 5.562986 1.436649 18 H 4.605277 4.936671 6.014978 5.560746 2.794745 19 H 4.865224 2.445803 4.767978 5.926877 2.666732 16 17 18 19 16 O 0.000000 17 S 1.421512 0.000000 18 H 3.632637 2.569217 0.000000 19 H 4.901654 3.902921 3.730010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304745 0.8000028 0.6820345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9031265429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.627893168860E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-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=6.89D-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 -0.001493723 0.000303343 0.002087258 2 6 -0.000400388 0.000183067 0.000373568 3 6 -0.000631862 0.000321354 0.000415766 4 6 -0.002031710 0.001286309 0.001705937 5 1 0.000005981 -0.000007860 -0.000017159 6 1 -0.000153204 0.000040131 0.000229996 7 6 -0.000033501 -0.000057405 -0.000051102 8 6 -0.000443099 0.000089999 0.000093078 9 1 -0.000110348 0.000065002 -0.000081725 10 6 -0.000109786 -0.000149324 -0.000178029 11 6 0.000008357 -0.000141249 -0.000188059 12 1 -0.000049116 0.000000974 -0.000002195 13 1 0.000006982 -0.000031096 -0.000037587 14 1 0.000014671 -0.000016812 -0.000032528 15 8 0.003222901 -0.000469652 -0.001407736 16 8 0.000411300 -0.000772738 -0.000267424 17 16 0.002190497 -0.000767069 -0.003007771 18 1 -0.000070886 -0.000003373 0.000018923 19 1 -0.000333065 0.000126401 0.000346788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222901 RMS 0.000887968 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022559032 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.79700 # 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 0.591744 -0.605771 1.621381 2 6 0 -0.535634 -0.324265 0.913474 3 6 0 -0.815209 1.021842 0.383049 4 6 0 0.024911 2.064415 0.590818 5 1 0 -1.255315 -2.387557 0.954135 6 1 0 0.828489 -1.608158 1.952537 7 6 0 -1.472056 -1.395478 0.558475 8 6 0 -1.989924 1.184329 -0.478611 9 1 0 0.844231 2.057766 1.299642 10 6 0 -2.821995 0.157196 -0.751657 11 6 0 -2.555660 -1.166691 -0.214189 12 1 0 -2.165183 2.181797 -0.883113 13 1 0 -3.702091 0.279560 -1.379634 14 1 0 -3.258064 -1.961480 -0.464951 15 8 0 1.790329 1.126203 -0.458005 16 8 0 1.783528 -1.386447 -1.143739 17 16 0 2.044645 -0.275312 -0.298529 18 1 0 1.200256 0.149226 2.103186 19 1 0 -0.082131 3.013295 0.080986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360647 0.000000 3 C 2.482359 1.473606 0.000000 4 C 2.917749 2.474694 1.354965 0.000000 5 H 2.651717 2.185582 3.484800 4.646615 0.000000 6 H 1.081892 2.142163 3.475907 3.998476 2.438546 7 C 2.452076 1.466427 2.511106 3.769989 1.089837 8 C 3.778815 2.515694 1.465884 2.444952 3.918007 9 H 2.694753 2.779788 2.160329 1.083402 4.928322 10 C 4.226943 2.869131 2.462186 3.680299 3.440927 11 C 3.686476 2.462075 2.859290 4.212770 2.132227 12 H 4.652276 3.487621 2.184283 2.642492 5.008227 13 H 5.312902 3.955932 3.462964 4.578093 4.306588 14 H 4.583857 3.462969 3.948019 5.300982 2.491254 15 O 2.959761 3.065113 2.739907 2.257648 4.859691 16 O 3.110578 3.277022 3.858026 4.243804 3.825946 17 S 2.430263 2.851173 3.213396 3.216300 4.113451 18 H 1.082794 2.157063 2.789700 2.708624 3.712871 19 H 3.990560 3.469583 2.143486 1.082478 5.595351 6 7 8 9 10 6 H 0.000000 7 C 2.698360 0.000000 8 C 4.653162 2.828275 0.000000 9 H 3.723642 4.223672 3.457963 0.000000 10 C 4.873927 2.439176 1.349777 4.610987 0.000000 11 C 4.042531 1.350390 2.432544 4.924232 1.453438 12 H 5.600601 3.918609 1.090541 3.719727 2.132532 13 H 5.932368 3.396333 2.135875 5.568624 1.088070 14 H 4.761197 2.134850 3.391825 6.008073 2.182004 15 O 3.769957 4.246794 3.780756 2.202779 4.722154 16 O 3.247796 3.673751 4.614134 4.326082 4.873131 17 S 2.884928 3.788986 4.294267 3.072197 4.906788 18 H 1.802582 3.451592 4.232536 2.101181 4.932412 19 H 5.068506 4.647275 2.701470 1.804523 4.044435 11 12 13 14 15 11 C 0.000000 12 H 3.436903 0.000000 13 H 2.182706 2.495421 0.000000 14 H 1.089928 4.305345 2.460907 0.000000 15 O 4.919800 4.115953 5.633195 5.917779 0.000000 16 O 4.443075 5.328472 5.737878 5.119479 2.604551 17 S 4.686627 4.909355 5.873810 5.566828 1.433301 18 H 4.605298 4.937155 6.014983 5.561207 2.803991 19 H 4.865980 2.441307 4.765588 5.927308 2.712515 16 17 18 19 16 O 0.000000 17 S 1.420276 0.000000 18 H 3.638821 2.580980 0.000000 19 H 4.933393 3.934735 3.733189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214141 0.7961712 0.6795615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4972728612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.676002259644E-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 -0.001622938 0.000414871 0.002183841 2 6 -0.000451555 0.000226197 0.000434709 3 6 -0.000711406 0.000375631 0.000483076 4 6 -0.002163537 0.001291036 0.001794993 5 1 0.000008205 -0.000005451 -0.000018166 6 1 -0.000167105 0.000053558 0.000247764 7 6 -0.000054315 -0.000038165 -0.000054956 8 6 -0.000546548 0.000091391 0.000148488 9 1 -0.000110104 0.000068478 -0.000058602 10 6 -0.000133510 -0.000166635 -0.000200852 11 6 0.000025971 -0.000170736 -0.000232720 12 1 -0.000060208 0.000002023 0.000005903 13 1 0.000007461 -0.000034836 -0.000042983 14 1 0.000020910 -0.000021737 -0.000041146 15 8 0.003500715 -0.000481311 -0.001437847 16 8 0.000459447 -0.000884609 -0.000313685 17 16 0.002422269 -0.000856049 -0.003294022 18 1 -0.000078503 0.000013725 0.000033553 19 1 -0.000345251 0.000122620 0.000362652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500715 RMS 0.000959425 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015860823 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # 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 0.580876 -0.602954 1.634778 2 6 0 -0.537930 -0.323061 0.916691 3 6 0 -0.819244 1.024951 0.386234 4 6 0 0.010601 2.071734 0.602001 5 1 0 -1.254649 -2.387868 0.952856 6 1 0 0.816919 -1.604027 1.969821 7 6 0 -1.472709 -1.395733 0.557955 8 6 0 -1.993839 1.184772 -0.477699 9 1 0 0.840802 2.060960 1.297582 10 6 0 -2.822812 0.156410 -0.752966 11 6 0 -2.555260 -1.168014 -0.215591 12 1 0 -2.169956 2.182076 -0.882289 13 1 0 -3.701751 0.276951 -1.382997 14 1 0 -3.256338 -1.963315 -0.468249 15 8 0 1.806915 1.123528 -0.464524 16 8 0 1.785722 -1.390694 -1.145291 17 16 0 2.050376 -0.277146 -0.306310 18 1 0 1.196663 0.152834 2.105340 19 1 0 -0.106826 3.025708 0.104406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358571 0.000000 3 C 2.483803 1.475690 0.000000 4 C 2.923320 2.476885 1.353127 0.000000 5 H 2.649545 2.185960 3.486829 4.648872 0.000000 6 H 1.081720 2.141394 3.477975 4.004036 2.437215 7 C 2.450563 1.467355 2.513209 3.771668 1.089875 8 C 3.779905 2.517450 1.466831 2.443406 3.918756 9 H 2.697721 2.780204 2.158616 1.083135 4.929687 10 C 4.226470 2.870251 2.463011 3.678673 3.441266 11 C 3.684903 2.462850 2.860951 4.212846 2.131877 12 H 4.653934 3.489349 2.184607 2.640099 5.008985 13 H 5.312448 3.957063 3.463889 4.576355 4.306481 14 H 4.582305 3.463847 3.949595 5.300939 2.491293 15 O 2.981774 3.081991 2.762285 2.294192 4.869501 16 O 3.130651 3.284961 3.868690 4.265267 3.826282 17 S 2.456299 2.863070 3.226422 3.240826 4.118718 18 H 1.082514 2.155962 2.789229 2.710894 3.713801 19 H 3.997770 3.472739 2.142427 1.082338 5.598586 6 7 8 9 10 6 H 0.000000 7 C 2.697989 0.000000 8 C 4.654902 2.828986 0.000000 9 H 3.726205 4.224702 3.457530 0.000000 10 C 4.874459 2.439353 1.349258 4.610220 0.000000 11 C 4.041995 1.349869 2.433002 4.924347 1.454117 12 H 5.602725 3.919334 1.090562 3.719028 2.132198 13 H 5.932778 3.396145 2.135573 5.568032 1.088119 14 H 4.760745 2.134614 3.391821 6.008286 2.182257 15 O 3.787570 4.260055 3.801270 2.217469 4.738448 16 O 3.269253 3.676744 4.622097 4.332946 4.877093 17 S 2.909090 3.796093 4.303748 3.082577 4.912783 18 H 1.802535 3.452246 4.232763 2.102392 4.932150 19 H 5.076173 4.649783 2.699760 1.803443 4.042838 11 12 13 14 15 11 C 0.000000 12 H 3.437448 0.000000 13 H 2.182935 2.495317 0.000000 14 H 1.089886 4.305336 2.460477 0.000000 15 O 4.933731 4.136491 5.648512 5.930021 0.000000 16 O 4.445003 5.336782 5.740201 5.119438 2.604843 17 S 4.691882 4.918407 5.878201 5.570512 1.430452 18 H 4.605245 4.937395 6.014845 5.561534 2.814046 19 H 4.866675 2.437578 4.763562 5.927707 2.757603 16 17 18 19 16 O 0.000000 17 S 1.419127 0.000000 18 H 3.646378 2.594179 0.000000 19 H 4.964684 3.966239 3.735803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124880 0.7922415 0.6770124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0878500071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.726004412121E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.001640118 0.000510285 0.002146766 2 6 -0.000495639 0.000264192 0.000469411 3 6 -0.000771829 0.000397542 0.000525369 4 6 -0.002151273 0.001223308 0.001776347 5 1 0.000010017 -0.000002611 -0.000017865 6 1 -0.000170081 0.000064450 0.000249723 7 6 -0.000066523 -0.000014036 -0.000050911 8 6 -0.000623513 0.000092925 0.000204383 9 1 -0.000110599 0.000069241 -0.000034768 10 6 -0.000154195 -0.000179813 -0.000210430 11 6 0.000044151 -0.000188851 -0.000272815 12 1 -0.000069442 0.000003340 0.000014968 13 1 0.000007082 -0.000036717 -0.000045409 14 1 0.000027103 -0.000025603 -0.000048528 15 8 0.003583354 -0.000465096 -0.001380480 16 8 0.000483341 -0.000937915 -0.000345774 17 16 0.002518300 -0.000914035 -0.003380535 18 1 -0.000084667 0.000028072 0.000045478 19 1 -0.000335468 0.000111323 0.000355069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583354 RMS 0.000975590 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= -0.0002765561 Current lowest Hessian eigenvalue = 0.0000117350 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012436654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.32839 # 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 0.570176 -0.599562 1.647858 2 6 0 -0.540635 -0.321565 0.920013 3 6 0 -0.823771 1.028016 0.389642 4 6 0 -0.003285 2.078649 0.612978 5 1 0 -1.253863 -2.387997 0.951609 6 1 0 0.805230 -1.599237 1.987221 7 6 0 -1.473373 -1.395829 0.557504 8 6 0 -1.998147 1.185270 -0.476408 9 1 0 0.836377 2.064426 1.296683 10 6 0 -2.823780 0.155483 -0.754312 11 6 0 -2.554776 -1.169399 -0.217271 12 1 0 -2.175404 2.182468 -0.880801 13 1 0 -3.701473 0.274210 -1.386496 14 1 0 -3.254168 -1.965436 -0.472103 15 8 0 1.823723 1.121047 -0.470728 16 8 0 1.788007 -1.395127 -1.146985 17 16 0 2.056286 -0.279162 -0.314201 18 1 0 1.192234 0.157001 2.108210 19 1 0 -0.130772 3.037305 0.127281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356813 0.000000 3 C 2.484996 1.477440 0.000000 4 C 2.927908 2.478718 1.351630 0.000000 5 H 2.647712 2.186283 3.488542 4.650757 0.000000 6 H 1.081558 2.140732 3.479707 4.008626 2.436082 7 C 2.449287 1.468147 2.514992 3.773093 1.089908 8 C 3.780794 2.518905 1.467627 2.442203 3.919365 9 H 2.700188 2.780467 2.157072 1.082908 4.930745 10 C 4.226044 2.871182 2.463733 3.677395 3.441525 11 C 3.683578 2.463534 2.862403 4.212983 2.131581 12 H 4.655321 3.490785 2.184879 2.638229 5.009602 13 H 5.312040 3.958008 3.464688 4.574985 4.306376 14 H 4.580988 3.464615 3.950973 5.300968 2.491332 15 O 3.003378 3.099271 2.785339 2.330102 4.879341 16 O 3.150744 3.293569 3.879978 4.286411 3.826599 17 S 2.482107 2.875602 3.240191 3.265083 4.123899 18 H 1.082251 2.154918 2.788623 2.712511 3.714583 19 H 4.003783 3.475402 2.141570 1.082209 5.601316 6 7 8 9 10 6 H 0.000000 7 C 2.697684 0.000000 8 C 4.656379 2.829564 0.000000 9 H 3.728302 4.225482 3.457064 0.000000 10 C 4.874911 2.439473 1.348837 4.609489 0.000000 11 C 4.041557 1.349437 2.433403 4.924388 1.454678 12 H 5.604554 3.919920 1.090577 3.718360 2.131914 13 H 5.933139 3.395967 2.135325 5.567442 1.088163 14 H 4.760366 2.134426 3.391836 6.008406 2.182470 15 O 3.805100 4.273496 3.822413 2.233507 4.755209 16 O 3.291012 3.679930 4.630668 4.341155 4.881308 17 S 2.933305 3.803328 4.313849 3.094435 4.919111 18 H 1.802438 3.452742 4.232743 2.103207 4.931774 19 H 5.082617 4.651918 2.698437 1.802602 4.041582 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 4.305330 2.460124 0.000000 15 O 4.947892 4.157859 5.664235 5.942336 0.000000 16 O 4.446919 5.345903 5.742687 5.119008 2.605712 17 S 4.697213 4.928272 5.882842 5.573991 1.427996 18 H 4.605136 4.937377 6.014572 5.561766 2.824727 19 H 4.867326 2.434645 4.761945 5.928092 2.801733 16 17 18 19 16 O 0.000000 17 S 1.418056 0.000000 18 H 3.655181 2.608621 0.000000 19 H 4.995190 3.997135 3.737723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037463 0.7882226 0.6743909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6766697001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.775551164799E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-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 -0.001585929 0.000583278 0.002026612 2 6 -0.000528992 0.000293906 0.000486671 3 6 -0.000812837 0.000400333 0.000548237 4 6 -0.002055695 0.001119000 0.001688933 5 1 0.000011360 0.000000177 -0.000016713 6 1 -0.000164662 0.000072162 0.000240037 7 6 -0.000072741 0.000009483 -0.000042897 8 6 -0.000679110 0.000094677 0.000254568 9 1 -0.000109987 0.000067583 -0.000013082 10 6 -0.000171190 -0.000187014 -0.000209407 11 6 0.000063140 -0.000198919 -0.000305969 12 1 -0.000076927 0.000004751 0.000023969 13 1 0.000005964 -0.000037189 -0.000045351 14 1 0.000032900 -0.000028329 -0.000054547 15 8 0.003537550 -0.000442390 -0.001275409 16 8 0.000489088 -0.000943111 -0.000368118 17 16 0.002518640 -0.000945298 -0.003323059 18 1 -0.000088395 0.000039670 0.000053873 19 1 -0.000312177 0.000097229 0.000331651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537550 RMS 0.000955474 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010543608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.59409 # 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 0.559662 -0.595619 1.660562 2 6 0 -0.543741 -0.319786 0.923472 3 6 0 -0.828790 1.031069 0.393280 4 6 0 -0.016793 2.085183 0.623699 5 1 0 -1.252960 -2.387950 0.950409 6 1 0 0.793626 -1.593831 2.004470 7 6 0 -1.474048 -1.395777 0.557121 8 6 0 -2.002884 1.185833 -0.474733 9 1 0 0.831055 2.068082 1.296852 10 6 0 -2.824907 0.154433 -0.755676 11 6 0 -2.554179 -1.170854 -0.219239 12 1 0 -2.181592 2.182997 -0.878598 13 1 0 -3.701300 0.271342 -1.390068 14 1 0 -3.251514 -1.967845 -0.476551 15 8 0 1.840770 1.118674 -0.476621 16 8 0 1.790382 -1.399680 -1.148841 17 16 0 2.062365 -0.281359 -0.322146 18 1 0 1.187062 0.161751 2.111674 19 1 0 -0.153781 3.048051 0.149325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355317 0.000000 3 C 2.485944 1.478907 0.000000 4 C 2.931567 2.480204 1.350403 0.000000 5 H 2.646199 2.186554 3.489986 4.652286 0.000000 6 H 1.081406 2.140163 3.481130 4.012288 2.435196 7 C 2.448226 1.468823 2.516502 3.774269 1.089937 8 C 3.781494 2.520112 1.468296 2.441298 3.919865 9 H 2.702081 2.780537 2.155673 1.082716 4.931466 10 C 4.225647 2.871958 2.464360 3.676408 3.441723 11 C 3.682466 2.464136 2.863671 4.213152 2.131331 12 H 4.656449 3.491982 2.185105 2.636820 5.010108 13 H 5.311663 3.958797 3.465375 4.573933 4.306279 14 H 4.579883 3.465285 3.952175 5.301039 2.491370 15 O 3.024498 3.116940 2.809084 2.365456 4.889171 16 O 3.170793 3.302844 3.891881 4.307209 3.826939 17 S 2.507590 2.888742 3.254702 3.289080 4.128983 18 H 1.082009 2.153923 2.787876 2.713471 3.715269 19 H 4.008636 3.477599 2.140880 1.082086 5.603574 6 7 8 9 10 6 H 0.000000 7 C 2.697478 0.000000 8 C 4.657622 2.830035 0.000000 9 H 3.729843 4.225993 3.456600 0.000000 10 C 4.875307 2.439551 1.348494 4.608794 0.000000 11 C 4.041236 1.349077 2.433758 4.924332 1.455145 12 H 5.606107 3.920399 1.090587 3.717772 2.131674 13 H 5.933474 3.395804 2.135123 5.566871 1.088202 14 H 4.760095 2.134275 3.391868 6.008414 2.182652 15 O 3.822304 4.287085 3.844240 2.250801 4.772439 16 O 3.312791 3.683316 4.639845 4.350528 4.885769 17 S 2.957267 3.810676 4.324602 3.107596 4.925779 18 H 1.802320 3.453120 4.232493 2.103514 4.931293 19 H 5.087849 4.653709 2.697496 1.801959 4.040664 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 4.962233 4.180163 5.680395 5.954658 0.000000 16 O 4.448789 5.355855 5.745352 5.118154 2.607015 17 S 4.702581 4.939014 5.887764 5.577221 1.425854 18 H 4.604984 4.937104 6.014174 5.561929 2.835896 19 H 4.867947 2.432481 4.760750 5.928481 2.844738 16 17 18 19 16 O 0.000000 17 S 1.417054 0.000000 18 H 3.665109 2.624116 0.000000 19 H 5.024670 4.027227 3.738903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952266 0.7841236 0.6716989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2650833932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.823176924172E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-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 -0.001488705 0.000631673 0.001859571 2 6 -0.000550364 0.000314383 0.000491207 3 6 -0.000835531 0.000391909 0.000555720 4 6 -0.001916000 0.001001803 0.001560107 5 1 0.000012303 0.000002653 -0.000015146 6 1 -0.000153484 0.000076539 0.000222615 7 6 -0.000074613 0.000029767 -0.000033718 8 6 -0.000716912 0.000096261 0.000296217 9 1 -0.000107794 0.000064338 0.000004776 10 6 -0.000184452 -0.000188201 -0.000200010 11 6 0.000081937 -0.000202987 -0.000330794 12 1 -0.000082704 0.000006030 0.000032184 13 1 0.000004322 -0.000036611 -0.000043391 14 1 0.000038040 -0.000029914 -0.000059079 15 8 0.003409761 -0.000421714 -0.001148929 16 8 0.000481216 -0.000911695 -0.000384272 17 16 0.002454654 -0.000955927 -0.003164957 18 1 -0.000089576 0.000048460 0.000058883 19 1 -0.000282098 0.000083233 0.000299018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409761 RMS 0.000912520 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009164491 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.85979 # 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 0.549356 -0.591165 1.672841 2 6 0 -0.547231 -0.317737 0.927086 3 6 0 -0.834299 1.034139 0.397147 4 6 0 -0.029967 2.091377 0.634112 5 1 0 -1.251939 -2.387738 0.949261 6 1 0 0.782278 -1.587875 2.021332 7 6 0 -1.474728 -1.395590 0.556801 8 6 0 -2.008079 1.186471 -0.472671 9 1 0 0.824932 2.071884 1.297962 10 6 0 -2.826206 0.153278 -0.757037 11 6 0 -2.553446 -1.172386 -0.221496 12 1 0 -2.188572 2.183680 -0.875645 13 1 0 -3.701272 0.268356 -1.393652 14 1 0 -3.248352 -1.970539 -0.481613 15 8 0 1.858065 1.116333 -0.482214 16 8 0 1.792837 -1.404287 -1.150885 17 16 0 2.068607 -0.283741 -0.330084 18 1 0 1.181238 0.167078 2.115628 19 1 0 -0.175756 3.057966 0.170314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354037 0.000000 3 C 2.486666 1.480139 0.000000 4 C 2.934383 2.481376 1.349391 0.000000 5 H 2.644977 2.186781 3.491202 4.653494 0.000000 6 H 1.081263 2.139677 3.482277 4.015099 2.434574 7 C 2.447358 1.469398 2.517781 3.775215 1.089962 8 C 3.782021 2.521118 1.468859 2.440645 3.920282 9 H 2.703388 2.780408 2.154398 1.082557 4.931857 10 C 4.225271 2.872603 2.464904 3.675660 3.441879 11 C 3.681536 2.464663 2.864775 4.213331 2.131120 12 H 4.657338 3.492982 2.185292 2.635804 5.010531 13 H 5.311308 3.959457 3.465965 4.573151 4.306194 14 H 4.578966 3.465868 3.953221 5.301133 2.491410 15 O 3.045083 3.134985 2.833523 2.400325 4.898955 16 O 3.190743 3.312774 3.904377 4.327643 3.827329 17 S 2.532655 2.902454 3.269944 3.312835 4.133951 18 H 1.081789 2.152971 2.786999 2.713823 3.715891 19 H 4.012422 3.479377 2.140329 1.081969 5.605410 6 7 8 9 10 6 H 0.000000 7 C 2.697388 0.000000 8 C 4.658662 2.830426 0.000000 9 H 3.730807 4.226243 3.456161 0.000000 10 C 4.875664 2.439601 1.348216 4.608132 0.000000 11 C 4.041034 1.348776 2.434075 4.924173 1.455536 12 H 5.607410 3.920797 1.090592 3.717294 2.131473 13 H 5.933795 3.395656 2.134958 5.566329 1.088238 14 H 4.759952 2.134154 3.391912 6.008304 2.182810 15 O 3.838984 4.300793 3.866792 2.269244 4.790136 16 O 3.334350 3.686902 4.649619 4.360901 4.890469 17 S 2.980699 3.818114 4.336037 3.121896 4.932795 18 H 1.802199 3.453409 4.232044 2.103287 4.930721 19 H 5.091948 4.655197 2.696911 1.801479 4.040059 11 12 13 14 15 11 C 0.000000 12 H 3.438636 0.000000 13 H 2.183390 2.495006 0.000000 14 H 1.089772 4.305337 2.459594 0.000000 15 O 4.976710 4.203486 5.697018 5.966932 0.000000 16 O 4.450586 5.366645 5.748209 5.116850 2.608620 17 S 4.707956 4.950694 5.893003 5.580170 1.423966 18 H 4.604800 4.936600 6.013669 5.562045 2.847448 19 H 4.868552 2.431015 4.759955 5.928888 2.886548 16 17 18 19 16 O 0.000000 17 S 1.416116 0.000000 18 H 3.676050 2.640486 0.000000 19 H 5.052982 4.056423 3.739374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869576 0.7799534 0.6689369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8540945940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.868029894144E-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=5.80D-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 -0.001368270 0.000656282 0.001670966 2 6 -0.000559594 0.000325968 0.000485284 3 6 -0.000841644 0.000376987 0.000550792 4 6 -0.001757519 0.000886415 0.001409358 5 1 0.000012970 0.000004705 -0.000013525 6 1 -0.000138909 0.000077805 0.000200778 7 6 -0.000073060 0.000045898 -0.000025436 8 6 -0.000739617 0.000097129 0.000328401 9 1 -0.000104067 0.000060363 0.000018125 10 6 -0.000194322 -0.000184236 -0.000184173 11 6 0.000099103 -0.000202269 -0.000346597 12 1 -0.000086825 0.000006980 0.000039182 13 1 0.000002347 -0.000035285 -0.000040074 14 1 0.000042318 -0.000030410 -0.000062015 15 8 0.003232493 -0.000405719 -0.001017490 16 8 0.000463355 -0.000854455 -0.000396450 17 16 0.002349812 -0.000951466 -0.002940546 18 1 -0.000088498 0.000054523 0.000061065 19 1 -0.000250072 0.000070786 0.000262354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232493 RMS 0.000856230 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008095307 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12549 # 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 0.539278 -0.586250 1.684654 2 6 0 -0.551083 -0.315429 0.930856 3 6 0 -0.840285 1.037248 0.401233 4 6 0 -0.042853 2.097284 0.644162 5 1 0 -1.250790 -2.387370 0.948154 6 1 0 0.771323 -1.581447 2.037608 7 6 0 -1.475406 -1.395279 0.556533 8 6 0 -2.013753 1.187190 -0.470221 9 1 0 0.818105 2.075826 1.299858 10 6 0 -2.827689 0.152032 -0.758367 11 6 0 -2.552563 -1.173992 -0.224032 12 1 0 -2.196385 2.184525 -0.871923 13 1 0 -3.701432 0.265262 -1.397182 14 1 0 -3.244669 -1.973505 -0.487285 15 8 0 1.875614 1.113963 -0.487520 16 8 0 1.795363 -1.408882 -1.153144 17 16 0 2.075006 -0.286314 -0.337947 18 1 0 1.174847 0.172949 2.119984 19 1 0 -0.196692 3.067111 0.190086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352938 0.000000 3 C 2.487189 1.481173 0.000000 4 C 2.936470 2.482273 1.348550 0.000000 5 H 2.644014 2.186968 3.492227 4.654422 0.000000 6 H 1.081128 2.139266 3.483184 4.017168 2.434208 7 C 2.446658 1.469886 2.518865 3.775961 1.089984 8 C 3.782399 2.521961 1.469334 2.440198 3.920636 9 H 2.704156 2.780097 2.153237 1.082427 4.931951 10 C 4.224912 2.873140 2.465371 3.675106 3.442003 11 C 3.680762 2.465121 2.865735 4.213509 2.130943 12 H 4.658018 3.493824 2.185447 2.635113 5.010894 13 H 5.310970 3.960008 3.466471 4.572591 4.306124 14 H 4.578215 3.466374 3.954132 5.301238 2.491450 15 O 3.065103 3.153380 2.858649 2.434778 4.908655 16 O 3.210540 3.323327 3.917433 4.347706 3.827785 17 S 2.557212 2.916684 3.285898 3.336376 4.138769 18 H 1.081593 2.152062 2.786014 2.713652 3.716468 19 H 4.015275 3.480792 2.139892 1.081858 5.606885 6 7 8 9 10 6 H 0.000000 7 C 2.697413 0.000000 8 C 4.659529 2.830758 0.000000 9 H 3.731234 4.226262 3.455760 0.000000 10 C 4.875994 2.439632 1.347988 4.607504 0.000000 11 C 4.040948 1.348524 2.434360 4.923918 1.455867 12 H 5.608494 3.921134 1.090594 3.716934 2.131307 13 H 5.934110 3.395525 2.134823 5.565823 1.088270 14 H 4.759936 2.134056 3.391967 6.008086 2.182948 15 O 3.854992 4.314588 3.890094 2.288717 4.808297 16 O 3.355494 3.690678 4.659972 4.372121 4.895397 17 S 3.003368 3.825613 4.348179 3.137182 4.940174 18 H 1.802089 3.453630 4.231432 2.102572 4.930075 19 H 5.095045 4.656427 2.696631 1.801126 4.039727 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 4.991284 4.227888 5.714124 5.979109 0.000000 16 O 4.452290 5.378262 5.751266 5.115084 2.610410 17 S 4.713316 4.963361 5.898597 5.582818 1.422289 18 H 4.604590 4.935904 6.013075 5.562126 2.859311 19 H 4.869146 2.430142 4.759514 5.929317 2.927181 16 17 18 19 16 O 0.000000 17 S 1.415240 0.000000 18 H 3.687899 2.657562 0.000000 19 H 5.080065 4.084715 3.739225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789617 0.7757215 0.6661052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4444746928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000503 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) = -0.909679379220E-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=6.77D-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 -0.001238314 0.000660044 0.001477947 2 6 -0.000557172 0.000329632 0.000470182 3 6 -0.000833282 0.000358470 0.000535720 4 6 -0.001596205 0.000780951 0.001250653 5 1 0.000013492 0.000006318 -0.000012133 6 1 -0.000122864 0.000076472 0.000177131 7 6 -0.000068591 0.000057885 -0.000019561 8 6 -0.000749520 0.000096783 0.000351140 9 1 -0.000099154 0.000056319 0.000026996 10 6 -0.000201419 -0.000176263 -0.000163542 11 6 0.000113285 -0.000197643 -0.000353228 12 1 -0.000089370 0.000007469 0.000044744 13 1 0.000000191 -0.000033450 -0.000035860 14 1 0.000045584 -0.000029916 -0.000063296 15 8 0.003028524 -0.000394246 -0.000890597 16 8 0.000438516 -0.000781012 -0.000405768 17 16 0.002221151 -0.000936253 -0.002677036 18 1 -0.000085633 0.000058068 0.000061073 19 1 -0.000219218 0.000060372 0.000225435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028524 RMS 0.000793285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007243804 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39119 # 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 0.529449 -0.580934 1.695967 2 6 0 -0.555262 -0.312880 0.934765 3 6 0 -0.846727 1.040414 0.405520 4 6 0 -0.055500 2.102964 0.653797 5 1 0 -1.249494 -2.386861 0.947059 6 1 0 0.760863 -1.574633 2.053144 7 6 0 -1.476065 -1.394854 0.556298 8 6 0 -2.019921 1.187992 -0.467386 9 1 0 0.810667 2.079926 1.302367 10 6 0 -2.829372 0.150712 -0.759635 11 6 0 -2.551526 -1.175670 -0.226829 12 1 0 -2.205054 2.185530 -0.867430 13 1 0 -3.701823 0.262073 -1.400591 14 1 0 -3.240473 -1.976723 -0.493536 15 8 0 1.893414 1.111509 -0.492553 16 8 0 1.797945 -1.413405 -1.155649 17 16 0 2.081558 -0.289088 -0.345666 18 1 0 1.167969 0.179314 2.124669 19 1 0 -0.216653 3.075574 0.208546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351991 0.000000 3 C 2.487546 1.482045 0.000000 4 C 2.937958 2.482944 1.347849 0.000000 5 H 2.643269 2.187122 3.493092 4.655121 0.000000 6 H 1.081002 2.138920 3.483889 4.018625 2.434065 7 C 2.446099 1.470301 2.519788 3.776539 1.090003 8 C 3.782656 2.522672 1.469737 2.439913 3.920942 9 H 2.704474 2.779643 2.152179 1.082322 4.931803 10 C 4.224567 2.873584 2.465773 3.674704 3.442106 11 C 3.680117 2.465518 2.866571 4.213679 2.130795 12 H 4.658523 3.494536 2.185577 2.634679 5.011210 13 H 5.310649 3.960468 3.466904 4.572206 4.306069 14 H 4.577605 3.466811 3.954926 5.301347 2.491491 15 O 3.084540 3.172087 2.884434 2.468880 4.918226 16 O 3.230140 3.334452 3.931000 4.367403 3.828300 17 S 2.581178 2.931363 3.302530 3.359741 4.143392 18 H 1.081420 2.151197 2.784953 2.713074 3.717007 19 H 4.017355 3.481906 2.139549 1.081752 5.608061 6 7 8 9 10 6 H 0.000000 7 C 2.697539 0.000000 8 C 4.660250 2.831043 0.000000 9 H 3.731213 4.226093 3.455401 0.000000 10 C 4.876303 2.439650 1.347803 4.606909 0.000000 11 C 4.040962 1.348312 2.434619 4.923585 1.456148 12 H 5.609389 3.921426 1.090593 3.716685 2.131169 13 H 5.934420 3.395412 2.134712 5.565352 1.088300 14 H 4.760037 2.133977 3.392028 6.007779 2.183069 15 O 3.870220 4.328433 3.914163 2.309093 4.826922 16 O 3.376076 3.694624 4.670875 4.384053 4.900546 17 S 3.025087 3.833137 4.361045 3.153316 4.947932 18 H 1.801994 3.453796 4.230699 2.101468 4.929377 19 H 5.097304 4.657443 2.696594 1.800874 4.039615 11 12 13 14 15 11 C 0.000000 12 H 3.439197 0.000000 13 H 2.183576 2.494848 0.000000 14 H 1.089710 4.305374 2.459227 0.000000 15 O 5.005926 4.253410 5.731733 5.991158 0.000000 16 O 4.453889 5.390678 5.754535 5.112864 2.612280 17 S 4.718646 4.977049 5.904587 5.585158 1.420791 18 H 4.604364 4.935063 6.012419 5.562181 2.871430 19 H 4.869728 2.429741 4.759361 5.929765 2.966728 16 17 18 19 16 O 0.000000 17 S 1.414425 0.000000 18 H 3.700555 2.675182 0.000000 19 H 5.105935 4.112162 3.738586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712577 0.7714379 0.6632037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0368441349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.947977578488E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001108058 0.000647125 0.001291542 2 6 -0.000544165 0.000326678 0.000446940 3 6 -0.000812821 0.000338155 0.000512426 4 6 -0.001441594 0.000688841 0.001093862 5 1 0.000014018 0.000007519 -0.000011168 6 1 -0.000106768 0.000073203 0.000153568 7 6 -0.000061480 0.000066157 -0.000017045 8 6 -0.000748652 0.000094924 0.000364903 9 1 -0.000093484 0.000052588 0.000031929 10 6 -0.000206515 -0.000165448 -0.000139492 11 6 0.000123461 -0.000189800 -0.000351080 12 1 -0.000090455 0.000007428 0.000048802 13 1 -0.000002058 -0.000031299 -0.000031102 14 1 0.000047749 -0.000028575 -0.000062952 15 8 0.002813722 -0.000386088 -0.000773024 16 8 0.000409298 -0.000699305 -0.000412426 17 16 0.002080556 -0.000913483 -0.002395933 18 1 -0.000081505 0.000059461 0.000059512 19 1 -0.000191249 0.000051919 0.000190736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813722 RMS 0.000728317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006573529 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.65690 # 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 0.519886 -0.575278 1.706756 2 6 0 -0.559725 -0.310107 0.938779 3 6 0 -0.853595 1.043646 0.409975 4 6 0 -0.067956 2.108480 0.662973 5 1 0 -1.248017 -2.386224 0.945931 6 1 0 0.750962 -1.567519 2.067827 7 6 0 -1.476684 -1.394327 0.556066 8 6 0 -2.026587 1.188874 -0.464173 9 1 0 0.802703 2.084219 1.305314 10 6 0 -2.831275 0.149332 -0.760803 11 6 0 -2.550340 -1.177409 -0.229854 12 1 0 -2.214588 2.186685 -0.862185 13 1 0 -3.702493 0.258802 -1.403805 14 1 0 -3.235793 -1.980167 -0.500303 15 8 0 1.911463 1.108930 -0.497323 16 8 0 1.800570 -1.417804 -1.158424 17 16 0 2.088259 -0.292070 -0.353175 18 1 0 1.160678 0.186111 2.129621 19 1 0 -0.235753 3.083454 0.225661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351171 0.000000 3 C 2.487771 1.482781 0.000000 4 C 2.938979 2.483438 1.347259 0.000000 5 H 2.642699 2.187249 3.493827 4.655638 0.000000 6 H 1.080884 2.138629 3.484431 4.019603 2.434100 7 C 2.445654 1.470652 2.520575 3.776983 1.090019 8 C 3.782815 2.523272 1.470081 2.439748 3.921210 9 H 2.704453 2.779092 2.151220 1.082237 4.931477 10 C 4.224238 2.873953 2.466118 3.674416 3.442192 11 C 3.679580 2.465860 2.867300 4.213839 2.130669 12 H 4.658889 3.495141 2.185688 2.634436 5.011491 13 H 5.310345 3.960852 3.467276 4.571952 4.306027 14 H 4.577111 3.467188 3.955618 5.301455 2.491531 15 O 3.103387 3.191053 2.910841 2.502696 4.927616 16 O 3.249502 3.346079 3.945022 4.386748 3.828842 17 S 2.604480 2.946402 3.319794 3.382965 4.147758 18 H 1.081269 2.150378 2.783854 2.712213 3.717505 19 H 4.018825 3.482779 2.139280 1.081653 5.608997 6 7 8 9 10 6 H 0.000000 7 C 2.697744 0.000000 8 C 4.660848 2.831291 0.000000 9 H 3.730857 4.225786 3.455085 0.000000 10 C 4.876592 2.439660 1.347650 4.606346 0.000000 11 C 4.041055 1.348133 2.434855 4.923196 1.456389 12 H 5.610125 3.921682 1.090589 3.716530 2.131054 13 H 5.934723 3.395314 2.134620 5.564914 1.088327 14 H 4.760229 2.133913 3.392094 6.007406 2.183176 15 O 3.884602 4.342288 3.939001 2.330244 4.846010 16 O 3.395995 3.698706 4.682295 4.396579 4.905916 17 S 3.045715 3.840639 4.374640 3.170171 4.956088 18 H 1.801917 3.453917 4.229889 2.100105 4.928651 19 H 5.098895 4.658283 2.696737 1.800698 4.039668 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 5.020615 4.280068 5.749864 6.003063 0.000000 16 O 4.455385 5.403850 5.758031 5.110218 2.614142 17 S 4.723943 4.991774 5.911014 5.587203 1.419449 18 H 4.604125 4.934128 6.011724 5.562213 2.883766 19 H 4.870294 2.429690 4.759423 5.930221 3.005327 16 17 18 19 16 O 0.000000 17 S 1.413672 0.000000 18 H 3.713926 2.693202 0.000000 19 H 5.130656 4.138870 3.737604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638624 0.7671125 0.6602326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6317456734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.982960335790E-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=7.27D-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 -0.000983428 0.000622153 0.001118249 2 6 -0.000522169 0.000318474 0.000416799 3 6 -0.000782787 0.000317113 0.000482638 4 6 -0.001298746 0.000610508 0.000945668 5 1 0.000014641 0.000008366 -0.000010746 6 1 -0.000091552 0.000068691 0.000131338 7 6 -0.000051938 0.000071253 -0.000018283 8 6 -0.000738843 0.000091512 0.000370429 9 1 -0.000087463 0.000049314 0.000033750 10 6 -0.000210404 -0.000152867 -0.000113161 11 6 0.000129075 -0.000179381 -0.000341075 12 1 -0.000090222 0.000006868 0.000051394 13 1 -0.000004361 -0.000028984 -0.000026052 14 1 0.000048787 -0.000026564 -0.000061118 15 8 0.002598921 -0.000379784 -0.000666515 16 8 0.000377873 -0.000615651 -0.000416167 17 16 0.001936053 -0.000885287 -0.002113691 18 1 -0.000076568 0.000059156 0.000056893 19 1 -0.000166870 0.000045107 0.000159651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598921 RMS 0.000664440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074044 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 = 2.92260 # 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 0.510601 -0.569337 1.717006 2 6 0 -0.564417 -0.307127 0.942845 3 6 0 -0.860851 1.046951 0.414557 4 6 0 -0.080270 2.113889 0.671661 5 1 0 -1.246316 -2.385476 0.944704 6 1 0 0.741656 -1.560179 2.081586 7 6 0 -1.477236 -1.393708 0.555799 8 6 0 -2.033749 1.189830 -0.460602 9 1 0 0.794286 2.088746 1.308537 10 6 0 -2.833424 0.147907 -0.761828 11 6 0 -2.549023 -1.179196 -0.233065 12 1 0 -2.224976 2.187971 -0.856227 13 1 0 -3.703496 0.255465 -1.406744 14 1 0 -3.230677 -1.983801 -0.507495 15 8 0 1.929755 1.106192 -0.501835 16 8 0 1.803225 -1.422034 -1.161487 17 16 0 2.095100 -0.295266 -0.360415 18 1 0 1.153043 0.193281 2.134788 19 1 0 -0.254133 3.090855 0.241449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350461 0.000000 3 C 2.487900 1.483405 0.000000 4 C 2.939656 2.483800 1.346761 0.000000 5 H 2.642265 2.187355 3.494452 4.656017 0.000000 6 H 1.080774 2.138387 3.484845 4.020228 2.434265 7 C 2.445298 1.470952 2.521249 3.777324 1.090034 8 C 3.782904 2.523783 1.470376 2.439669 3.921447 9 H 2.704206 2.778491 2.150353 1.082170 4.931033 10 C 4.223927 2.874257 2.466415 3.674212 3.442265 11 C 3.679131 2.466156 2.867938 4.213986 2.130562 12 H 4.659148 3.495659 2.185785 2.634330 5.011741 13 H 5.310059 3.961173 3.467595 4.571791 4.305997 14 H 4.576710 3.467515 3.956224 5.301560 2.491569 15 O 3.121642 3.210213 2.937816 2.536286 4.936764 16 O 3.268592 3.358119 3.959432 4.405762 3.829355 17 S 2.627057 2.961699 3.337630 3.406089 4.151791 18 H 1.081138 2.149606 2.782754 2.711187 3.717958 19 H 4.019838 3.483463 2.139069 1.081561 5.609741 6 7 8 9 10 6 H 0.000000 7 C 2.698003 0.000000 8 C 4.661345 2.831509 0.000000 9 H 3.730286 4.225389 3.454806 0.000000 10 C 4.876859 2.439665 1.347524 4.605817 0.000000 11 C 4.041203 1.347980 2.435069 4.922773 1.456597 12 H 5.610729 3.921908 1.090584 3.716449 2.130958 13 H 5.935013 3.395229 2.134544 5.564505 1.088352 14 H 4.760486 2.133860 3.392163 6.006991 2.183271 15 O 3.898099 4.356107 3.964600 2.352052 4.865570 16 O 3.415193 3.702877 4.694192 4.409598 4.911512 17 S 3.065157 3.848065 4.388957 3.187637 4.964663 18 H 1.801858 3.453999 4.229042 2.098615 4.927916 19 H 5.099983 4.658981 2.696999 1.800578 4.039833 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 5.035343 4.307857 5.768545 6.014827 0.000000 16 O 4.456793 5.417723 5.761782 5.107197 2.615927 17 S 4.729210 5.007530 5.917924 5.588979 1.418246 18 H 4.603880 4.933151 6.011014 5.562225 2.896285 19 H 4.870833 2.429880 4.759630 5.930671 3.043144 16 17 18 19 16 O 0.000000 17 S 1.412980 0.000000 18 H 3.727923 2.711492 0.000000 19 H 5.154330 4.164968 3.736417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567919 0.7627554 0.6571925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2296913349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.101477647928E-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 -0.000867857 0.000589536 0.000961328 2 6 -0.000493138 0.000306333 0.000381314 3 6 -0.000745671 0.000296051 0.000448046 4 6 -0.001169751 0.000544587 0.000810180 5 1 0.000015420 0.000008925 -0.000010902 6 1 -0.000077741 0.000063554 0.000111148 7 6 -0.000040269 0.000073731 -0.000023125 8 6 -0.000721764 0.000086712 0.000368649 9 1 -0.000081413 0.000046473 0.000033342 10 6 -0.000213757 -0.000139432 -0.000085531 11 6 0.000130033 -0.000167029 -0.000324541 12 1 -0.000088837 0.000005852 0.000052626 13 1 -0.000006698 -0.000026625 -0.000020901 14 1 0.000048745 -0.000024081 -0.000058044 15 8 0.002391217 -0.000374091 -0.000571049 16 8 0.000346022 -0.000534601 -0.000416516 17 16 0.001792824 -0.000853085 -0.001842383 18 1 -0.000071253 0.000057619 0.000053602 19 1 -0.000146109 0.000039570 0.000132756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391217 RMS 0.000603639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005743947 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.18830 # 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 0.501605 -0.563160 1.726705 2 6 0 -0.569282 -0.303962 0.946904 3 6 0 -0.868454 1.050330 0.419215 4 6 0 -0.092487 2.119244 0.679842 5 1 0 -1.244333 -2.384635 0.943296 6 1 0 0.732957 -1.552674 2.094389 7 6 0 -1.477687 -1.393007 0.555452 8 6 0 -2.041394 1.190849 -0.456698 9 1 0 0.785477 2.093542 1.311897 10 6 0 -2.835847 0.146451 -0.762663 11 6 0 -2.547598 -1.181016 -0.236410 12 1 0 -2.236192 2.189362 -0.849615 13 1 0 -3.704892 0.252079 -1.409320 14 1 0 -3.225192 -1.987587 -0.515002 15 8 0 1.948283 1.103270 -0.506085 16 8 0 1.805899 -1.426061 -1.164849 17 16 0 2.102074 -0.298680 -0.367337 18 1 0 1.145120 0.200771 2.140123 19 1 0 -0.271942 3.097873 0.255967 --------------------------------------------------------------------- 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 2.940095 2.484066 1.346339 0.000000 5 H 2.641932 2.187443 3.494987 4.656295 0.000000 6 H 1.080673 2.138184 3.485163 4.020608 2.434513 7 C 2.445011 1.471208 2.521829 3.777586 1.090047 8 C 3.782941 2.524217 1.470632 2.439647 3.921655 9 H 2.703833 2.777880 2.149572 1.082116 4.930524 10 C 4.223635 2.874510 2.466672 3.674066 3.442326 11 C 3.678751 2.466412 2.868497 4.214120 2.130470 12 H 4.659328 3.496103 2.185871 2.634317 5.011962 13 H 5.309792 3.961442 3.467871 4.571693 4.305974 14 H 4.576381 3.467797 3.956756 5.301656 2.491603 15 O 3.139302 3.229491 2.965297 2.569701 4.945602 16 O 3.287380 3.370474 3.974158 4.424470 3.829759 17 S 2.648860 2.977146 3.355969 3.429145 4.155407 18 H 1.081025 2.148884 2.781682 2.710098 3.718361 19 H 4.020524 3.484005 2.138904 1.081476 5.610335 6 7 8 9 10 6 H 0.000000 7 C 2.698290 0.000000 8 C 4.661758 2.831700 0.000000 9 H 3.729604 4.224943 3.454559 0.000000 10 C 4.877104 2.439663 1.347419 4.605318 0.000000 11 C 4.041386 1.347849 2.435265 4.922334 1.456777 12 H 5.611225 3.922106 1.090578 3.716423 2.130876 13 H 5.935286 3.395156 2.134480 5.564119 1.088376 14 H 4.760780 2.133817 3.392231 6.006550 2.183356 15 O 3.910693 4.369843 3.990943 2.374408 4.885615 16 O 3.433638 3.707083 4.706523 4.423024 4.917352 17 S 3.083355 3.855357 4.403976 3.205617 4.973679 18 H 1.801816 3.454045 4.228191 2.097113 4.927192 19 H 5.100707 4.659562 2.697330 1.800501 4.040063 11 12 13 14 15 11 C 0.000000 12 H 3.439832 0.000000 13 H 2.183760 2.494678 0.000000 14 H 1.089634 4.305461 2.458865 0.000000 15 O 5.050112 4.336754 5.787810 6.026468 0.000000 16 O 4.458137 5.432233 5.765825 5.103870 2.617587 17 S 4.734459 5.024291 5.925362 5.590525 1.417169 18 H 4.603631 4.932170 6.010308 5.562215 2.908950 19 H 4.871339 2.430223 4.759923 5.931103 3.080351 16 17 18 19 16 O 0.000000 17 S 1.412350 0.000000 18 H 3.742466 2.729939 0.000000 19 H 5.177077 4.190588 3.735145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500626 0.7583760 0.6540846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8311954973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.104363830868E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-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 -0.000763034 0.000552959 0.000821815 2 6 -0.000459135 0.000291462 0.000342267 3 6 -0.000703823 0.000275401 0.000410292 4 6 -0.001054789 0.000488994 0.000689417 5 1 0.000016356 0.000009269 -0.000011585 6 1 -0.000065542 0.000058281 0.000093294 7 6 -0.000027002 0.000074099 -0.000030971 8 6 -0.000698946 0.000080861 0.000360726 9 1 -0.000075538 0.000043954 0.000031495 10 6 -0.000216995 -0.000125899 -0.000057525 11 6 0.000126703 -0.000153391 -0.000303105 12 1 -0.000086486 0.000004488 0.000052684 13 1 -0.000009064 -0.000024313 -0.000015783 14 1 0.000047721 -0.000021326 -0.000054029 15 8 0.002194905 -0.000368085 -0.000485760 16 8 0.000315090 -0.000459202 -0.000413069 17 16 0.001654104 -0.000817796 -0.001590152 18 1 -0.000065883 0.000055264 0.000049923 19 1 -0.000128641 0.000034979 0.000110064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194905 RMS 0.000547054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574847 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45400 # 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 0.492903 -0.556784 1.735851 2 6 0 -0.574260 -0.300632 0.950887 3 6 0 -0.876358 1.053779 0.423896 4 6 0 -0.104645 2.124584 0.687511 5 1 0 -1.242008 -2.383721 0.941615 6 1 0 0.724866 -1.545047 2.106230 7 6 0 -1.478003 -1.392235 0.554974 8 6 0 -2.049504 1.191920 -0.452494 9 1 0 0.776325 2.098630 1.315285 10 6 0 -2.838578 0.144978 -0.763260 11 6 0 -2.546099 -1.182853 -0.239835 12 1 0 -2.248193 2.190831 -0.842423 13 1 0 -3.706749 0.248662 -1.411441 14 1 0 -3.219417 -1.991484 -0.522706 15 8 0 1.967040 1.100151 -0.510063 16 8 0 1.808583 -1.429864 -1.168508 17 16 0 2.109167 -0.302310 -0.373904 18 1 0 1.136957 0.208540 2.145583 19 1 0 -0.289319 3.104593 0.269301 --------------------------------------------------------------------- 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 2.940377 2.484267 1.345978 0.000000 5 H 2.641671 2.187518 3.495446 4.656499 0.000000 6 H 1.080580 2.138016 3.485407 4.020827 2.434808 7 C 2.444774 1.471427 2.522330 3.777790 1.090060 8 C 3.782943 2.524587 1.470855 2.439662 3.921837 9 H 2.703410 2.777287 2.148871 1.082073 4.929987 10 C 4.223363 2.874719 2.466894 3.673958 3.442377 11 C 3.678428 2.466634 2.868989 4.214239 2.130390 12 H 4.659451 3.496484 2.185951 2.634366 5.012158 13 H 5.309545 3.961667 3.468110 4.571634 4.305957 14 H 4.576108 3.468042 3.957223 5.301740 2.491633 15 O 3.156365 3.248811 2.993215 2.602984 4.954061 16 O 3.305841 3.383037 3.989128 4.442899 3.829956 17 S 2.669856 2.992633 3.374732 3.452156 4.158514 18 H 1.080928 2.148213 2.780661 2.709018 3.718714 19 H 4.020984 3.484438 2.138773 1.081397 5.610812 6 7 8 9 10 6 H 0.000000 7 C 2.698588 0.000000 8 C 4.662101 2.831866 0.000000 9 H 3.728891 4.224477 3.454342 0.000000 10 C 4.877324 2.439658 1.347331 4.604849 0.000000 11 C 4.041585 1.347735 2.435442 4.921893 1.456933 12 H 5.611632 3.922279 1.090571 3.716438 2.130806 13 H 5.935538 3.395091 2.134426 5.563755 1.088398 14 H 4.761090 2.133780 3.392298 6.006097 2.183432 15 O 3.922379 4.383447 4.018005 2.397219 4.906162 16 O 3.451321 3.711260 4.719244 4.436785 4.923460 17 S 3.100282 3.862452 4.419665 3.224026 4.983156 18 H 1.801787 3.454061 4.227361 2.095684 4.926489 19 H 5.101179 4.660047 2.697695 1.800455 4.040325 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 1.089613 4.305491 2.458780 0.000000 15 O 5.064933 4.366718 5.807701 6.038021 0.000000 16 O 4.459450 5.447310 5.770212 5.100319 2.619091 17 S 4.739707 5.042007 5.933374 5.591892 1.416204 18 H 4.603379 4.931217 6.009619 5.562182 2.921722 19 H 4.871804 2.430654 4.760259 5.931505 3.117106 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 3.757479 2.748449 0.000000 19 H 5.199018 4.215855 3.733875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436909 0.7539838 0.6509108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4367888170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.106978773005E-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 -0.000669388 0.000515144 0.000699330 2 6 -0.000422234 0.000274845 0.000301501 3 6 -0.000659294 0.000255446 0.000371007 4 6 -0.000952921 0.000441620 0.000583766 5 1 0.000017396 0.000009484 -0.000012688 6 1 -0.000054978 0.000053202 0.000077815 7 6 -0.000012770 0.000072864 -0.000040923 8 6 -0.000671815 0.000074359 0.000347988 9 1 -0.000069967 0.000041637 0.000028832 10 6 -0.000220278 -0.000112877 -0.000030008 11 6 0.000119731 -0.000139080 -0.000278461 12 1 -0.000083363 0.000002909 0.000051774 13 1 -0.000011403 -0.000022120 -0.000010835 14 1 0.000045874 -0.000018482 -0.000049427 15 8 0.002012202 -0.000361246 -0.000409533 16 8 0.000286022 -0.000391080 -0.000405645 17 16 0.001521836 -0.000780124 -0.001361798 18 1 -0.000060678 0.000052421 0.000046054 19 1 -0.000113973 0.000031076 0.000091252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012202 RMS 0.000495218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.71971 # 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 0.484498 -0.550238 1.744440 2 6 0 -0.579292 -0.297158 0.954728 3 6 0 -0.884517 1.057292 0.428543 4 6 0 -0.116775 2.129939 0.694674 5 1 0 -1.239278 -2.382753 0.939570 6 1 0 0.717370 -1.537329 2.117121 7 6 0 -1.478151 -1.391404 0.554316 8 6 0 -2.058057 1.193030 -0.448028 9 1 0 0.766873 2.104021 1.318614 10 6 0 -2.841650 0.143500 -0.763572 11 6 0 -2.544560 -1.184691 -0.243285 12 1 0 -2.260925 2.192346 -0.834730 13 1 0 -3.709131 0.245231 -1.413019 14 1 0 -3.213435 -1.995455 -0.530487 15 8 0 1.986018 1.096826 -0.513749 16 8 0 1.811271 -1.433432 -1.172454 17 16 0 2.116365 -0.306150 -0.380094 18 1 0 1.128596 0.216556 2.151125 19 1 0 -0.306384 3.111083 0.281552 --------------------------------------------------------------------- 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 2.940559 2.484422 1.345669 0.000000 5 H 2.641463 2.187582 3.495843 4.656648 0.000000 6 H 1.080494 2.137875 3.485599 4.020946 2.435126 7 C 2.444575 1.471615 2.522763 3.777949 1.090071 8 C 3.782920 2.524902 1.471053 2.439701 3.921996 9 H 2.702990 2.776731 2.148245 1.082038 4.929447 10 C 4.223110 2.874891 2.467088 3.673875 3.442418 11 C 3.678148 2.466826 2.869422 4.214342 2.130319 12 H 4.659532 3.496811 2.186024 2.634454 5.012328 13 H 5.309317 3.961856 3.468319 4.571598 4.305943 14 H 4.575877 3.468254 3.957633 5.301810 2.491659 15 O 3.172823 3.268093 3.021498 2.636162 4.962070 16 O 3.323948 3.395705 4.004269 4.461069 3.829844 17 S 2.690022 3.008056 3.393842 3.475136 4.161026 18 H 1.080846 2.147591 2.779704 2.707995 3.719018 19 H 4.021295 3.484789 2.138668 1.081326 5.611196 6 7 8 9 10 6 H 0.000000 7 C 2.698883 0.000000 8 C 4.662386 2.832010 0.000000 9 H 3.728202 4.224012 3.454151 0.000000 10 C 4.877520 2.439649 1.347256 4.604408 0.000000 11 C 4.041789 1.347637 2.435603 4.921457 1.457070 12 H 5.611964 3.922429 1.090563 3.716484 2.130745 13 H 5.935766 3.395033 2.134379 5.563410 1.088418 14 H 4.761400 2.133749 3.392363 6.005640 2.183502 15 O 3.933156 4.396876 4.045753 2.420395 4.927233 16 O 3.468244 3.715346 4.732313 4.450815 4.929865 17 S 3.115938 3.869295 4.435984 3.242786 4.993111 18 H 1.801770 3.454050 4.226565 2.094383 4.925814 19 H 5.101482 4.660454 2.698069 1.800431 4.040595 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 5.079824 4.397694 5.828261 6.049528 0.000000 16 O 4.460773 5.462884 5.774999 5.096632 2.620426 17 S 4.744974 5.060617 5.942000 5.593133 1.415343 18 H 4.603126 4.930307 6.008955 5.562127 2.934553 19 H 4.872224 2.431130 4.760606 5.931870 3.153544 16 17 18 19 16 O 0.000000 17 S 1.411270 0.000000 18 H 3.772887 2.766943 0.000000 19 H 5.220269 4.240869 3.732661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376929 0.7495874 0.6476735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0470153860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.109347382577E-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 -0.000586581 0.000477867 0.000592707 2 6 -0.000384256 0.000257331 0.000260726 3 6 -0.000613806 0.000236346 0.000331651 4 6 -0.000862688 0.000400603 0.000492483 5 1 0.000018458 0.000009648 -0.000014072 6 1 -0.000045939 0.000048498 0.000064565 7 6 0.000001645 0.000070493 -0.000051924 8 6 -0.000641662 0.000067618 0.000331861 9 1 -0.000064736 0.000039423 0.000025773 10 6 -0.000223477 -0.000100812 -0.000003810 11 6 0.000109993 -0.000124633 -0.000252256 12 1 -0.000079669 0.000001243 0.000050146 13 1 -0.000013651 -0.000020097 -0.000006167 14 1 0.000043388 -0.000015693 -0.000044552 15 8 0.001843827 -0.000353347 -0.000341311 16 8 0.000259357 -0.000330920 -0.000394418 17 16 0.001397172 -0.000740563 -0.001159347 18 1 -0.000055773 0.000049315 0.000042126 19 1 -0.000101603 0.000027680 0.000075820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843827 RMS 0.000448239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.98541 # 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 0.476390 -0.543547 1.752475 2 6 0 -0.584327 -0.293561 0.958366 3 6 0 -0.892889 1.060860 0.433104 4 6 0 -0.128897 2.135325 0.701338 5 1 0 -1.236089 -2.381746 0.937076 6 1 0 0.710455 -1.529538 2.127088 7 6 0 -1.478104 -1.390522 0.553432 8 6 0 -2.067025 1.194166 -0.443336 9 1 0 0.757161 2.109709 1.321816 10 6 0 -2.845093 0.142027 -0.763556 11 6 0 -2.543020 -1.186515 -0.246709 12 1 0 -2.274331 2.193880 -0.826616 13 1 0 -3.712100 0.241799 -1.413972 14 1 0 -3.207329 -1.999461 -0.538236 15 8 0 2.005207 1.093295 -0.517120 16 8 0 1.813961 -1.436760 -1.176667 17 16 0 2.123654 -0.310190 -0.385894 18 1 0 1.120071 0.224794 2.156706 19 1 0 -0.323234 3.117399 0.292819 --------------------------------------------------------------------- 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 2.940683 2.484545 1.345402 0.000000 5 H 2.641294 2.187639 3.496185 4.656756 0.000000 6 H 1.080416 2.137759 3.485751 4.021006 2.435451 7 C 2.444405 1.471778 2.523139 3.778072 1.090082 8 C 3.782882 2.525171 1.471228 2.439754 3.922134 9 H 2.702603 2.776218 2.147686 1.082010 4.928918 10 C 4.222875 2.875033 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 2.634570 5.012476 13 H 5.309106 3.962014 3.468501 4.571577 4.305931 14 H 4.575678 3.468437 3.957992 5.301862 2.491681 15 O 3.188667 3.287265 3.050072 2.669245 4.969567 16 O 3.341677 3.408381 4.019517 4.478995 3.829323 17 S 2.709346 3.023321 3.413220 3.498085 4.162868 18 H 1.080776 2.147018 2.778817 2.707054 3.719280 19 H 4.021507 3.485078 2.138583 1.081260 5.611503 6 7 8 9 10 6 H 0.000000 7 C 2.699167 0.000000 8 C 4.662621 2.832134 0.000000 9 H 3.727567 4.223557 3.453984 0.000000 10 C 4.877691 2.439636 1.347192 4.603996 0.000000 11 C 4.041989 1.347550 2.435749 4.921031 1.457190 12 H 5.612233 3.922557 1.090555 3.716556 2.130692 13 H 5.935969 3.394980 2.134340 5.563084 1.088438 14 H 4.761702 2.133722 3.392425 6.005185 2.183565 15 O 3.943028 4.410088 4.074150 2.443850 4.948843 16 O 3.484412 3.719284 4.745693 4.465052 4.936600 17 S 3.130338 3.875836 4.452884 3.261822 5.003556 18 H 1.801761 3.454019 4.225812 2.093239 4.925171 19 H 5.101674 4.660793 2.698437 1.800424 4.040859 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 5.094803 4.429618 5.849528 6.061033 0.000000 16 O 4.462144 5.478889 5.780245 5.092895 2.621594 17 S 4.750280 5.080046 5.951273 5.594303 1.414574 18 H 4.602873 4.929450 6.008320 5.562052 2.947390 19 H 4.872598 2.431625 4.760948 5.932193 3.189770 16 17 18 19 16 O 0.000000 17 S 1.410813 0.000000 18 H 3.788618 2.785355 0.000000 19 H 5.240931 4.265709 3.731536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320830 0.7451947 0.6443760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6624217839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.111493859106E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513822 0.000442105 0.000500393 2 6 -0.000346700 0.000239560 0.000221395 3 6 -0.000568712 0.000218226 0.000293475 4 6 -0.000782450 0.000364486 0.000414125 5 1 0.000019429 0.000009838 -0.000015574 6 1 -0.000038267 0.000044243 0.000053313 7 6 0.000015464 0.000067411 -0.000062971 8 6 -0.000609669 0.000060979 0.000313736 9 1 -0.000059835 0.000037242 0.000022562 10 6 -0.000226284 -0.000089990 0.000020340 11 6 0.000098443 -0.000110505 -0.000225890 12 1 -0.000075598 -0.000000403 0.000048043 13 1 -0.000015717 -0.000018275 -0.000001871 14 1 0.000040463 -0.000013058 -0.000039682 15 8 0.001689473 -0.000344370 -0.000280237 16 8 0.000235336 -0.000278590 -0.000379797 17 16 0.001280737 -0.000699650 -0.000982805 18 1 -0.000051227 0.000046089 0.000038228 19 1 -0.000091067 0.000024660 0.000063216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689473 RMS 0.000405952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888863 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.25111 # 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 0.468579 -0.536728 1.759958 2 6 0 -0.589322 -0.289858 0.961747 3 6 0 -0.901433 1.064474 0.437534 4 6 0 -0.141018 2.140750 0.707514 5 1 0 -1.232400 -2.380712 0.934065 6 1 0 0.704102 -1.521687 2.136161 7 6 0 -1.477839 -1.389597 0.552288 8 6 0 -2.076384 1.195317 -0.438448 9 1 0 0.747232 2.115678 1.324830 10 6 0 -2.848933 0.140567 -0.763177 11 6 0 -2.541512 -1.188312 -0.250065 12 1 0 -2.288353 2.195410 -0.818149 13 1 0 -3.715706 0.238380 -1.414233 14 1 0 -3.201176 -2.003473 -0.545862 15 8 0 2.024592 1.089561 -0.520149 16 8 0 1.816655 -1.439853 -1.181121 17 16 0 2.131017 -0.314416 -0.391303 18 1 0 1.111416 0.233235 2.162285 19 1 0 -0.339938 3.123579 0.303197 --------------------------------------------------------------------- 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 2.940771 2.484646 1.345172 0.000000 5 H 2.641156 2.187690 3.496482 4.656829 0.000000 6 H 1.080344 2.137661 3.485872 4.021033 2.435775 7 C 2.444257 1.471919 2.523466 3.778165 1.090092 8 C 3.782830 2.525400 1.471385 2.439818 3.922254 9 H 2.702266 2.775754 2.147189 1.081987 4.928404 10 C 4.222656 2.875148 2.467401 3.673753 3.442478 11 C 3.677690 2.467135 2.870139 4.214496 2.130201 12 H 4.659602 3.497327 2.186162 2.634707 5.012602 13 H 5.308910 3.962145 3.468660 4.571565 4.305921 14 H 4.575505 3.468594 3.958306 5.301896 2.491701 15 O 3.203885 3.306261 3.078865 2.702226 4.976498 16 O 3.359001 3.420979 4.034812 4.496682 3.828310 17 S 2.727829 3.038354 3.432793 3.520992 4.163983 18 H 1.080717 2.146492 2.778000 2.706208 3.719505 19 H 4.021654 3.485316 2.138512 1.081200 5.611746 6 7 8 9 10 6 H 0.000000 7 C 2.699438 0.000000 8 C 4.662813 2.832242 0.000000 9 H 3.727002 4.223117 3.453842 0.000000 10 C 4.877839 2.439621 1.347137 4.603612 0.000000 11 C 4.042181 1.347474 2.435881 4.920618 1.457296 12 H 5.612446 3.922666 1.090546 3.716651 2.130645 13 H 5.936146 3.394932 2.134306 5.562781 1.088456 14 H 4.761992 2.133698 3.392485 6.004733 2.183623 15 O 3.951999 4.423050 4.103153 2.467491 4.971006 16 O 3.499834 3.723026 4.759352 4.479427 4.943695 17 S 3.143512 3.882039 4.470317 3.281056 5.014499 18 H 1.801760 3.453971 4.225101 2.092260 4.924559 19 H 5.101791 4.661075 2.698792 1.800427 4.041110 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 5.109888 4.462421 5.871534 6.072576 0.000000 16 O 4.463604 5.495269 5.786002 5.089190 2.622606 17 S 4.755647 5.100221 5.961219 5.595453 1.413888 18 H 4.602620 4.928646 6.007713 5.561958 2.960176 19 H 4.872928 2.432126 4.761276 5.932474 3.225853 16 17 18 19 16 O 0.000000 17 S 1.410406 0.000000 18 H 3.804597 2.803627 0.000000 19 H 5.261084 4.290426 3.730512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268738 0.7408129 0.6410222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2835404456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.113440835584E-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 -0.000450106 0.000408292 0.000420734 2 6 -0.000310721 0.000222018 0.000184622 3 6 -0.000525010 0.000201126 0.000257426 4 6 -0.000710596 0.000332182 0.000346932 5 1 0.000020211 0.000010109 -0.000017057 6 1 -0.000031784 0.000040437 0.000043800 7 6 0.000027983 0.000063970 -0.000073235 8 6 -0.000576861 0.000054682 0.000294840 9 1 -0.000055231 0.000035065 0.000019329 10 6 -0.000228302 -0.000080515 0.000041875 11 6 0.000086004 -0.000097031 -0.000200450 12 1 -0.000071323 -0.000001961 0.000045689 13 1 -0.000017514 -0.000016666 0.000001993 14 1 0.000037290 -0.000010638 -0.000035018 15 8 0.001548203 -0.000334435 -0.000225642 16 8 0.000213968 -0.000233508 -0.000362411 17 16 0.001172815 -0.000657883 -0.000830753 18 1 -0.000047055 0.000042826 0.000034422 19 1 -0.000081972 0.000021932 0.000052906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548203 RMS 0.000368022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210036 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.51681 # 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 0.461063 -0.529801 1.766891 2 6 0 -0.594241 -0.286067 0.964833 3 6 0 -0.910113 1.068124 0.441798 4 6 0 -0.153137 2.146212 0.713207 5 1 0 -1.228187 -2.379658 0.930486 6 1 0 0.698290 -1.513788 2.144374 7 6 0 -1.477346 -1.388636 0.550856 8 6 0 -2.086107 1.196474 -0.433390 9 1 0 0.737137 2.121902 1.327598 10 6 0 -2.853188 0.139127 -0.762411 11 6 0 -2.540068 -1.190072 -0.253321 12 1 0 -2.302941 2.196917 -0.809380 13 1 0 -3.719985 0.234982 -1.413754 14 1 0 -3.195043 -2.007464 -0.553295 15 8 0 2.044155 1.085633 -0.522808 16 8 0 1.819353 -1.442717 -1.185787 17 16 0 2.138442 -0.318811 -0.396329 18 1 0 1.102660 0.241856 2.167819 19 1 0 -0.356541 3.129649 0.312763 --------------------------------------------------------------------- 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 2.940840 2.484728 1.344972 0.000000 5 H 2.641043 2.187736 3.496739 4.656871 0.000000 6 H 1.080278 2.137581 3.485971 4.021041 2.436097 7 C 2.444129 1.472042 2.523750 3.778232 1.090103 8 C 3.782768 2.525593 1.471526 2.439889 3.922359 9 H 2.701985 2.775335 2.146747 1.081969 4.927904 10 C 4.222450 2.875239 2.467528 3.673705 3.442500 11 C 3.677499 2.467259 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 3.218467 3.325022 3.107808 2.735078 4.982823 16 O 3.375896 3.433429 4.050104 4.514123 3.826744 17 S 2.745476 3.053095 3.452497 3.543832 4.164340 18 H 1.080669 2.146009 2.777251 2.705457 3.719701 19 H 4.021758 3.485515 2.138452 1.081146 5.611935 6 7 8 9 10 6 H 0.000000 7 C 2.699695 0.000000 8 C 4.662966 2.832335 0.000000 9 H 3.726510 4.222693 3.453723 0.000000 10 C 4.877962 2.439605 1.347089 4.603256 0.000000 11 C 4.042362 1.347408 2.436002 4.920218 1.457390 12 H 5.612609 3.922759 1.090537 3.716770 2.130604 13 H 5.936297 3.394887 2.134277 5.562501 1.088473 14 H 4.762266 2.133678 3.392541 6.004287 2.183677 15 O 3.960076 4.435733 4.132716 2.491215 4.993721 16 O 3.514513 3.726537 4.773264 4.493863 4.951173 17 S 3.155501 3.887880 4.488237 3.300403 5.025942 18 H 1.801764 3.453911 4.224431 2.091447 4.923975 19 H 5.101860 4.661308 2.699131 1.800438 4.041344 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 4.305605 2.458560 0.000000 15 O 5.125091 4.496034 5.894294 6.084191 0.000000 16 O 4.465185 5.511980 5.792315 5.085583 2.623477 17 S 4.761093 5.121072 5.971851 5.596629 1.413276 18 H 4.602370 4.927889 6.007131 5.561849 2.972852 19 H 4.873215 2.432625 4.761587 5.932712 3.261828 16 17 18 19 16 O 0.000000 17 S 1.410045 0.000000 18 H 3.820747 2.821710 0.000000 19 H 5.280786 4.315047 3.729591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220753 0.7364482 0.6376164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9108722558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.115208913218E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394393 0.000376525 0.000352154 2 6 -0.000277092 0.000205039 0.000151137 3 6 -0.000483370 0.000185053 0.000224127 4 6 -0.000645691 0.000302900 0.000289124 5 1 0.000020723 0.000010494 -0.000018408 6 1 -0.000026322 0.000037041 0.000035769 7 6 0.000038662 0.000060429 -0.000082134 8 6 -0.000544069 0.000048866 0.000276129 9 1 -0.000050872 0.000032871 0.000016111 10 6 -0.000229183 -0.000072370 0.000060478 11 6 0.000073464 -0.000084431 -0.000176687 12 1 -0.000066985 -0.000003395 0.000043272 13 1 -0.000018966 -0.000015272 0.000005384 14 1 0.000034039 -0.000008454 -0.000030702 15 8 0.001418749 -0.000323702 -0.000176992 16 8 0.000195120 -0.000194845 -0.000342993 17 16 0.001073423 -0.000615761 -0.000700931 18 1 -0.000043241 0.000039573 0.000030753 19 1 -0.000073996 0.000019438 0.000044411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418749 RMS 0.000334033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623430 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.78251 # 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 0.453838 -0.522781 1.773279 2 6 0 -0.599059 -0.282205 0.967594 3 6 0 -0.918899 1.071799 0.445869 4 6 0 -0.165239 2.151706 0.718414 5 1 0 -1.223445 -2.378586 0.926314 6 1 0 0.692997 -1.505852 2.151757 7 6 0 -1.476622 -1.387641 0.549122 8 6 0 -2.096174 1.197630 -0.428177 9 1 0 0.726934 2.128347 1.330053 10 6 0 -2.857868 0.137709 -0.761240 11 6 0 -2.538711 -1.191787 -0.256455 12 1 0 -2.318051 2.198387 -0.800340 13 1 0 -3.724960 0.231612 -1.412503 14 1 0 -3.188983 -2.011413 -0.560489 15 8 0 2.063872 1.081520 -0.525071 16 8 0 1.822061 -1.445360 -1.190632 17 16 0 2.145918 -0.323356 -0.400984 18 1 0 1.093836 0.250635 2.173266 19 1 0 -0.373065 3.135624 0.321575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347441 0.000000 3 C 2.487793 1.485874 0.000000 4 C 2.940898 2.484796 1.344798 0.000000 5 H 2.640954 2.187779 3.496961 4.656884 0.000000 6 H 1.080218 2.137514 3.486051 4.021041 2.436417 7 C 2.444016 1.472149 2.523997 3.778274 1.090112 8 C 3.782695 2.525756 1.471654 2.439967 3.922451 9 H 2.701761 2.774959 2.146356 1.081953 4.927416 10 C 4.222254 2.875311 2.467637 3.673663 3.442516 11 C 3.677328 2.467364 2.870692 4.214580 2.130108 12 H 4.659576 3.497694 2.186290 2.635032 5.012802 13 H 5.308547 3.962338 3.468924 4.571562 4.305900 14 H 4.575220 3.468848 3.958817 5.301903 2.491734 15 O 3.232399 3.343500 3.136836 2.767759 4.988517 16 O 3.392338 3.445677 4.065352 4.531303 3.824588 17 S 2.762305 3.067507 3.472279 3.566571 4.163928 18 H 1.080629 2.145566 2.776565 2.704799 3.719876 19 H 4.021833 3.485680 2.138400 1.081095 5.612073 6 7 8 9 10 6 H 0.000000 7 C 2.699937 0.000000 8 C 4.663084 2.832416 0.000000 9 H 3.726090 4.222284 3.453628 0.000000 10 C 4.878062 2.439587 1.347048 4.602928 0.000000 11 C 4.042532 1.347348 2.436112 4.919831 1.457474 12 H 5.612725 3.922837 1.090528 3.716910 2.130569 13 H 5.936420 3.394846 2.134252 5.562246 1.088490 14 H 4.762525 2.133661 3.392594 6.003846 2.183727 15 O 3.967266 4.448116 4.162794 2.514902 5.016978 16 O 3.528457 3.729797 4.787411 4.508275 4.959054 17 S 3.166349 3.893353 4.506604 3.319767 5.037880 18 H 1.801771 3.453844 4.223798 2.090796 4.923417 19 H 5.101897 4.661495 2.699454 1.800454 4.041562 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 5.140414 4.530388 5.917808 6.095898 0.000000 16 O 4.466914 5.528992 5.799216 5.082131 2.624227 17 S 4.766636 5.142538 5.983174 5.597870 1.412729 18 H 4.602122 4.927174 6.006571 5.561727 2.985358 19 H 4.873462 2.433121 4.761881 5.932910 3.297698 16 17 18 19 16 O 0.000000 17 S 1.409724 0.000000 18 H 3.836993 2.839561 0.000000 19 H 5.300072 4.339575 3.728769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176948 0.7321058 0.6341636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5448712240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.116816470430E-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=6.23D-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 -0.000345692 0.000346743 0.000293212 2 6 -0.000246288 0.000188804 0.000121309 3 6 -0.000444168 0.000169958 0.000193886 4 6 -0.000586506 0.000276069 0.000239039 5 1 0.000020919 0.000011000 -0.000019560 6 1 -0.000021729 0.000034007 0.000029000 7 6 0.000047198 0.000056967 -0.000089336 8 6 -0.000511914 0.000043588 0.000258275 9 1 -0.000046720 0.000030664 0.000012924 10 6 -0.000228691 -0.000065440 0.000076058 11 6 0.000061404 -0.000072803 -0.000155038 12 1 -0.000062686 -0.000004703 0.000040927 13 1 -0.000020026 -0.000014074 0.000008299 14 1 0.000030842 -0.000006500 -0.000026807 15 8 0.001299753 -0.000312330 -0.000133815 16 8 0.000178573 -0.000161694 -0.000322275 17 16 0.000982378 -0.000573761 -0.000590706 18 1 -0.000039753 0.000036368 0.000027263 19 1 -0.000066895 0.000017140 0.000037345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299753 RMS 0.000303542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143263 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.04822 # 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 0.446898 -0.515688 1.779129 2 6 0 -0.603761 -0.278284 0.970015 3 6 0 -0.927766 1.075491 0.449728 4 6 0 -0.177303 2.157217 0.723126 5 1 0 -1.218183 -2.377495 0.921537 6 1 0 0.688201 -1.497890 2.158344 7 6 0 -1.475672 -1.386614 0.547080 8 6 0 -2.106570 1.198780 -0.422813 9 1 0 0.716693 2.134972 1.332118 10 6 0 -2.862977 0.136317 -0.759657 11 6 0 -2.537463 -1.193453 -0.259454 12 1 0 -2.333653 2.199815 -0.791041 13 1 0 -3.730639 0.228272 -1.410466 14 1 0 -3.183036 -2.015305 -0.567418 15 8 0 2.083713 1.077234 -0.526912 16 8 0 1.824785 -1.447790 -1.195628 17 16 0 2.153438 -0.328031 -0.405285 18 1 0 1.084971 0.259545 2.178586 19 1 0 -0.389512 3.141509 0.329674 --------------------------------------------------------------------- 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 2.940952 2.484852 1.344646 0.000000 5 H 2.640887 2.187819 3.497150 4.656868 0.000000 6 H 1.080162 2.137458 3.486116 4.021039 2.436738 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 2.701593 2.774621 2.146009 1.081940 4.926934 10 C 4.222063 2.875364 2.467732 3.673626 3.442530 11 C 3.677172 2.467455 2.870918 4.214595 2.130069 12 H 4.659528 3.497831 2.186351 2.635216 5.012880 13 H 5.308371 3.962405 3.469034 4.571569 4.305891 14 H 4.575102 3.468948 3.959021 5.301875 2.491750 15 O 3.245673 3.361657 3.165886 2.800206 4.993564 16 O 3.408308 3.457685 4.080524 4.548191 3.821831 17 S 2.778337 3.081569 3.492096 3.589167 4.162762 18 H 1.080597 2.145162 2.775937 2.704230 3.720037 19 H 4.021890 3.485818 2.138354 1.081049 5.612166 6 7 8 9 10 6 H 0.000000 7 C 2.700167 0.000000 8 C 4.663169 2.832488 0.000000 9 H 3.725741 4.221885 3.453556 0.000000 10 C 4.878137 2.439568 1.347013 4.602628 0.000000 11 C 4.042689 1.347296 2.436214 4.919456 1.457550 12 H 5.612797 3.922904 1.090518 3.717072 2.130538 13 H 5.936512 3.394807 2.134232 5.562017 1.088506 14 H 4.762769 2.133647 3.392644 6.003409 2.183774 15 O 3.973578 4.460183 4.193338 2.538414 5.040758 16 O 3.541674 3.732799 4.801784 4.522560 4.967351 17 S 3.176111 3.898466 4.525387 3.339040 5.050309 18 H 1.801781 3.453773 4.223194 2.090302 4.922880 19 H 5.101913 4.661642 2.699762 1.800473 4.041763 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 5.155853 4.565422 5.942061 6.107707 0.000000 16 O 4.468816 5.546289 5.806726 5.078877 2.624875 17 S 4.772292 5.164572 5.995183 5.599208 1.412241 18 H 4.601877 4.926492 6.006027 5.561597 2.997636 19 H 4.873670 2.433613 4.762159 5.933066 3.333439 16 17 18 19 16 O 0.000000 17 S 1.409438 0.000000 18 H 3.853263 2.857141 0.000000 19 H 5.318958 4.363996 3.728041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137377 0.7277894 0.6306687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1859352496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.118279672475E-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 -0.000303133 0.000318818 0.000242676 2 6 -0.000218477 0.000173409 0.000095209 3 6 -0.000407563 0.000155788 0.000166754 4 6 -0.000532045 0.000251277 0.000195245 5 1 0.000020788 0.000011620 -0.000020482 6 1 -0.000017878 0.000031278 0.000023291 7 6 0.000053494 0.000053668 -0.000094766 8 6 -0.000480804 0.000038840 0.000241674 9 1 -0.000042751 0.000028447 0.000009771 10 6 -0.000226728 -0.000059564 0.000088722 11 6 0.000050188 -0.000062171 -0.000135657 12 1 -0.000058492 -0.000005902 0.000038748 13 1 -0.000020686 -0.000013054 0.000010769 14 1 0.000027791 -0.000004756 -0.000023355 15 8 0.001189930 -0.000300426 -0.000095652 16 8 0.000164096 -0.000133185 -0.000300915 17 16 0.000899307 -0.000532330 -0.000497388 18 1 -0.000036562 0.000033230 0.000023963 19 1 -0.000060474 0.000015012 0.000031392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189930 RMS 0.000276119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786573 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.31392 # 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 0.440235 -0.508540 1.784452 2 6 0 -0.608338 -0.274318 0.972089 3 6 0 -0.936691 1.079190 0.453364 4 6 0 -0.189295 2.162730 0.727323 5 1 0 -1.212424 -2.376382 0.916158 6 1 0 0.683874 -1.489915 2.164164 7 6 0 -1.474510 -1.385556 0.544729 8 6 0 -2.117282 1.199922 -0.417296 9 1 0 0.706491 2.141732 1.333704 10 6 0 -2.868516 0.134951 -0.757657 11 6 0 -2.536337 -1.195065 -0.262314 12 1 0 -2.349725 2.201197 -0.781476 13 1 0 -3.737022 0.224965 -1.407636 14 1 0 -3.177232 -2.019128 -0.574074 15 8 0 2.103647 1.072787 -0.528308 16 8 0 1.827533 -1.450012 -1.200747 17 16 0 2.160999 -0.332817 -0.409248 18 1 0 1.076091 0.268561 2.183746 19 1 0 -0.405867 3.147301 0.337077 --------------------------------------------------------------------- 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 2.941006 2.484897 1.344512 0.000000 5 H 2.640842 2.187857 3.497311 4.656822 0.000000 6 H 1.080111 2.137412 3.486169 4.021039 2.437065 7 C 2.443833 1.472325 2.524395 3.778287 1.090131 8 C 3.782516 2.526002 1.471876 2.440140 3.922603 9 H 2.701482 2.774318 2.145704 1.081930 4.926452 10 C 4.221875 2.875401 2.467814 3.673592 3.442541 11 C 3.677030 2.467531 2.871115 4.214591 2.130036 12 H 4.659457 3.497942 2.186411 2.635415 5.012948 13 H 5.308194 3.962453 3.469131 4.571580 4.305882 14 H 4.574996 3.469035 3.959195 5.301824 2.491765 15 O 3.258281 3.379459 3.194899 2.832344 4.997957 16 O 3.423796 3.469429 4.095593 4.564751 3.818480 17 S 2.793604 3.095277 3.511915 3.611569 4.160870 18 H 1.080572 2.144791 2.775362 2.703747 3.720188 19 H 4.021934 3.485931 2.138312 1.081006 5.612214 6 7 8 9 10 6 H 0.000000 7 C 2.700386 0.000000 8 C 4.663221 2.832551 0.000000 9 H 3.725458 4.221494 3.453506 0.000000 10 C 4.878186 2.439550 1.346983 4.602351 0.000000 11 C 4.042832 1.347250 2.436307 4.919088 1.457618 12 H 5.612827 3.922960 1.090508 3.717255 2.130512 13 H 5.936572 3.394770 2.134215 5.561812 1.088521 14 H 4.762998 2.133634 3.392692 6.002973 2.183819 15 O 3.979021 4.471920 4.224302 2.561597 5.065031 16 O 3.554177 3.735550 4.816379 4.536606 4.976074 17 S 3.184843 3.903237 4.544561 3.358104 5.063222 18 H 1.801792 3.453700 4.222615 2.089962 4.922360 19 H 5.101917 4.661750 2.700056 1.800493 4.041947 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 5.171398 4.601079 5.967028 6.119618 0.000000 16 O 4.470908 5.563865 5.814862 5.075853 2.625438 17 S 4.778078 5.187139 6.007873 5.600672 1.411803 18 H 4.601635 4.925834 6.005495 5.561461 3.009633 19 H 4.873840 2.434104 4.762422 5.933182 3.369000 16 17 18 19 16 O 0.000000 17 S 1.409182 0.000000 18 H 3.869490 2.874422 0.000000 19 H 5.337440 4.388283 3.727402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102075 0.7235017 0.6271369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8344055061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.119612624791E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000265961 0.000292608 0.000199446 2 6 -0.000193636 0.000158863 0.000072684 3 6 -0.000373535 0.000142463 0.000142577 4 6 -0.000481534 0.000228218 0.000156569 5 1 0.000020346 0.000012331 -0.000021166 6 1 -0.000014665 0.000028812 0.000018490 7 6 0.000057634 0.000050565 -0.000098522 8 6 -0.000450971 0.000034591 0.000226508 9 1 -0.000038946 0.000026239 0.000006642 10 6 -0.000223372 -0.000054571 0.000098758 11 6 0.000040002 -0.000052486 -0.000118527 12 1 -0.000054440 -0.000007018 0.000036780 13 1 -0.000020960 -0.000012187 0.000012841 14 1 0.000024938 -0.000003193 -0.000020334 15 8 0.001088155 -0.000288082 -0.000062046 16 8 0.000151462 -0.000108517 -0.000279465 17 16 0.000823718 -0.000491859 -0.000418432 18 1 -0.000033640 0.000030183 0.000020888 19 1 -0.000054596 0.000013039 0.000026309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088155 RMS 0.000251370 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.57962 # 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 0.433837 -0.501355 1.789258 2 6 0 -0.612787 -0.270318 0.973814 3 6 0 -0.945658 1.082887 0.456769 4 6 0 -0.201179 2.168225 0.730978 5 1 0 -1.206199 -2.375240 0.910187 6 1 0 0.679987 -1.481941 2.169253 7 6 0 -1.473153 -1.384467 0.542075 8 6 0 -2.128304 1.201054 -0.411614 9 1 0 0.696417 2.148579 1.334710 10 6 0 -2.874483 0.133613 -0.755238 11 6 0 -2.535347 -1.196620 -0.265035 12 1 0 -2.366255 2.202532 -0.771623 13 1 0 -3.744105 0.221694 -1.404012 14 1 0 -3.171595 -2.022872 -0.580460 15 8 0 2.123636 1.068192 -0.529236 16 8 0 1.830314 -1.452029 -1.205968 17 16 0 2.168601 -0.337695 -0.412891 18 1 0 1.067217 0.277654 2.188717 19 1 0 -0.422101 3.152993 0.343788 --------------------------------------------------------------------- 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 2.941064 2.484931 1.344395 0.000000 5 H 2.640820 2.187894 3.497444 4.656743 0.000000 6 H 1.080063 2.137374 3.486211 4.021045 2.437402 7 C 2.443760 1.472398 2.524552 3.778257 1.090139 8 C 3.782406 2.526092 1.471973 2.440235 3.922667 9 H 2.701428 2.774045 2.145434 1.081922 4.925963 10 C 4.221685 2.875422 2.467883 3.673559 3.442551 11 C 3.676897 2.467595 2.871284 4.214566 2.130007 12 H 4.659360 3.498027 2.186470 2.635629 5.013005 13 H 5.308010 3.962485 3.469217 4.571596 4.305874 14 H 4.574901 3.469108 3.959341 5.301748 2.491782 15 O 3.270216 3.396878 3.223815 2.864083 5.001696 16 O 3.438795 3.480895 4.110537 4.580935 3.814557 17 S 2.808141 3.108635 3.531710 3.633721 4.158293 18 H 1.080552 2.144452 2.774835 2.703348 3.720336 19 H 4.021973 3.486023 2.138274 1.080967 5.612217 6 7 8 9 10 6 H 0.000000 7 C 2.700596 0.000000 8 C 4.663243 2.832607 0.000000 9 H 3.725240 4.221104 3.453476 0.000000 10 C 4.878208 2.439531 1.346956 4.602097 0.000000 11 C 4.042962 1.347209 2.436393 4.918724 1.457680 12 H 5.612815 3.923009 1.090498 3.717460 2.130491 13 H 5.936597 3.394736 2.134201 5.561629 1.088535 14 H 4.763215 2.133624 3.392737 6.002532 2.183861 15 O 3.983610 4.483317 4.255641 2.584276 5.089765 16 O 3.565987 3.738062 4.831201 4.550291 4.985232 17 S 3.192607 3.907693 4.564115 3.376832 5.076616 18 H 1.801805 3.453629 4.222054 2.089781 4.921851 19 H 5.101914 4.661821 2.700338 1.800514 4.042115 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 5.187032 4.637305 5.992677 6.131620 0.000000 16 O 4.473208 5.581726 5.823635 5.073087 2.625932 17 S 4.784010 5.210218 6.021240 5.602285 1.411410 18 H 4.601397 4.925190 6.004968 5.561320 3.021297 19 H 4.873973 2.434596 4.762671 5.933256 3.404312 16 17 18 19 16 O 0.000000 17 S 1.408953 0.000000 18 H 3.885615 2.891378 0.000000 19 H 5.355497 4.412392 3.726849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071078 0.7192443 0.6235731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4905757288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.120827620535E-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 -0.000233530 0.000267983 0.000162580 2 6 -0.000171603 0.000145153 0.000053443 3 6 -0.000341976 0.000129919 0.000121063 4 6 -0.000434383 0.000206664 0.000122068 5 1 0.000019631 0.000013106 -0.000021642 6 1 -0.000011998 0.000026570 0.000014463 7 6 0.000059824 0.000047636 -0.000100817 8 6 -0.000422510 0.000030795 0.000212817 9 1 -0.000035317 0.000024052 0.000003544 10 6 -0.000218789 -0.000050294 0.000106531 11 6 0.000030866 -0.000043680 -0.000103477 12 1 -0.000050535 -0.000008087 0.000035043 13 1 -0.000020889 -0.000011453 0.000014576 14 1 0.000022302 -0.000001783 -0.000017711 15 8 0.000993527 -0.000275352 -0.000032537 16 8 0.000140475 -0.000087008 -0.000258335 17 16 0.000755022 -0.000452680 -0.000351575 18 1 -0.000030961 0.000027249 0.000018054 19 1 -0.000049158 0.000011209 0.000021911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993527 RMS 0.000228958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518039 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84532 # 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 0.427690 -0.494151 1.793564 2 6 0 -0.617110 -0.266297 0.975193 3 6 0 -0.954647 1.086573 0.459936 4 6 0 -0.212908 2.173679 0.734049 5 1 0 -1.199542 -2.374067 0.903634 6 1 0 0.676506 -1.473981 2.173645 7 6 0 -1.471618 -1.383347 0.539121 8 6 0 -2.139632 1.202175 -0.405751 9 1 0 0.686563 2.155464 1.335019 10 6 0 -2.880877 0.132304 -0.752396 11 6 0 -2.534505 -1.198116 -0.267622 12 1 0 -2.383238 2.203823 -0.761449 13 1 0 -3.751886 0.218462 -1.399588 14 1 0 -3.166142 -2.026528 -0.586589 15 8 0 2.143640 1.063464 -0.529671 16 8 0 1.833142 -1.453842 -1.211271 17 16 0 2.176249 -0.342646 -0.416231 18 1 0 1.058365 0.286795 2.193475 19 1 0 -0.438171 3.158571 0.349790 --------------------------------------------------------------------- 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 2.941132 2.484958 1.344291 0.000000 5 H 2.640821 2.187931 3.497551 4.656630 0.000000 6 H 1.080018 2.137342 3.486244 4.021060 2.437753 7 C 2.443699 1.472463 2.524685 3.778199 1.090147 8 C 3.782281 2.526161 1.472062 2.440334 3.922724 9 H 2.701433 2.773799 2.145197 1.081917 4.925458 10 C 4.221489 2.875429 2.467942 3.673526 3.442560 11 C 3.676771 2.467647 2.871427 4.214518 2.129982 12 H 4.659235 3.498089 2.186527 2.635860 5.013054 13 H 5.307814 3.962499 3.469292 4.571614 4.305868 14 H 4.574815 3.469171 3.959459 5.301643 2.491800 15 O 3.281474 3.413886 3.252574 2.895321 5.004782 16 O 3.453307 3.492079 4.125337 4.596683 3.810092 17 S 2.821987 3.121658 3.551458 3.655559 4.155078 18 H 1.080536 2.144140 2.774351 2.703034 3.720486 19 H 4.022012 3.486097 2.138237 1.080930 5.612175 6 7 8 9 10 6 H 0.000000 7 C 2.700800 0.000000 8 C 4.663232 2.832658 0.000000 9 H 3.725086 4.220709 3.453464 0.000000 10 C 4.878201 2.439514 1.346934 4.601859 0.000000 11 C 4.043078 1.347172 2.436473 4.918357 1.457737 12 H 5.612759 3.923051 1.090488 3.717687 2.130474 13 H 5.936583 3.394703 2.134190 5.561464 1.088548 14 H 4.763418 2.133616 3.392779 6.002080 2.183901 15 O 3.987359 4.494363 4.287309 2.606263 5.114923 16 O 3.577131 3.740358 4.846258 4.563477 4.994837 17 S 3.199470 3.911866 4.584039 3.395085 5.090493 18 H 1.801817 3.453560 4.221502 2.089762 4.921347 19 H 5.101911 4.661854 2.700610 1.800535 4.042266 11 12 13 14 15 11 C 0.000000 12 H 3.440921 0.000000 13 H 2.184046 2.494410 0.000000 14 H 1.089482 4.305739 2.458463 0.000000 15 O 5.202735 4.674052 6.018971 6.143702 0.000000 16 O 4.475735 5.599885 5.833061 5.070605 2.626369 17 S 4.790106 5.233795 6.035282 5.604072 1.411056 18 H 4.601160 4.924551 6.004439 5.561176 3.032583 19 H 4.874068 2.435093 4.762906 5.933286 3.439284 16 17 18 19 16 O 0.000000 17 S 1.408746 0.000000 18 H 3.901588 2.907994 0.000000 19 H 5.373093 4.436272 3.726378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044428 0.7150177 0.6199820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1547124541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 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) = -0.121935436463E-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 -0.000205303 0.000244843 0.000131261 2 6 -0.000152124 0.000132211 0.000037111 3 6 -0.000312712 0.000118123 0.000101896 4 6 -0.000390178 0.000186429 0.000090987 5 1 0.000018683 0.000013931 -0.000021942 6 1 -0.000009801 0.000024515 0.000011097 7 6 0.000060342 0.000044843 -0.000101922 8 6 -0.000395420 0.000027419 0.000200538 9 1 -0.000031886 0.000021902 0.000000481 10 6 -0.000213230 -0.000046631 0.000112447 11 6 0.000022705 -0.000035640 -0.000090289 12 1 -0.000046778 -0.000009133 0.000033547 13 1 -0.000020519 -0.000010833 0.000016045 14 1 0.000019883 -0.000000502 -0.000015439 15 8 0.000905351 -0.000262285 -0.000006675 16 8 0.000130962 -0.000068111 -0.000237854 17 16 0.000692616 -0.000415033 -0.000294822 18 1 -0.000028509 0.000024440 0.000015472 19 1 -0.000044083 0.000009511 0.000018060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905351 RMS 0.000208598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010657927 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.11102 # 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 0.421775 -0.486950 1.797385 2 6 0 -0.621310 -0.262267 0.976229 3 6 0 -0.963643 1.090235 0.462856 4 6 0 -0.224428 2.179068 0.736486 5 1 0 -1.192488 -2.372858 0.896504 6 1 0 0.673395 -1.466052 2.177377 7 6 0 -1.469928 -1.382199 0.535872 8 6 0 -2.151266 1.203285 -0.399686 9 1 0 0.677032 2.162333 1.334505 10 6 0 -2.887700 0.131028 -0.749124 11 6 0 -2.533822 -1.199550 -0.270077 12 1 0 -2.400672 2.205073 -0.750911 13 1 0 -3.760366 0.215274 -1.394354 14 1 0 -3.160892 -2.030087 -0.592475 15 8 0 2.163617 1.058617 -0.529588 16 8 0 1.836029 -1.455447 -1.216640 17 16 0 2.183949 -0.347653 -0.419281 18 1 0 1.049546 0.295955 2.198006 19 1 0 -0.454026 3.164018 0.355049 --------------------------------------------------------------------- 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 2.941214 2.484976 1.344198 0.000000 5 H 2.640849 2.187967 3.497633 4.656477 0.000000 6 H 1.079976 2.137315 3.486270 4.021089 2.438125 7 C 2.443650 1.472520 2.524794 3.778113 1.090154 8 C 3.782136 2.526212 1.472144 2.440439 3.922775 9 H 2.701502 2.773578 2.144989 1.081914 4.924927 10 C 4.221283 2.875422 2.467989 3.673489 3.442569 11 C 3.676649 2.467688 2.871545 4.214443 2.129962 12 H 4.659078 3.498129 2.186584 2.636108 5.013097 13 H 5.307600 3.962497 3.469358 4.571632 4.305863 14 H 4.574736 3.469222 3.959551 5.301504 2.491820 15 O 3.292050 3.430457 3.281112 2.925938 5.007215 16 O 3.467340 3.502980 4.139972 4.611929 3.805120 17 S 2.835184 3.134361 3.571137 3.677010 4.151274 18 H 1.080525 2.143854 2.773906 2.702807 3.720644 19 H 4.022056 3.486155 2.138202 1.080896 5.612085 6 7 8 9 10 6 H 0.000000 7 C 2.701000 0.000000 8 C 4.663188 2.832705 0.000000 9 H 3.725000 4.220303 3.453470 0.000000 10 C 4.878162 2.439497 1.346914 4.601633 0.000000 11 C 4.043178 1.347139 2.436548 4.917980 1.457791 12 H 5.612657 3.923087 1.090478 3.717936 2.130461 13 H 5.936527 3.394672 2.134182 5.561314 1.088561 14 H 4.763609 2.133609 3.392817 6.001608 2.183939 15 O 3.990285 4.505046 4.319261 2.627350 5.140469 16 O 3.587643 3.742461 4.861562 4.576019 5.004907 17 S 3.205498 3.915791 4.604333 3.412711 5.104856 18 H 1.801828 3.453497 4.220953 2.089920 4.920842 19 H 5.101912 4.661850 2.700874 1.800556 4.042400 11 12 13 14 15 11 C 0.000000 12 H 3.440987 0.000000 13 H 2.184065 2.494411 0.000000 14 H 1.089472 4.305766 2.458460 0.000000 15 O 5.218486 4.711272 6.045876 6.155847 0.000000 16 O 4.478511 5.618358 5.843160 5.068433 2.626761 17 S 4.796389 5.257865 6.050003 5.606060 1.410737 18 H 4.600923 4.923906 6.003900 5.561029 3.043448 19 H 4.874122 2.435601 4.763127 5.933267 3.473810 16 17 18 19 16 O 0.000000 17 S 1.408559 0.000000 18 H 3.917369 2.924260 0.000000 19 H 5.390178 4.459859 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022189 0.7108221 0.6163685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8270819013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.122945637398E-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=2.08D-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 -0.000180806 0.000223092 0.000104764 2 6 -0.000134924 0.000119984 0.000023287 3 6 -0.000285568 0.000107057 0.000084731 4 6 -0.000348617 0.000167367 0.000062754 5 1 0.000017549 0.000014793 -0.000022114 6 1 -0.000008010 0.000022623 0.000008299 7 6 0.000059465 0.000042146 -0.000102117 8 6 -0.000369656 0.000024431 0.000189590 9 1 -0.000028687 0.000019798 -0.000002553 10 6 -0.000206974 -0.000043487 0.000116916 11 6 0.000015409 -0.000028277 -0.000078712 12 1 -0.000043153 -0.000010182 0.000032274 13 1 -0.000019892 -0.000010317 0.000017314 14 1 0.000017658 0.000000671 -0.000013471 15 8 0.000823132 -0.000248941 0.000015956 16 8 0.000122767 -0.000051375 -0.000218242 17 16 0.000635910 -0.000379094 -0.000246477 18 1 -0.000026276 0.000021768 0.000013147 19 1 -0.000039327 0.000007943 0.000014653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823132 RMS 0.000190065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012021316 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.37672 # 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 0.416074 -0.479773 1.800740 2 6 0 -0.625391 -0.258241 0.976924 3 6 0 -0.972623 1.093862 0.465518 4 6 0 -0.235680 2.184362 0.738228 5 1 0 -1.185072 -2.371615 0.888797 6 1 0 0.670612 -1.458172 2.180485 7 6 0 -1.468103 -1.381023 0.532328 8 6 0 -2.163205 1.204384 -0.393395 9 1 0 0.667933 2.169130 1.333028 10 6 0 -2.894958 0.129787 -0.745408 11 6 0 -2.533313 -1.200920 -0.272405 12 1 0 -2.418558 2.206285 -0.739961 13 1 0 -3.769552 0.212140 -1.388286 14 1 0 -3.155867 -2.033541 -0.598131 15 8 0 2.183520 1.053669 -0.528958 16 8 0 1.838992 -1.456837 -1.222065 17 16 0 2.191707 -0.352697 -0.422050 18 1 0 1.040763 0.305101 2.202301 19 1 0 -0.469601 3.169313 0.359517 --------------------------------------------------------------------- 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 2.941315 2.484987 1.344115 0.000000 5 H 2.640905 2.188003 3.497689 4.656280 0.000000 6 H 1.079936 2.137292 3.486289 4.021135 2.438524 7 C 2.443613 1.472572 2.524880 3.777993 1.090160 8 C 3.781969 2.526246 1.472220 2.440548 3.922822 9 H 2.701643 2.773378 2.144807 1.081913 4.924361 10 C 4.221062 2.875400 2.468026 3.673446 3.442579 11 C 3.676529 2.467718 2.871638 4.214336 2.129946 12 H 4.658885 3.498147 2.186640 2.636376 5.013134 13 H 5.307363 3.962478 3.469414 4.571649 4.305861 14 H 4.574663 3.469264 3.959615 5.301325 2.491843 15 O 3.301939 3.446560 3.309356 2.955800 5.008993 16 O 3.480905 3.513598 4.154417 4.626591 3.799674 17 S 2.847774 3.146759 3.590724 3.697989 4.146925 18 H 1.080517 2.143589 2.773496 2.702673 3.720813 19 H 4.022110 3.486200 2.138168 1.080864 5.611944 6 7 8 9 10 6 H 0.000000 7 C 2.701199 0.000000 8 C 4.663109 2.832748 0.000000 9 H 3.724985 4.219876 3.453493 0.000000 10 C 4.878089 2.439482 1.346898 4.601413 0.000000 11 C 4.043264 1.347110 2.436617 4.917583 1.457841 12 H 5.612506 3.923119 1.090467 3.718211 2.130453 13 H 5.936424 3.394643 2.134177 5.561172 1.088573 14 H 4.763790 2.133604 3.392853 6.001105 2.183976 15 O 3.992408 4.515352 4.351449 2.647309 5.166367 16 O 3.597563 3.744399 4.877128 4.587757 5.015462 17 S 3.210762 3.919503 4.624995 3.429547 5.119718 18 H 1.801839 3.453438 4.220398 2.090273 4.920327 19 H 5.101924 4.661805 2.701132 1.800576 4.042515 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 5.234262 4.748913 6.073359 6.168039 0.000000 16 O 4.481562 5.637165 5.853963 5.066607 2.627116 17 S 4.802883 5.282424 6.065415 5.608279 1.410448 18 H 4.600684 4.923242 6.003340 5.560879 3.053854 19 H 4.874132 2.436126 4.763335 5.933195 3.507761 16 17 18 19 16 O 0.000000 17 S 1.408388 0.000000 18 H 3.932923 2.940168 0.000000 19 H 5.406687 4.483075 3.725689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004451 0.7066573 0.6127372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5079830182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000534 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) = -0.123866861061E-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=1.45D-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 -0.000159618 0.000202666 0.000082432 2 6 -0.000119745 0.000108426 0.000011621 3 6 -0.000260360 0.000096741 0.000069258 4 6 -0.000309507 0.000149333 0.000036904 5 1 0.000016268 0.000015689 -0.000022203 6 1 -0.000006573 0.000020869 0.000005993 7 6 0.000057457 0.000039505 -0.000101675 8 6 -0.000345155 0.000021820 0.000179883 9 1 -0.000025775 0.000017748 -0.000005556 10 6 -0.000200296 -0.000040816 0.000120295 11 6 0.000008844 -0.000021495 -0.000068494 12 1 -0.000039646 -0.000011248 0.000031216 13 1 -0.000019047 -0.000009896 0.000018454 14 1 0.000015612 0.000001743 -0.000011772 15 8 0.000746519 -0.000235370 0.000035745 16 8 0.000115769 -0.000036432 -0.000199638 17 16 0.000584356 -0.000345020 -0.000205138 18 1 -0.000024247 0.000019238 0.000011068 19 1 -0.000034855 0.000006499 0.000011607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746519 RMS 0.000173187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642803 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.64242 # 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 0.410565 -0.472645 1.803647 2 6 0 -0.629358 -0.254238 0.977278 3 6 0 -0.981565 1.097438 0.467907 4 6 0 -0.246594 2.189530 0.739198 5 1 0 -1.177327 -2.370339 0.880505 6 1 0 0.668113 -1.450363 2.183008 7 6 0 -1.466164 -1.379826 0.528487 8 6 0 -2.175448 1.205472 -0.386852 9 1 0 0.659384 2.175794 1.330432 10 6 0 -2.902659 0.128589 -0.741228 11 6 0 -2.532997 -1.202221 -0.274607 12 1 0 -2.436895 2.207462 -0.728547 13 1 0 -3.779461 0.209071 -1.381349 14 1 0 -3.151092 -2.036877 -0.603568 15 8 0 2.203299 1.048640 -0.527749 16 8 0 1.842051 -1.458001 -1.227535 17 16 0 2.199530 -0.357759 -0.424545 18 1 0 1.032018 0.314200 2.206356 19 1 0 -0.484817 3.174427 0.363128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346115 0.000000 3 C 2.487446 1.486787 0.000000 4 C 2.941442 2.484992 1.344041 0.000000 5 H 2.640992 2.188041 3.497719 4.656032 0.000000 6 H 1.079898 2.137272 3.486302 4.021205 2.438959 7 C 2.443588 1.472619 2.524944 3.777836 1.090165 8 C 3.781775 2.526262 1.472291 2.440663 3.922864 9 H 2.701865 2.773199 2.144649 1.081917 4.923746 10 C 4.220820 2.875364 2.468051 3.673393 3.442590 11 C 3.676408 2.467737 2.871706 4.214191 2.129935 12 H 4.658649 3.498142 2.186696 2.636668 5.013165 13 H 5.307095 3.962439 3.469461 4.571661 4.305861 14 H 4.574594 3.469297 3.959651 5.301098 2.491870 15 O 3.311134 3.462158 3.337225 2.984754 5.010113 16 O 3.494015 3.523933 4.168645 4.640577 3.793789 17 S 2.859796 3.158865 3.610185 3.718400 4.142077 18 H 1.080511 2.143344 2.773119 2.702640 3.721000 19 H 4.022181 3.486232 2.138135 1.080834 5.611745 6 7 8 9 10 6 H 0.000000 7 C 2.701398 0.000000 8 C 4.662991 2.832789 0.000000 9 H 3.725048 4.219420 3.453530 0.000000 10 C 4.877977 2.439469 1.346883 4.601193 0.000000 11 C 4.043334 1.347084 2.436683 4.917157 1.457888 12 H 5.612300 3.923148 1.090456 3.718514 2.130449 13 H 5.936268 3.394615 2.134173 5.561035 1.088584 14 H 4.763962 2.133600 3.392885 6.000557 2.184012 15 O 3.993748 4.525267 4.383820 2.665893 5.192578 16 O 3.606937 3.746199 4.892968 4.598517 5.026533 17 S 3.215331 3.923034 4.646025 3.445415 5.135090 18 H 1.801848 3.453387 4.219827 2.090845 4.919796 19 H 5.101950 4.661717 2.701387 1.800595 4.042610 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 5.250043 4.786918 6.101387 6.180265 0.000000 16 O 4.484923 5.656323 5.865508 5.065167 2.627442 17 S 4.809616 5.307468 6.081538 5.610762 1.410186 18 H 4.600439 4.922546 6.002751 5.560724 3.063761 19 H 4.874094 2.436675 4.763530 5.933061 3.540988 16 17 18 19 16 O 0.000000 17 S 1.408232 0.000000 18 H 3.948222 2.955715 0.000000 19 H 5.422537 4.505828 3.725477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991345 0.7025238 0.6090934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1977841612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.124707064580E-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 -0.000141376 0.000183507 0.000063694 2 6 -0.000106325 0.000097488 0.000001758 3 6 -0.000236947 0.000087244 0.000055213 4 6 -0.000272739 0.000132188 0.000013080 5 1 0.000014868 0.000016623 -0.000022247 6 1 -0.000005434 0.000019233 0.000004108 7 6 0.000054531 0.000036888 -0.000100840 8 6 -0.000321850 0.000019589 0.000171357 9 1 -0.000023205 0.000015751 -0.000008548 10 6 -0.000193431 -0.000038593 0.000122881 11 6 0.000002898 -0.000015221 -0.000059414 12 1 -0.000036237 -0.000012343 0.000030363 13 1 -0.000018008 -0.000009568 0.000019527 14 1 0.000013710 0.000002725 -0.000010292 15 8 0.000675280 -0.000221630 0.000053039 16 8 0.000109858 -0.000022990 -0.000182132 17 16 0.000537468 -0.000312925 -0.000169637 18 1 -0.000022417 0.000016856 0.000009224 19 1 -0.000030642 0.000005178 0.000008865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675280 RMS 0.000157832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015571973 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.90811 # 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 0.405226 -0.465594 1.806123 2 6 0 -0.633212 -0.250275 0.977286 3 6 0 -0.990441 1.100947 0.470000 4 6 0 -0.257090 2.194533 0.739312 5 1 0 -1.169287 -2.369036 0.871613 6 1 0 0.665849 -1.442651 2.184985 7 6 0 -1.464133 -1.378612 0.524343 8 6 0 -2.187994 1.206548 -0.380030 9 1 0 0.651511 2.182262 1.326553 10 6 0 -2.910816 0.127438 -0.736558 11 6 0 -2.532895 -1.203448 -0.276680 12 1 0 -2.455676 2.208609 -0.716617 13 1 0 -3.790115 0.206082 -1.373493 14 1 0 -3.146602 -2.040082 -0.608791 15 8 0 2.222895 1.043555 -0.525927 16 8 0 1.845225 -1.458922 -1.233039 17 16 0 2.207422 -0.362817 -0.426766 18 1 0 1.023309 0.323212 2.210171 19 1 0 -0.499582 3.179331 0.365799 --------------------------------------------------------------------- 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 2.941602 2.484992 1.343973 0.000000 5 H 2.641116 2.188079 3.497722 4.655724 0.000000 6 H 1.079862 2.137254 3.486310 4.021305 2.439439 7 C 2.443576 1.472662 2.524985 3.777636 1.090169 8 C 3.781549 2.526260 1.472357 2.440785 3.922903 9 H 2.702181 2.773037 2.144512 1.081924 4.923067 10 C 4.220551 2.875311 2.468065 3.673328 3.442604 11 C 3.676282 2.467746 2.871747 4.214001 2.129929 12 H 4.658362 3.498113 2.186753 2.636988 5.013192 13 H 5.306787 3.962381 3.469499 4.571667 4.305864 14 H 4.574528 3.469320 3.959657 5.300814 2.491903 15 O 3.319625 3.477210 3.364623 3.012625 5.010569 16 O 3.506681 3.533980 4.182615 4.653776 3.787500 17 S 2.871284 3.170683 3.629479 3.738128 4.136771 18 H 1.080507 2.143117 2.772770 2.702719 3.721211 19 H 4.022274 3.486255 2.138103 1.080806 5.611482 6 7 8 9 10 6 H 0.000000 7 C 2.701602 0.000000 8 C 4.662829 2.832829 0.000000 9 H 3.725198 4.218923 3.453582 0.000000 10 C 4.877820 2.439458 1.346871 4.600967 0.000000 11 C 4.043387 1.347061 2.436744 4.916689 1.457934 12 H 5.612032 3.923174 1.090445 3.718850 2.130451 13 H 5.936051 3.394588 2.134172 5.560896 1.088594 14 H 4.764126 2.133598 3.392914 5.999950 2.184047 15 O 3.994327 4.534770 4.416310 2.682831 5.219064 16 O 3.615810 3.747892 4.909094 4.608110 5.038151 17 S 3.219275 3.926419 4.667416 3.460117 5.150989 18 H 1.801855 3.453344 4.219228 2.091669 4.919236 19 H 5.101998 4.661582 2.701642 1.800614 4.042684 11 12 13 14 15 11 C 0.000000 12 H 3.441169 0.000000 13 H 2.184119 2.494459 0.000000 14 H 1.089445 4.305853 2.458481 0.000000 15 O 5.265804 4.825219 6.129928 6.192510 0.000000 16 O 4.488633 5.675845 5.877841 5.064165 2.627743 17 S 4.816617 5.332985 6.098392 5.613548 1.409948 18 H 4.600185 4.921802 6.002117 5.560563 3.073130 19 H 4.874002 2.437259 4.763712 5.932859 3.573318 16 17 18 19 16 O 0.000000 17 S 1.408087 0.000000 18 H 3.963237 2.970892 0.000000 19 H 5.437628 4.528007 3.725362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983038 0.6984227 0.6054433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8969599213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.125473727501E-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 -0.000125734 0.000165573 0.000048034 2 6 -0.000094474 0.000087153 -0.000006588 3 6 -0.000215195 0.000078655 0.000042385 4 6 -0.000238258 0.000115782 -0.000009008 5 1 0.000013378 0.000017596 -0.000022286 6 1 -0.000004551 0.000017693 0.000002582 7 6 0.000050862 0.000034286 -0.000099807 8 6 -0.000299652 0.000017737 0.000163943 9 1 -0.000021048 0.000013801 -0.000011552 10 6 -0.000186608 -0.000036798 0.000124948 11 6 -0.000002526 -0.000009390 -0.000051273 12 1 -0.000032915 -0.000013472 0.000029708 13 1 -0.000016789 -0.000009328 0.000020588 14 1 0.000011935 0.000003614 -0.000009011 15 8 0.000609241 -0.000207784 0.000068156 16 8 0.000104928 -0.000010834 -0.000165791 17 16 0.000494855 -0.000282885 -0.000138999 18 1 -0.000020770 0.000014625 0.000007596 19 1 -0.000026678 0.000003975 0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609241 RMS 0.000143908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017870462 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.17380 # 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 0.400034 -0.458655 1.808186 2 6 0 -0.636954 -0.246377 0.976944 3 6 0 -0.999214 1.104367 0.471771 4 6 0 -0.267079 2.199331 0.738471 5 1 0 -1.160989 -2.367713 0.862102 6 1 0 0.663771 -1.435068 2.186451 7 6 0 -1.462034 -1.377391 0.519889 8 6 0 -2.200833 1.207612 -0.372903 9 1 0 0.644447 2.188459 1.321211 10 6 0 -2.919444 0.126346 -0.731366 11 6 0 -2.533035 -1.204598 -0.278619 12 1 0 -2.474887 2.209727 -0.704116 13 1 0 -3.801538 0.203194 -1.364660 14 1 0 -3.142437 -2.043139 -0.613803 15 8 0 2.242243 1.038442 -0.523453 16 8 0 1.848536 -1.459582 -1.238569 17 16 0 2.215386 -0.367847 -0.428713 18 1 0 1.014631 0.332092 2.213747 19 1 0 -0.513790 3.183987 0.367433 --------------------------------------------------------------------- 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 2.941805 2.484987 1.343911 0.000000 5 H 2.641282 2.188120 3.497695 4.655346 0.000000 6 H 1.079827 2.137237 3.486313 4.021441 2.439974 7 C 2.443579 1.472701 2.525003 3.777384 1.090172 8 C 3.781282 2.526239 1.472420 2.440914 3.922940 9 H 2.702608 2.772892 2.144394 1.081935 4.922304 10 C 4.220247 2.875241 2.468066 3.673245 3.442621 11 C 3.676150 2.467742 2.871761 4.213758 2.129928 12 H 4.658013 3.498057 2.186811 2.637343 5.013215 13 H 5.306430 3.962299 3.469526 4.571665 4.305872 14 H 4.574463 3.469333 3.959630 5.300460 2.491943 15 O 3.327397 3.491665 3.391440 3.039213 5.010354 16 O 3.518910 3.543730 4.196281 4.666064 3.780841 17 S 2.882267 3.182211 3.648553 3.757041 4.131050 18 H 1.080505 2.142905 2.772447 2.702924 3.721453 19 H 4.022398 3.486269 2.138070 1.080779 5.611144 6 7 8 9 10 6 H 0.000000 7 C 2.701814 0.000000 8 C 4.662618 2.832868 0.000000 9 H 3.725448 4.218371 3.453650 0.000000 10 C 4.877613 2.439449 1.346861 4.600728 0.000000 11 C 4.043421 1.347040 2.436802 4.916165 1.457980 12 H 5.611692 3.923197 1.090433 3.719226 2.130458 13 H 5.935763 3.394563 2.134173 5.560752 1.088603 14 H 4.764283 2.133597 3.392938 5.999265 2.184082 15 O 3.994171 4.543839 4.448844 2.697828 5.245776 16 O 3.624228 3.749507 4.925514 4.616330 5.050352 17 S 3.222661 3.929687 4.689155 3.473439 5.167428 18 H 1.801861 3.453310 4.218589 2.092786 4.918635 19 H 5.102073 4.661392 2.701901 1.800634 4.042734 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 5.281520 4.863729 6.158941 6.204763 0.000000 16 O 4.492737 5.695740 5.891015 5.063663 2.628026 17 S 4.823918 5.358955 6.116000 5.616683 1.409733 18 H 4.599917 4.920993 6.001424 5.560393 3.081919 19 H 4.873850 2.437889 4.763881 5.932576 3.604548 16 17 18 19 16 O 0.000000 17 S 1.407953 0.000000 18 H 3.977936 2.985686 0.000000 19 H 5.451840 4.549481 3.725352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979739 0.6943566 0.6017944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6061292351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.126174007912E-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 -0.000112391 0.000148834 0.000034985 2 6 -0.000083985 0.000077418 -0.000013663 3 6 -0.000194984 0.000071111 0.000030597 4 6 -0.000206061 0.000099940 -0.000029603 5 1 0.000011807 0.000018611 -0.000022339 6 1 -0.000003881 0.000016234 0.000001363 7 6 0.000046570 0.000031668 -0.000098772 8 6 -0.000278507 0.000016299 0.000157634 9 1 -0.000019383 0.000011883 -0.000014595 10 6 -0.000179992 -0.000035426 0.000126687 11 6 -0.000007491 -0.000003949 -0.000043895 12 1 -0.000029658 -0.000014634 0.000029238 13 1 -0.000015387 -0.000009182 0.000021688 14 1 0.000010264 0.000004409 -0.000007891 15 8 0.000548270 -0.000193927 0.000081389 16 8 0.000100904 0.000000243 -0.000150619 17 16 0.000456162 -0.000254968 -0.000112463 18 1 -0.000019299 0.000012546 0.000006166 19 1 -0.000022957 0.000002890 0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548270 RMS 0.000131347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020618762 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.43947 # 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 0.394968 -0.451869 1.809848 2 6 0 -0.640583 -0.242570 0.976241 3 6 0 -1.007844 1.107675 0.473189 4 6 0 -0.276461 2.203874 0.736568 5 1 0 -1.152473 -2.366383 0.851952 6 1 0 0.661827 -1.427656 2.187442 7 6 0 -1.459892 -1.376173 0.515118 8 6 0 -2.213949 1.208662 -0.365445 9 1 0 0.638332 2.194305 1.314222 10 6 0 -2.928555 0.125323 -0.725618 11 6 0 -2.533447 -1.205662 -0.280416 12 1 0 -2.494498 2.210821 -0.690996 13 1 0 -3.813756 0.200430 -1.354785 14 1 0 -3.138648 -2.046029 -0.618595 15 8 0 2.261265 1.033335 -0.520290 16 8 0 1.852005 -1.459958 -1.244113 17 16 0 2.223418 -0.372822 -0.430377 18 1 0 1.005985 0.340788 2.217086 19 1 0 -0.527318 3.188352 0.367920 --------------------------------------------------------------------- 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 2.942060 2.484978 1.343853 0.000000 5 H 2.641497 2.188163 3.497635 4.654885 0.000000 6 H 1.079793 2.137220 3.486311 4.021621 2.440579 7 C 2.443598 1.472737 2.524996 3.777073 1.090174 8 C 3.780967 2.526198 1.472479 2.441053 3.922975 9 H 2.703166 2.772764 2.144293 1.081952 4.921438 10 C 4.219898 2.875150 2.468053 3.673141 3.442643 11 C 3.676006 2.467725 2.871744 4.213452 2.129934 12 H 4.657591 3.497972 2.186870 2.637741 5.013234 13 H 5.306011 3.962191 3.469543 4.571652 4.305884 14 H 4.574399 3.469336 3.959567 5.300024 2.491993 15 O 3.334432 3.505462 3.417543 3.064295 5.009465 16 O 3.530705 3.553169 4.209585 4.677299 3.773856 17 S 2.892764 3.193438 3.667336 3.774986 4.124960 18 H 1.080503 2.142706 2.772146 2.703274 3.721734 19 H 4.022558 3.486275 2.138038 1.080753 5.610720 6 7 8 9 10 6 H 0.000000 7 C 2.702038 0.000000 8 C 4.662348 2.832907 0.000000 9 H 3.725812 4.217751 3.453733 0.000000 10 C 4.877346 2.439444 1.346852 4.600469 0.000000 11 C 4.043437 1.347022 2.436857 4.915570 1.458025 12 H 5.611267 3.923219 1.090420 3.719649 2.130471 13 H 5.935392 3.394538 2.134176 5.560595 1.088611 14 H 4.764435 2.133597 3.392958 5.998482 2.184116 15 O 3.993307 4.552451 4.481323 2.710572 5.272654 16 O 3.632237 3.751077 4.942224 4.622956 5.063172 17 S 3.225557 3.932867 4.711214 3.485150 5.184414 18 H 1.801865 3.453287 4.217895 2.094245 4.917980 19 H 5.102182 4.661142 2.702170 1.800654 4.042760 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 5.297161 4.902336 6.188376 6.217010 0.000000 16 O 4.497285 5.716000 5.905082 5.063732 2.628293 17 S 4.831550 5.385338 6.134380 5.620214 1.409537 18 H 4.599630 4.920096 6.000655 5.560213 3.090077 19 H 4.873628 2.438579 4.764039 5.932200 3.634448 16 17 18 19 16 O 0.000000 17 S 1.407828 0.000000 18 H 3.992285 3.000074 0.000000 19 H 5.465035 4.570097 3.725460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981684 0.6903302 0.5981562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3260839027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.126814854823E-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 -0.000101069 0.000133258 0.000024134 2 6 -0.000074696 0.000068298 -0.000019683 3 6 -0.000176206 0.000064780 0.000019711 4 6 -0.000176191 0.000084469 -0.000048901 5 1 0.000010177 0.000019658 -0.000022429 6 1 -0.000003385 0.000014840 0.000000406 7 6 0.000041723 0.000029040 -0.000097863 8 6 -0.000258332 0.000015284 0.000152405 9 1 -0.000018287 0.000009974 -0.000017716 10 6 -0.000173730 -0.000034446 0.000128263 11 6 -0.000012036 0.000001122 -0.000037128 12 1 -0.000026452 -0.000015818 0.000028943 13 1 -0.000013794 -0.000009125 0.000022870 14 1 0.000008681 0.000005101 -0.000006918 15 8 0.000492228 -0.000180165 0.000093027 16 8 0.000097705 0.000010377 -0.000136633 17 16 0.000421132 -0.000229190 -0.000089394 18 1 -0.000017987 0.000010627 0.000004909 19 1 -0.000019482 0.000001917 0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492228 RMS 0.000120105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023909121 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.70514 # 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 0.390012 -0.445283 1.811123 2 6 0 -0.644096 -0.238888 0.975170 3 6 0 -1.016279 1.110842 0.474220 4 6 0 -0.285127 2.208107 0.733493 5 1 0 -1.143790 -2.365059 0.841145 6 1 0 0.659963 -1.420463 2.187995 7 6 0 -1.457736 -1.374971 0.510024 8 6 0 -2.227313 1.209698 -0.357636 9 1 0 0.633307 2.199714 1.305402 10 6 0 -2.938155 0.124382 -0.719277 11 6 0 -2.534163 -1.206633 -0.282058 12 1 0 -2.514462 2.211895 -0.677215 13 1 0 -3.826787 0.197819 -1.343800 14 1 0 -3.135294 -2.048728 -0.623156 15 8 0 2.279871 1.028274 -0.516400 16 8 0 1.855655 -1.460025 -1.249657 17 16 0 2.231510 -0.377710 -0.431749 18 1 0 0.997373 0.349238 2.220188 19 1 0 -0.540029 3.192377 0.367141 --------------------------------------------------------------------- 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 2.942377 2.484965 1.343799 0.000000 5 H 2.641769 2.188209 3.497539 4.654325 0.000000 6 H 1.079760 2.137202 3.486305 4.021853 2.441268 7 C 2.443635 1.472772 2.524962 3.776692 1.090174 8 C 3.780592 2.526134 1.472536 2.441203 3.923007 9 H 2.703878 2.772650 2.144210 1.081975 4.920443 10 C 4.219495 2.875034 2.468025 3.673011 3.442670 11 C 3.675849 2.467693 2.871693 4.213070 2.129947 12 H 4.657079 3.497854 2.186932 2.638190 5.013249 13 H 5.305517 3.962052 3.469548 4.571626 4.305902 14 H 4.574334 3.469328 3.959463 5.299491 2.492054 15 O 3.340704 3.518531 3.442782 3.087628 5.007903 16 O 3.542060 3.562273 4.222454 4.687326 3.766592 17 S 2.902784 3.204342 3.685743 3.791794 4.118552 18 H 1.080503 2.142518 2.771866 2.703787 3.722062 19 H 4.022764 3.486274 2.138005 1.080729 5.610196 6 7 8 9 10 6 H 0.000000 7 C 2.702279 0.000000 8 C 4.662012 2.832948 0.000000 9 H 3.726307 4.217044 3.453835 0.000000 10 C 4.877010 2.439442 1.346844 4.600181 0.000000 11 C 4.043431 1.347006 2.436909 4.914885 1.458071 12 H 5.610742 3.923240 1.090405 3.720130 2.130492 13 H 5.934925 3.394514 2.134182 5.560422 1.088618 14 H 4.764585 2.133599 3.392974 5.997578 2.184150 15 O 3.991763 4.560575 4.513627 2.720736 5.299620 16 O 3.639877 3.752636 4.959209 4.627759 5.076639 17 S 3.228027 3.935989 4.733547 3.495005 5.201943 18 H 1.801867 3.453277 4.217129 2.096101 4.917255 19 H 5.102331 4.660822 2.702452 1.800675 4.042759 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 2.458549 0.000000 15 O 5.312688 4.940895 6.218160 6.229234 0.000000 16 O 4.502328 5.736602 5.920089 5.064450 2.628547 17 S 4.839542 5.412075 6.153538 5.624192 1.409360 18 H 4.599318 4.919087 5.999788 5.560017 3.097549 19 H 4.873327 2.439346 4.764187 5.931717 3.662761 16 17 18 19 16 O 0.000000 17 S 1.407710 0.000000 18 H 4.006234 3.014021 0.000000 19 H 5.477060 4.589681 3.725698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989129 0.6863507 0.5945407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578106494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.127403078795E-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 -0.000091483 0.000118820 0.000015106 2 6 -0.000066503 0.000059795 -0.000024837 3 6 -0.000158717 0.000059842 0.000009642 4 6 -0.000148731 0.000069148 -0.000067079 5 1 0.000008494 0.000020721 -0.000022561 6 1 -0.000003033 0.000013497 -0.000000332 7 6 0.000036412 0.000026420 -0.000097180 8 6 -0.000239064 0.000014701 0.000148252 9 1 -0.000017836 0.000008053 -0.000020943 10 6 -0.000167903 -0.000033815 0.000129770 11 6 -0.000016206 0.000005840 -0.000030829 12 1 -0.000023304 -0.000016997 0.000028815 13 1 -0.000012001 -0.000009146 0.000024161 14 1 0.000007175 0.000005680 -0.000006069 15 8 0.000440961 -0.000166548 0.000103329 16 8 0.000095244 0.000019655 -0.000123858 17 16 0.000389565 -0.000205582 -0.000069238 18 1 -0.000016813 0.000008874 0.000003803 19 1 -0.000016255 0.000001042 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440961 RMS 0.000110149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027836733 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.97079 # 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 0.385152 -0.438953 1.812020 2 6 0 -0.647484 -0.235365 0.973722 3 6 0 -1.024462 1.113840 0.474826 4 6 0 -0.292965 2.211973 0.729137 5 1 0 -1.135001 -2.363758 0.829677 6 1 0 0.658129 -1.413545 2.188143 7 6 0 -1.455601 -1.373799 0.504608 8 6 0 -2.240883 1.210718 -0.349466 9 1 0 0.629509 2.204589 1.294579 10 6 0 -2.948240 0.123538 -0.712313 11 6 0 -2.535219 -1.207502 -0.283529 12 1 0 -2.534705 2.212951 -0.662748 13 1 0 -3.840634 0.195391 -1.331645 14 1 0 -3.132440 -2.051211 -0.627464 15 8 0 2.297953 1.023306 -0.511752 16 8 0 1.859503 -1.459759 -1.255184 17 16 0 2.239647 -0.382473 -0.432819 18 1 0 0.988808 0.357376 2.223050 19 1 0 -0.551779 3.196009 0.364979 --------------------------------------------------------------------- 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 2.942768 2.484949 1.343748 0.000000 5 H 2.642110 2.188259 3.497403 4.653649 0.000000 6 H 1.079729 2.137184 3.486293 4.022146 2.442059 7 C 2.443694 1.472804 2.524899 3.776228 1.090171 8 C 3.780145 2.526044 1.472590 2.441369 3.923039 9 H 2.704768 2.772551 2.144143 1.082006 4.919291 10 C 4.219024 2.874892 2.467979 3.672850 3.442704 11 C 3.675672 2.467645 2.871606 4.212601 2.129968 12 H 4.656462 3.497697 2.186997 2.638701 5.013260 13 H 5.304931 3.961877 3.469541 4.571584 4.305927 14 H 4.574267 3.469308 3.959314 5.298842 2.492129 15 O 3.346181 3.530791 3.466983 3.108953 5.005678 16 O 3.552956 3.571014 4.234807 4.695983 3.759111 17 S 2.912327 3.214891 3.703671 3.807284 4.111890 18 H 1.080502 2.142339 2.771602 2.704486 3.722449 19 H 4.023023 3.486267 2.137972 1.080705 5.609554 6 7 8 9 10 6 H 0.000000 7 C 2.702541 0.000000 8 C 4.661597 2.832991 0.000000 9 H 3.726951 4.216230 3.453956 0.000000 10 C 4.876594 2.439444 1.346838 4.599856 0.000000 11 C 4.043401 1.346993 2.436959 4.914091 1.458119 12 H 5.610102 3.923259 1.090389 3.720678 2.130521 13 H 5.934345 3.394490 2.134190 5.560225 1.088624 14 H 4.764733 2.133603 3.392984 5.996528 2.184184 15 O 3.989574 4.568180 4.545601 2.727997 5.326571 16 O 3.647182 3.754220 4.976438 4.630510 5.090769 17 S 3.230132 3.939080 4.756086 3.502762 5.219994 18 H 1.801868 3.453281 4.216270 2.098416 4.916440 19 H 5.102528 4.660422 2.702754 1.800698 4.042729 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 5.328053 4.979221 6.248193 6.241412 0.000000 16 O 4.507918 5.757503 5.936070 5.065900 2.628791 17 S 4.847918 5.439074 6.173461 5.628667 1.409200 18 H 4.598973 4.917940 5.998800 5.559803 3.104265 19 H 4.872936 2.440208 4.764326 5.931110 3.689209 16 17 18 19 16 O 0.000000 17 S 1.407600 0.000000 18 H 4.019726 3.027477 0.000000 19 H 5.487748 4.608044 3.726080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002318 0.6824287 0.5909627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8024855836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.127945380003E-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 -0.000083390 0.000105496 0.000007558 2 6 -0.000059272 0.000051951 -0.000029280 3 6 -0.000142396 0.000056476 0.000000329 4 6 -0.000123779 0.000053765 -0.000084279 5 1 0.000006779 0.000021763 -0.000022732 6 1 -0.000002791 0.000012194 -0.000000894 7 6 0.000030666 0.000023814 -0.000096793 8 6 -0.000220641 0.000014543 0.000145130 9 1 -0.000018085 0.000006086 -0.000024296 10 6 -0.000162593 -0.000033455 0.000131310 11 6 -0.000020005 0.000010196 -0.000024895 12 1 -0.000020206 -0.000018133 0.000028827 13 1 -0.000010006 -0.000009229 0.000025580 14 1 0.000005735 0.000006130 -0.000005320 15 8 0.000394277 -0.000153194 0.000112554 16 8 0.000093459 0.000028170 -0.000112281 17 16 0.000361288 -0.000184125 -0.000051571 18 1 -0.000015756 0.000007295 0.000002828 19 1 -0.000013284 0.000000256 -0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394277 RMS 0.000101455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032493540 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.23642 # 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 0.380383 -0.432936 1.812548 2 6 0 -0.650740 -0.232041 0.971890 3 6 0 -1.032329 1.116635 0.474973 4 6 0 -0.299866 2.215409 0.723407 5 1 0 -1.126182 -2.362499 0.817559 6 1 0 0.656280 -1.406962 2.187917 7 6 0 -1.453522 -1.372675 0.498878 8 6 0 -2.254595 1.211721 -0.340933 9 1 0 0.627057 2.208833 1.281612 10 6 0 -2.958794 0.122806 -0.704704 11 6 0 -2.536648 -1.208260 -0.284808 12 1 0 -2.555126 2.213995 -0.647588 13 1 0 -3.855278 0.193181 -1.318280 14 1 0 -3.130156 -2.053450 -0.631492 15 8 0 2.315394 1.018481 -0.506320 16 8 0 1.863563 -1.459135 -1.260671 17 16 0 2.247804 -0.387074 -0.433576 18 1 0 0.980313 0.365128 2.225659 19 1 0 -0.562423 3.199194 0.361324 --------------------------------------------------------------------- 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 2.943246 2.484928 1.343698 0.000000 5 H 2.642528 2.188313 3.497220 4.652838 0.000000 6 H 1.079698 2.137163 3.486276 4.022509 2.442970 7 C 2.443776 1.472835 2.524805 3.775669 1.090166 8 C 3.779614 2.525926 1.472643 2.441552 3.923069 9 H 2.705862 2.772465 2.144090 1.082045 4.917954 10 C 4.218472 2.874717 2.467915 3.672654 3.442745 11 C 3.675472 2.467578 2.871477 4.212030 2.129999 12 H 4.655719 3.497497 2.187065 2.639285 5.013266 13 H 5.304237 3.961661 3.469520 4.571525 4.305958 14 H 4.574197 3.469274 3.959114 5.298060 2.492222 15 O 3.350825 3.542155 3.489959 3.128011 5.002812 16 O 3.563367 3.579359 4.246556 4.703112 3.751491 17 S 2.921376 3.225047 3.721004 3.821276 4.105049 18 H 1.080502 2.142168 2.771352 2.705394 3.722905 19 H 4.023344 3.486253 2.137938 1.080682 5.608779 6 7 8 9 10 6 H 0.000000 7 C 2.702831 0.000000 8 C 4.661092 2.833037 0.000000 9 H 3.727764 4.215291 3.454099 0.000000 10 C 4.876085 2.439450 1.346834 4.599487 0.000000 11 C 4.043346 1.346981 2.437008 4.913168 1.458169 12 H 5.609327 3.923278 1.090371 3.721307 2.130559 13 H 5.933636 3.394466 2.134202 5.560001 1.088629 14 H 4.764883 2.133610 3.392988 5.995304 2.184219 15 O 3.986772 4.575235 4.577061 2.732055 5.353377 16 O 3.654178 3.755868 4.993857 4.630998 5.105562 17 S 3.231926 3.942169 4.778737 3.508194 5.238526 18 H 1.801867 3.453301 4.215299 2.101253 4.915518 19 H 5.102779 4.659931 2.703083 1.800723 4.042669 11 12 13 14 15 11 C 0.000000 12 H 3.441479 0.000000 13 H 2.184236 2.494777 0.000000 14 H 1.089397 4.306042 2.458624 0.000000 15 O 5.343197 5.017088 6.278343 6.253514 0.000000 16 O 4.514100 5.778629 5.953033 5.068165 2.629026 17 S 4.856692 5.466214 6.194111 5.633687 1.409058 18 H 4.598588 4.916624 5.997667 5.559567 3.110148 19 H 4.872443 2.441185 4.764460 5.930362 3.713508 16 17 18 19 16 O 0.000000 17 S 1.407495 0.000000 18 H 4.032687 3.040374 0.000000 19 H 5.496935 4.624992 3.726622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021458 0.6785777 0.5874399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5614351122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.128448332858E-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 -0.000076534 0.000093242 0.000001178 2 6 -0.000052905 0.000044805 -0.000033160 3 6 -0.000127085 0.000054800 -0.000008296 4 6 -0.000101433 0.000038138 -0.000100608 5 1 0.000005053 0.000022727 -0.000022925 6 1 -0.000002637 0.000010927 -0.000001310 7 6 0.000024535 0.000021245 -0.000096738 8 6 -0.000203017 0.000014783 0.000142987 9 1 -0.000019057 0.000004053 -0.000027767 10 6 -0.000157839 -0.000033233 0.000132921 11 6 -0.000023460 0.000014143 -0.000019193 12 1 -0.000017185 -0.000019171 0.000028945 13 1 -0.000007816 -0.000009348 0.000027123 14 1 0.000004362 0.000006441 -0.000004657 15 8 0.000351952 -0.000140213 0.000120941 16 8 0.000092281 0.000035986 -0.000101899 17 16 0.000336160 -0.000164764 -0.000036016 18 1 -0.000014792 0.000005902 0.000001966 19 1 -0.000010583 -0.000000462 -0.000003493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351952 RMS 0.000093999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037925278 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.50204 # 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 0.375705 -0.427294 1.812710 2 6 0 -0.653852 -0.228955 0.969675 3 6 0 -1.039814 1.119198 0.474631 4 6 0 -0.305736 2.218356 0.716235 5 1 0 -1.117421 -2.361301 0.804827 6 1 0 0.654378 -1.400780 2.187346 7 6 0 -1.451542 -1.371613 0.492857 8 6 0 -2.268370 1.212705 -0.332051 9 1 0 0.626039 2.212352 1.266404 10 6 0 -2.969779 0.122203 -0.696443 11 6 0 -2.538479 -1.208896 -0.285875 12 1 0 -2.575593 2.215029 -0.631761 13 1 0 -3.870672 0.191223 -1.303689 14 1 0 -3.128509 -2.055416 -0.635205 15 8 0 2.332064 1.013850 -0.500096 16 8 0 1.867842 -1.458134 -1.266096 17 16 0 2.255952 -0.391471 -0.434010 18 1 0 0.971924 0.372419 2.227997 19 1 0 -0.571827 3.201880 0.356095 --------------------------------------------------------------------- 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 2.943821 2.484903 1.343648 0.000000 5 H 2.643035 2.188372 3.496988 4.651874 0.000000 6 H 1.079669 2.137139 3.486254 4.022950 2.444019 7 C 2.443886 1.472866 2.524676 3.775003 1.090158 8 C 3.778985 2.525775 1.472695 2.441756 3.923098 9 H 2.707185 2.772390 2.144051 1.082093 4.916402 10 C 4.217826 2.874505 2.467829 3.672417 3.442794 11 C 3.675245 2.467491 2.871304 4.211344 2.130041 12 H 4.654833 3.497248 2.187137 2.639954 5.013267 13 H 5.303416 3.961397 3.469484 4.571447 4.305997 14 H 4.574121 3.469226 3.958858 5.297128 2.492335 15 O 3.354596 3.552532 3.511517 3.144564 4.999342 16 O 3.573254 3.587268 4.257609 4.708572 3.743825 17 S 2.929909 3.234765 3.737623 3.833602 4.098121 18 H 1.080501 2.142003 2.771112 2.706533 3.723439 19 H 4.023736 3.486235 2.137902 1.080660 5.607853 6 7 8 9 10 6 H 0.000000 7 C 2.703154 0.000000 8 C 4.660485 2.833087 0.000000 9 H 3.728761 4.214205 3.454266 0.000000 10 C 4.875472 2.439460 1.346830 4.599065 0.000000 11 C 4.043263 1.346972 2.437056 4.912095 1.458221 12 H 5.608400 3.923297 1.090351 3.722027 2.130608 13 H 5.932780 3.394440 2.134216 5.559743 1.088632 14 H 4.765037 2.133619 3.392986 5.993879 2.184255 15 O 3.983392 4.581710 4.607795 2.732664 5.379882 16 O 3.660880 3.757620 5.011394 4.629050 5.120991 17 S 3.233458 3.945285 4.801382 3.511114 5.257471 18 H 1.801866 3.453339 4.214195 2.104674 4.914467 19 H 5.103090 4.659339 2.703446 1.800752 4.042576 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 5.358048 5.054233 6.308440 6.265501 0.000000 16 O 4.520909 5.799882 5.970958 5.071321 2.629252 17 S 4.865871 5.493340 6.215416 5.639292 1.408932 18 H 4.598157 4.915110 5.996364 5.559305 3.115110 19 H 4.871836 2.442297 4.764590 5.929457 3.735387 16 17 18 19 16 O 0.000000 17 S 1.407397 0.000000 18 H 4.045031 3.052628 0.000000 19 H 5.504472 4.640342 3.727336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046678 0.6748139 0.5839924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3360420480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.128918322108E-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 -0.000070679 0.000082017 -0.000004319 2 6 -0.000047303 0.000038383 -0.000036608 3 6 -0.000112637 0.000054839 -0.000016259 4 6 -0.000081776 0.000022166 -0.000116124 5 1 0.000003352 0.000023539 -0.000023114 6 1 -0.000002544 0.000009695 -0.000001622 7 6 0.000018065 0.000018731 -0.000096983 8 6 -0.000186209 0.000015364 0.000141692 9 1 -0.000020709 0.000001946 -0.000031304 10 6 -0.000153633 -0.000033000 0.000134618 11 6 -0.000026594 0.000017641 -0.000013651 12 1 -0.000014274 -0.000020043 0.000029125 13 1 -0.000005466 -0.000009469 0.000028761 14 1 0.000003054 0.000006599 -0.000004049 15 8 0.000313723 -0.000127739 0.000128703 16 8 0.000091649 0.000043149 -0.000092697 17 16 0.000314035 -0.000147386 -0.000022254 18 1 -0.000013889 0.000004704 0.000001202 19 1 -0.000008164 -0.000001136 -0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314035 RMS 0.000087749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044288807 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76764 # 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 0.371131 -0.422084 1.812507 2 6 0 -0.656808 -0.226142 0.967081 3 6 0 -1.046855 1.121499 0.473779 4 6 0 -0.310504 2.220762 0.707590 5 1 0 -1.108818 -2.360181 0.791544 6 1 0 0.652398 -1.395057 2.186452 7 6 0 -1.449703 -1.370630 0.486578 8 6 0 -2.282112 1.213671 -0.322854 9 1 0 0.626497 2.215063 1.248929 10 6 0 -2.981140 0.121743 -0.687543 11 6 0 -2.540735 -1.209402 -0.286706 12 1 0 -2.595951 2.216059 -0.615322 13 1 0 -3.886736 0.189548 -1.287894 14 1 0 -3.127564 -2.057085 -0.638563 15 8 0 2.347837 1.009464 -0.493087 16 8 0 1.872341 -1.456746 -1.271431 17 16 0 2.264055 -0.395628 -0.434119 18 1 0 0.963692 0.379180 2.230033 19 1 0 -0.579886 3.204023 0.349247 --------------------------------------------------------------------- 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 2.944503 2.484874 1.343599 0.000000 5 H 2.643640 2.188435 3.496700 4.650741 0.000000 6 H 1.079640 2.137112 3.486225 4.023476 2.445222 7 C 2.444026 1.472895 2.524511 3.774217 1.090146 8 C 3.778247 2.525590 1.472745 2.441983 3.923126 9 H 2.708759 2.772325 2.144025 1.082151 4.914608 10 C 4.217075 2.874252 2.467720 3.672135 3.442853 11 C 3.674987 2.467380 2.871083 4.210532 2.130094 12 H 4.653786 3.496944 2.187213 2.640717 5.013263 13 H 5.302454 3.961079 3.469431 4.571348 4.306043 14 H 4.574040 3.469162 3.958542 5.296029 2.492471 15 O 3.357448 3.561840 3.531475 3.158425 4.995323 16 O 3.582573 3.594707 4.267881 4.712261 3.736224 17 S 2.937888 3.243998 3.753409 3.844132 4.091209 18 H 1.080500 2.141841 2.770878 2.707920 3.724063 19 H 4.024203 3.486210 2.137866 1.080638 5.606760 6 7 8 9 10 6 H 0.000000 7 C 2.703516 0.000000 8 C 4.659766 2.833142 0.000000 9 H 3.729958 4.212953 3.454459 0.000000 10 C 4.874744 2.439474 1.346828 4.598582 0.000000 11 C 4.043152 1.346964 2.437104 4.910854 1.458278 12 H 5.607305 3.923315 1.090328 3.722849 2.130668 13 H 5.931761 3.394412 2.134233 5.559448 1.088634 14 H 4.765197 2.133631 3.392979 5.992232 2.184291 15 O 3.979468 4.587581 4.637576 2.729670 5.405910 16 O 3.667291 3.759520 5.028956 4.624556 5.137006 17 S 3.234762 3.948457 4.823884 3.511403 5.276738 18 H 1.801866 3.453397 4.212938 2.108727 4.913271 19 H 5.103468 4.658636 2.703847 1.800786 4.042450 11 12 13 14 15 11 C 0.000000 12 H 3.441631 0.000000 13 H 2.184298 2.495041 0.000000 14 H 1.089375 4.306148 2.458725 0.000000 15 O 5.372532 5.090369 6.338288 6.277333 0.000000 16 O 4.528366 5.821135 5.989785 5.075429 2.629469 17 S 4.875445 5.520272 6.237275 5.645511 1.408822 18 H 4.597671 4.913373 5.994867 5.559012 3.119054 19 H 4.871107 2.443560 4.764719 5.928379 3.754622 16 17 18 19 16 O 0.000000 17 S 1.407303 0.000000 18 H 4.056663 3.064144 0.000000 19 H 5.510243 4.653939 3.728234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077996 0.6711546 0.5806408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1276001146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.129361431548E-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=1.81D-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 -0.000065574 0.000071749 -0.000009205 2 6 -0.000042406 0.000032690 -0.000039742 3 6 -0.000098961 0.000056437 -0.000023584 4 6 -0.000064819 0.000005908 -0.000130823 5 1 0.000001708 0.000024118 -0.000023260 6 1 -0.000002497 0.000008504 -0.000001857 7 6 0.000011355 0.000016316 -0.000097464 8 6 -0.000170250 0.000016186 0.000141066 9 1 -0.000022930 -0.000000220 -0.000034812 10 6 -0.000149969 -0.000032558 0.000136416 11 6 -0.000029456 0.000020623 -0.000008193 12 1 -0.000011514 -0.000020674 0.000029295 13 1 -0.000003020 -0.000009549 0.000030436 14 1 0.000001817 0.000006605 -0.000003479 15 8 0.000279293 -0.000115962 0.000136011 16 8 0.000091502 0.000049722 -0.000084623 17 16 0.000294761 -0.000131812 -0.000010027 18 1 -0.000013013 0.000003707 0.000000515 19 1 -0.000006029 -0.000001791 -0.000006669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294761 RMS 0.000082660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051095845 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.03324 # 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 0.366683 -0.417352 1.811934 2 6 0 -0.659596 -0.223632 0.964123 3 6 0 -1.053399 1.123519 0.472409 4 6 0 -0.314140 2.222589 0.697491 5 1 0 -1.100480 -2.359154 0.777802 6 1 0 0.650331 -1.389845 2.185252 7 6 0 -1.448050 -1.369737 0.480088 8 6 0 -2.295713 1.214618 -0.313389 9 1 0 0.628417 2.216901 1.229239 10 6 0 -2.992803 0.121438 -0.678038 11 6 0 -2.543428 -1.209771 -0.287279 12 1 0 -2.616027 2.217089 -0.598361 13 1 0 -3.903362 0.188181 -1.270956 14 1 0 -3.127373 -2.058435 -0.641522 15 8 0 2.362601 1.005365 -0.485318 16 8 0 1.877053 -1.454967 -1.276652 17 16 0 2.272077 -0.399511 -0.433903 18 1 0 0.955681 0.385353 2.231726 19 1 0 -0.586539 3.205592 0.340788 --------------------------------------------------------------------- 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 2.945300 2.484840 1.343547 0.000000 5 H 2.644351 2.188504 3.496355 4.649425 0.000000 6 H 1.079613 2.137082 3.486190 4.024092 2.446592 7 C 2.444199 1.472924 2.524309 3.773304 1.090131 8 C 3.777391 2.525367 1.472794 2.442236 3.923153 9 H 2.710596 2.772267 2.144010 1.082220 4.912552 10 C 4.216208 2.873955 2.467587 3.671805 3.442920 11 C 3.674694 2.467246 2.870812 4.209584 2.130159 12 H 4.652566 3.496583 2.187293 2.641581 5.013253 13 H 5.301336 3.960705 3.469361 4.571227 4.306097 14 H 4.573952 3.469081 3.958162 5.294753 2.492632 15 O 3.359342 3.570012 3.549684 3.169481 4.990831 16 O 3.591271 3.601645 4.277307 4.714126 3.728812 17 S 2.945272 3.252710 3.768264 3.852788 4.084430 18 H 1.080500 2.141682 2.770647 2.709567 3.724784 19 H 4.024752 3.486181 2.137828 1.080617 5.605490 6 7 8 9 10 6 H 0.000000 7 C 2.703921 0.000000 8 C 4.658928 2.833201 0.000000 9 H 3.731362 4.211522 3.454679 0.000000 10 C 4.873893 2.439492 1.346827 4.598033 0.000000 11 C 4.043010 1.346958 2.437152 4.909431 1.458338 12 H 5.606030 3.923333 1.090302 3.723780 2.130741 13 H 5.930569 3.394381 2.134254 5.559109 1.088634 14 H 4.765366 2.133646 3.392964 5.990343 2.184329 15 O 3.975027 4.592840 4.666180 2.723035 5.431281 16 O 3.673399 3.761610 5.046438 4.617488 5.153532 17 S 3.235860 3.951716 4.846096 3.509027 5.296220 18 H 1.801868 3.453476 4.211514 2.113445 4.911915 19 H 5.103913 4.657815 2.704293 1.800825 4.042290 11 12 13 14 15 11 C 0.000000 12 H 3.441717 0.000000 13 H 2.184333 2.495212 0.000000 14 H 1.089362 4.306210 2.458786 0.000000 15 O 5.386573 5.125211 6.367676 6.288965 0.000000 16 O 4.536478 5.842246 6.009423 5.080536 2.629676 17 S 4.885398 5.546819 6.259559 5.652362 1.408728 18 H 4.597127 4.911390 5.993159 5.558686 3.121885 19 H 4.870248 2.444987 4.764850 5.927120 3.771058 16 17 18 19 16 O 0.000000 17 S 1.407215 0.000000 18 H 4.067483 3.074815 0.000000 19 H 5.514182 4.665683 3.729321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115300 0.6676167 0.5774046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9371413681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.129783293168E-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 -0.000060989 0.000062356 -0.000013716 2 6 -0.000038144 0.000027723 -0.000042673 3 6 -0.000086009 0.000059267 -0.000030303 4 6 -0.000050492 -0.000010412 -0.000144637 5 1 0.000000167 0.000024389 -0.000023323 6 1 -0.000002473 0.000007366 -0.000002054 7 6 0.000004478 0.000014027 -0.000098050 8 6 -0.000155221 0.000017121 0.000140849 9 1 -0.000025527 -0.000002404 -0.000038152 10 6 -0.000146776 -0.000031724 0.000138263 11 6 -0.000032108 0.000023034 -0.000002760 12 1 -0.000008969 -0.000021000 0.000029398 13 1 -0.000000569 -0.000009544 0.000032074 14 1 0.000000658 0.000006466 -0.000002921 15 8 0.000248361 -0.000105013 0.000142957 16 8 0.000091770 0.000055699 -0.000077654 17 16 0.000278163 -0.000117820 0.000000940 18 1 -0.000012134 0.000002911 -0.000000103 19 1 -0.000004184 -0.000002442 -0.000008134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278163 RMS 0.000078653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058118304 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.29883 # 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 0.362391 -0.413134 1.810984 2 6 0 -0.662210 -0.221446 0.960820 3 6 0 -1.059410 1.125244 0.470528 4 6 0 -0.316655 2.223816 0.686006 5 1 0 -1.092514 -2.358233 0.763715 6 1 0 0.648185 -1.385180 2.183750 7 6 0 -1.446624 -1.368945 0.473447 8 6 0 -2.309069 1.215547 -0.303720 9 1 0 0.631721 2.217833 1.207469 10 6 0 -3.004685 0.121299 -0.667980 11 6 0 -2.546566 -1.209999 -0.287571 12 1 0 -2.635648 2.218123 -0.580998 13 1 0 -3.920417 0.187140 -1.252974 14 1 0 -3.127976 -2.059455 -0.644037 15 8 0 2.376269 1.001584 -0.476837 16 8 0 1.881966 -1.452807 -1.281737 17 16 0 2.279984 -0.403100 -0.433373 18 1 0 0.947965 0.390898 2.233020 19 1 0 -0.591778 3.206572 0.330780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345113 0.000000 3 C 2.486955 1.487187 0.000000 4 C 2.946214 2.484801 1.343494 0.000000 5 H 2.645172 2.188578 3.495950 4.647921 0.000000 6 H 1.079587 2.137047 3.486149 4.024798 2.448135 7 C 2.444405 1.472953 2.524068 3.772259 1.090111 8 C 3.776410 2.525105 1.472842 2.442515 3.923179 9 H 2.712702 2.772214 2.144004 1.082301 4.910222 10 C 4.215220 2.873613 2.467428 3.671425 3.442997 11 C 3.674365 2.467086 2.870489 4.208496 2.130237 12 H 4.651164 3.496163 2.187377 2.642549 5.013238 13 H 5.300057 3.960270 3.469274 4.571082 4.306158 14 H 4.573857 3.468984 3.957718 5.293293 2.492818 15 O 3.360246 3.577012 3.566046 3.177718 4.985960 16 O 3.599298 3.608066 4.285845 4.714180 3.721720 17 S 2.952017 3.260871 3.782119 3.859563 4.077905 18 H 1.080499 2.141523 2.770415 2.711476 3.725605 19 H 4.025383 3.486146 2.137787 1.080596 5.604037 6 7 8 9 10 6 H 0.000000 7 C 2.704372 0.000000 8 C 4.657966 2.833266 0.000000 9 H 3.732974 4.209902 3.454926 0.000000 10 C 4.872915 2.439515 1.346828 4.597413 0.000000 11 C 4.042839 1.346953 2.437200 4.907819 1.458403 12 H 5.604568 3.923351 1.090273 3.724824 2.130827 13 H 5.929198 3.394345 2.134279 5.558727 1.088632 14 H 4.765545 2.133664 3.392944 5.988204 2.184368 15 O 3.970093 4.597495 4.693415 2.712858 5.455832 16 O 3.679183 3.763936 5.063734 4.607912 5.170480 17 S 3.236755 3.955097 4.867878 3.504059 5.315803 18 H 1.801873 3.453578 4.209914 2.118834 4.910390 19 H 5.104429 4.656873 2.704784 1.800872 4.042097 11 12 13 14 15 11 C 0.000000 12 H 3.441810 0.000000 13 H 2.184369 2.495410 0.000000 14 H 1.089349 4.306278 2.458853 0.000000 15 O 5.400114 5.158501 6.396402 6.300368 0.000000 16 O 4.545241 5.863071 6.029751 5.086669 2.629874 17 S 4.895705 5.572795 6.282126 5.659852 1.408651 18 H 4.596520 4.909148 5.991228 5.558326 3.123510 19 H 4.869256 2.446585 4.764985 5.925674 3.784643 16 17 18 19 16 O 0.000000 17 S 1.407133 0.000000 18 H 4.077391 3.084536 0.000000 19 H 5.516288 4.675541 3.730596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158345 0.6642133 0.5742991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7652442581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188915952E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056696 0.000053748 -0.000018061 2 6 -0.000034477 0.000023433 -0.000045490 3 6 -0.000073815 0.000062833 -0.000036451 4 6 -0.000038651 -0.000026388 -0.000157399 5 1 -0.000001239 0.000024305 -0.000023267 6 1 -0.000002452 0.000006290 -0.000002244 7 6 -0.000002458 0.000011900 -0.000098577 8 6 -0.000141229 0.000018028 0.000140744 9 1 -0.000028265 -0.000004534 -0.000041152 10 6 -0.000143964 -0.000030362 0.000140087 11 6 -0.000034633 0.000024849 0.000002665 12 1 -0.000006695 -0.000020979 0.000029376 13 1 0.000001781 -0.000009419 0.000033592 14 1 -0.000000416 0.000006202 -0.000002350 15 8 0.000220637 -0.000095110 0.000149561 16 8 0.000092413 0.000061147 -0.000071664 17 16 0.000264002 -0.000105154 0.000010803 18 1 -0.000011226 0.000002312 -0.000000669 19 1 -0.000002617 -0.000003102 -0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264002 RMS 0.000075614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064828887 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56443 # 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 0.358289 -0.409443 1.809639 2 6 0 -0.664646 -0.219591 0.957196 3 6 0 -1.064874 1.126672 0.468155 4 6 0 -0.318109 2.224443 0.673252 5 1 0 -1.085020 -2.357424 0.749413 6 1 0 0.645986 -1.381078 2.181940 7 6 0 -1.445466 -1.368256 0.466720 8 6 0 -2.322085 1.216462 -0.293920 9 1 0 0.636269 2.217856 1.183833 10 6 0 -3.016699 0.121328 -0.657436 11 6 0 -2.550144 -1.210085 -0.287563 12 1 0 -2.654659 2.219166 -0.563368 13 1 0 -3.937763 0.186435 -1.234074 14 1 0 -3.129396 -2.060142 -0.646062 15 8 0 2.388800 0.998138 -0.467705 16 8 0 1.887066 -1.450283 -1.286670 17 16 0 2.287751 -0.406383 -0.432546 18 1 0 0.940622 0.395796 2.233854 19 1 0 -0.595655 3.206970 0.319339 --------------------------------------------------------------------- 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 2.947244 2.484756 1.343437 0.000000 5 H 2.646101 2.188657 3.495488 4.646231 0.000000 6 H 1.079561 2.137009 3.486103 4.025594 2.449850 7 C 2.444644 1.472982 2.523791 3.771084 1.090087 8 C 3.775306 2.524805 1.472889 2.442819 3.923205 9 H 2.715070 2.772163 2.144006 1.082393 4.907621 10 C 4.214110 2.873223 2.467245 3.670996 3.443083 11 C 3.673999 2.466902 2.870117 4.207271 2.130327 12 H 4.649581 3.495683 2.187465 2.643619 5.013216 13 H 5.298615 3.959774 3.469168 4.570915 4.306226 14 H 4.573754 3.468870 3.957211 5.291653 2.493031 15 O 3.360141 3.582839 3.580533 3.183232 4.980823 16 O 3.606610 3.613969 4.293490 4.712505 3.715082 17 S 2.958078 3.268474 3.794946 3.864524 4.071753 18 H 1.080499 2.141365 2.770178 2.713639 3.726528 19 H 4.026096 3.486107 2.137745 1.080576 5.602404 6 7 8 9 10 6 H 0.000000 7 C 2.704869 0.000000 8 C 4.656881 2.833337 0.000000 9 H 3.734787 4.208095 3.455199 0.000000 10 C 4.871811 2.439541 1.346830 4.596724 0.000000 11 C 4.042639 1.346950 2.437249 4.906018 1.458472 12 H 5.602922 3.923369 1.090240 3.725980 2.130926 13 H 5.927647 3.394305 2.134306 5.558301 1.088627 14 H 4.765735 2.133685 3.392917 5.985817 2.184408 15 O 3.964680 4.601582 4.719142 2.699380 5.479435 16 O 3.684607 3.766546 5.080751 4.595990 5.187755 17 S 3.237431 3.958634 4.889114 3.496670 5.335377 18 H 1.801884 3.453701 4.208134 2.124871 4.908694 19 H 5.105012 4.655813 2.705322 1.800926 4.041872 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184408 2.495636 0.000000 14 H 1.089335 4.306354 2.458927 0.000000 15 O 5.413119 5.190042 6.424296 6.311527 0.000000 16 O 4.554639 5.883476 6.050639 5.093839 2.630059 17 S 4.906341 5.598040 6.304832 5.667980 1.408590 18 H 4.595850 4.906646 5.989073 5.557931 3.123852 19 H 4.868134 2.448352 4.765124 5.924045 3.795438 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 4.086301 3.093208 0.000000 19 H 5.516627 4.683555 3.732052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206773 0.6609523 0.5713339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6118997307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_endo_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) = -0.130582513230E-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 -0.000052490 0.000045837 -0.000022415 2 6 -0.000031376 0.000019739 -0.000048259 3 6 -0.000062507 0.000066532 -0.000042065 4 6 -0.000029081 -0.000041485 -0.000168872 5 1 -0.000002485 0.000023853 -0.000023068 6 1 -0.000002424 0.000005299 -0.000002450 7 6 -0.000009369 0.000009974 -0.000098866 8 6 -0.000128366 0.000018768 0.000140443 9 1 -0.000030877 -0.000006524 -0.000043637 10 6 -0.000141431 -0.000028388 0.000141821 11 6 -0.000037100 0.000026075 0.000008099 12 1 -0.000004721 -0.000020607 0.000029168 13 1 0.000003945 -0.000009153 0.000034900 14 1 -0.000001397 0.000005846 -0.000001752 15 8 0.000195874 -0.000086384 0.000155740 16 8 0.000093368 0.000066068 -0.000066546 17 16 0.000252026 -0.000093568 0.000019718 18 1 -0.000010269 0.000001876 -0.000001200 19 1 -0.000001321 -0.000003757 -0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252026 RMS 0.000073390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070749826 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.83004 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83004 2 -0.00761 -9.56443 3 -0.00757 -9.29883 4 -0.00753 -9.03324 5 -0.00748 -8.76764 6 -0.00744 -8.50204 7 -0.00739 -8.23642 8 -0.00733 -7.97079 9 -0.00727 -7.70514 10 -0.00721 -7.43947 11 -0.00714 -7.17380 12 -0.00706 -6.90811 13 -0.00698 -6.64242 14 -0.00689 -6.37672 15 -0.00679 -6.11102 16 -0.00667 -5.84532 17 -0.00655 -5.57962 18 -0.00642 -5.31392 19 -0.00627 -5.04822 20 -0.00611 -4.78251 21 -0.00594 -4.51681 22 -0.00574 -4.25111 23 -0.00553 -3.98541 24 -0.00529 -3.71971 25 -0.00503 -3.45400 26 -0.00474 -3.18830 27 -0.00442 -2.92260 28 -0.00407 -2.65690 29 -0.00369 -2.39119 30 -0.00327 -2.12549 31 -0.00282 -1.85979 32 -0.00235 -1.59409 33 -0.00185 -1.32839 34 -0.00135 -1.06269 35 -0.00087 -0.79700 36 -0.00045 -0.53132 37 -0.00013 -0.26568 38 0.00000 0.00000 39 -0.00017 0.26568 40 -0.00080 0.53128 41 -0.00205 0.79694 42 -0.00414 1.06261 43 -0.00719 1.32831 44 -0.01123 1.59401 45 -0.01617 1.85972 46 -0.02181 2.12544 47 -0.02788 2.39115 48 -0.03408 2.65686 49 -0.04011 2.92256 50 -0.04567 3.18821 51 -0.05050 3.45372 52 -0.05441 3.71888 53 -0.05739 3.98339 54 -0.05961 4.24770 55 -0.06130 4.51218 56 -0.06261 4.77669 57 -0.06369 5.04159 58 -0.06461 5.30687 59 -0.06541 5.57231 60 -0.06613 5.83782 61 -0.06676 6.10335 62 -0.06732 6.36890 63 -0.06783 6.63447 64 -0.06828 6.90005 65 -0.06869 7.16566 66 -0.06907 7.43130 67 -0.06940 7.69695 68 -0.06971 7.96263 69 -0.06999 8.22832 70 -0.07024 8.49402 71 -0.07047 8.75973 72 -0.07067 9.02545 73 -0.07085 9.29117 74 -0.07101 9.55689 75 -0.07115 9.82262 76 -0.07127 10.08835 77 -0.07138 10.35408 78 -0.07147 10.61980 79 -0.07155 10.88551 80 -0.07161 11.15122 81 -0.07167 11.41693 82 -0.07172 11.68263 83 -0.07176 11.94834 84 -0.07180 12.21406 -------------------------------------------------------------------------- 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 0.358289 -0.409443 1.809639 2 6 0 -0.664646 -0.219591 0.957196 3 6 0 -1.064874 1.126672 0.468155 4 6 0 -0.318109 2.224443 0.673252 5 1 0 -1.085020 -2.357424 0.749413 6 1 0 0.645986 -1.381078 2.181940 7 6 0 -1.445466 -1.368256 0.466720 8 6 0 -2.322085 1.216462 -0.293920 9 1 0 0.636269 2.217856 1.183833 10 6 0 -3.016699 0.121328 -0.657436 11 6 0 -2.550144 -1.210085 -0.287563 12 1 0 -2.654659 2.219166 -0.563368 13 1 0 -3.937763 0.186435 -1.234074 14 1 0 -3.129396 -2.060142 -0.646062 15 8 0 2.388800 0.998138 -0.467705 16 8 0 1.887066 -1.450283 -1.286670 17 16 0 2.287751 -0.406383 -0.432546 18 1 0 0.940622 0.395796 2.233854 19 1 0 -0.595655 3.206970 0.319339 --------------------------------------------------------------------- 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 2.947244 2.484756 1.343437 0.000000 5 H 2.646101 2.188657 3.495488 4.646231 0.000000 6 H 1.079561 2.137009 3.486103 4.025594 2.449850 7 C 2.444644 1.472982 2.523791 3.771084 1.090087 8 C 3.775306 2.524805 1.472889 2.442819 3.923205 9 H 2.715070 2.772163 2.144006 1.082393 4.907621 10 C 4.214110 2.873223 2.467245 3.670996 3.443083 11 C 3.673999 2.466902 2.870117 4.207271 2.130327 12 H 4.649581 3.495683 2.187465 2.643619 5.013216 13 H 5.298615 3.959774 3.469168 4.570915 4.306226 14 H 4.573754 3.468870 3.957211 5.291653 2.493031 15 O 3.360141 3.582839 3.580533 3.183232 4.980823 16 O 3.606610 3.613969 4.293490 4.712505 3.715082 17 S 2.958078 3.268474 3.794946 3.864524 4.071753 18 H 1.080499 2.141365 2.770178 2.713639 3.726528 19 H 4.026096 3.486107 2.137745 1.080576 5.602404 6 7 8 9 10 6 H 0.000000 7 C 2.704869 0.000000 8 C 4.656881 2.833337 0.000000 9 H 3.734787 4.208095 3.455199 0.000000 10 C 4.871811 2.439541 1.346830 4.596724 0.000000 11 C 4.042639 1.346950 2.437249 4.906018 1.458472 12 H 5.602922 3.923369 1.090240 3.725980 2.130926 13 H 5.927647 3.394305 2.134306 5.558301 1.088627 14 H 4.765735 2.133685 3.392917 5.985817 2.184408 15 O 3.964680 4.601582 4.719142 2.699380 5.479435 16 O 3.684607 3.766546 5.080751 4.595990 5.187755 17 S 3.237431 3.958634 4.889114 3.496670 5.335377 18 H 1.801884 3.453701 4.208134 2.124871 4.908694 19 H 5.105012 4.655813 2.705322 1.800926 4.041872 11 12 13 14 15 11 C 0.000000 12 H 3.441911 0.000000 13 H 2.184408 2.495636 0.000000 14 H 1.089335 4.306354 2.458927 0.000000 15 O 5.413119 5.190042 6.424296 6.311527 0.000000 16 O 4.554639 5.883476 6.050639 5.093839 2.630059 17 S 4.906341 5.598040 6.304832 5.667980 1.408590 18 H 4.595850 4.906646 5.989073 5.557931 3.123852 19 H 4.868134 2.448352 4.765124 5.924045 3.795438 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 4.086301 3.093208 0.000000 19 H 5.516627 4.683555 3.732052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206773 0.6609523 0.5713339 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.428338 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.901485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984098 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317295 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843952 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839113 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 4.194932 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834798 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.110234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582264 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571772 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834479 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 0.843924 Mulliken charges: 1 1 C -0.428338 2 C 0.098515 3 C 0.015902 4 C -0.317295 5 H 0.156048 6 H 0.160887 7 C -0.194932 8 C -0.148146 9 H 0.165202 10 C -0.155991 11 C -0.110234 12 H 0.150431 13 H 0.149115 14 H 0.146370 15 O -0.582264 16 O -0.571772 17 S 1.144906 18 H 0.165521 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101930 2 C 0.098515 3 C 0.015902 4 C 0.003983 7 C -0.038885 8 C 0.002285 10 C -0.006876 11 C 0.036136 15 O -0.582264 16 O -0.571772 17 S 1.144906 APT charges: 1 1 C -0.428338 2 C 0.098515 3 C 0.015902 4 C -0.317295 5 H 0.156048 6 H 0.160887 7 C -0.194932 8 C -0.148146 9 H 0.165202 10 C -0.155991 11 C -0.110234 12 H 0.150431 13 H 0.149115 14 H 0.146370 15 O -0.582264 16 O -0.571772 17 S 1.144906 18 H 0.165521 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.101930 2 C 0.098515 3 C 0.015902 4 C 0.003983 7 C -0.038885 8 C 0.002285 10 C -0.006876 11 C 0.036136 15 O -0.582264 16 O -0.571772 17 S 1.144906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286118997307D+02 E-N=-5.858640981476D+02 KE=-3.419243507699D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.538 17.859 120.046 34.991 10.027 44.922 This type of calculation cannot be archived. DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:54:04 2018.