Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5676. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02167 1.09907 0. C -1.38832 2.29695 -0.59766 C -2.64518 2.38938 -1.36948 C -3.15363 1.09938 -1.90931 C -2.27365 -0.07849 -1.677 C -1.47236 -0.12364 -0.54392 H -0.28744 1.08673 0.80817 H -0.9704 3.23732 -0.23315 H -2.47876 -0.97759 -2.26096 H -1.07874 -1.0642 -0.17166 O 1.16542 1.9622 -2.09657 S -0.19578 1.84773 -2.51846 O -0.94117 0.6371 -2.89799 C -4.3244 0.9623 -2.54631 H -4.68109 0.02157 -2.94129 H -5.01107 1.78 -2.71596 C -3.26944 3.56241 -1.55296 H -4.19047 3.67023 -2.1052 H -2.90783 4.49709 -1.15237 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 =1000 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021672 1.099071 0.000000 2 6 0 -1.388322 2.296952 -0.597664 3 6 0 -2.645181 2.389383 -1.369477 4 6 0 -3.153628 1.099381 -1.909310 5 6 0 -2.273650 -0.078493 -1.677003 6 6 0 -1.472359 -0.123637 -0.543923 7 1 0 -0.287439 1.086734 0.808174 8 1 0 -0.970397 3.237322 -0.233148 9 1 0 -2.478763 -0.977594 -2.260960 10 1 0 -1.078742 -1.064201 -0.171657 11 8 0 1.165421 1.962195 -2.096571 12 16 0 -0.195777 1.847733 -2.518462 13 8 0 -0.941167 0.637102 -2.897991 14 6 0 -4.324396 0.962299 -2.546312 15 1 0 -4.681087 0.021573 -2.941287 16 1 0 -5.011074 1.779998 -2.715961 17 6 0 -3.269441 3.562405 -1.552957 18 1 0 -4.190466 3.670230 -2.105202 19 1 0 -2.907830 4.497086 -1.152371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388003 0.000000 3 C 2.485187 1.477814 0.000000 4 C 2.861940 2.504176 1.487966 0.000000 5 C 2.401342 2.755271 2.514561 1.488528 0.000000 6 C 1.412086 2.422643 2.893496 2.487312 1.388516 7 H 1.091969 2.157070 3.463814 3.949673 3.388051 8 H 2.151535 1.091709 2.194344 3.485227 3.844192 9 H 3.398175 3.831223 3.486972 2.211996 1.091540 10 H 2.170822 3.402157 3.976902 3.464921 2.159975 11 O 3.150233 2.979998 3.902799 4.408367 4.020902 12 S 2.754133 2.305087 2.759190 3.111267 2.955665 13 O 2.935685 2.871681 2.882795 2.467018 1.943810 14 C 4.172577 3.768164 2.498254 1.339873 2.458558 15 H 4.817000 4.638127 3.496001 2.135364 2.721062 16 H 4.873955 4.228328 2.789591 2.136359 3.467984 17 C 3.678608 2.460196 1.341397 2.491363 3.776655 18 H 4.591731 3.465628 2.137701 2.778969 4.232075 19 H 4.053647 2.730786 2.135072 3.489667 4.649016 6 7 8 9 10 6 C 0.000000 7 H 2.167302 0.000000 8 H 3.412417 2.485118 0.000000 9 H 2.165712 4.299178 4.914540 0.000000 10 H 1.085439 2.492539 4.303327 2.516495 0.000000 11 O 3.703957 3.363745 3.108056 4.685025 4.230914 12 S 3.068349 3.413800 2.784538 3.641539 3.842718 13 O 2.530321 3.790144 3.723357 2.318890 3.216560 14 C 3.650059 5.250246 4.666451 2.692763 4.503327 15 H 4.008039 5.873429 5.607520 2.512252 4.671900 16 H 4.567721 5.934043 4.961373 3.771464 5.479615 17 C 4.223098 4.538306 2.670801 4.662406 5.302135 18 H 4.921293 5.513241 3.749779 4.955447 5.986339 19 H 4.876666 4.726594 2.487091 5.602249 5.935931 11 12 13 14 15 11 O 0.000000 12 S 1.429669 0.000000 13 O 2.614547 1.471488 0.000000 14 C 5.598227 4.222590 3.416968 0.000000 15 H 6.217814 4.861239 3.790482 1.080833 0.000000 16 H 6.210147 4.819821 4.231251 1.081175 1.803253 17 C 4.745966 3.649618 3.973333 2.976615 4.056809 18 H 5.621653 4.410195 4.515122 2.746890 3.775241 19 H 4.889638 4.029951 4.670592 4.055176 5.135648 16 17 18 19 16 H 0.000000 17 C 2.750062 0.000000 18 H 2.149279 1.079300 0.000000 19 H 3.775052 1.079287 1.799092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5586921 0.9423191 0.8590513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7641983071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644062526010E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01496 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349600 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900584 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353690 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854865 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827426 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.628662 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810183 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624157 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327582 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839671 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400769 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838671 Mulliken charges: 1 1 C 0.003073 2 C -0.349600 3 C 0.099416 4 C -0.008084 5 C 0.122804 6 C -0.353690 7 H 0.146566 8 H 0.171412 9 H 0.145135 10 H 0.172574 11 O -0.628662 12 S 1.189817 13 O -0.624157 14 C -0.327582 15 H 0.158193 16 H 0.160329 17 C -0.400769 18 H 0.161896 19 H 0.161329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149639 2 C -0.178188 3 C 0.099416 4 C -0.008084 5 C 0.267939 6 C -0.181116 11 O -0.628662 12 S 1.189817 13 O -0.624157 14 C -0.009059 17 C -0.077544 APT charges: 1 1 C 0.003073 2 C -0.349600 3 C 0.099416 4 C -0.008084 5 C 0.122804 6 C -0.353690 7 H 0.146566 8 H 0.171412 9 H 0.145135 10 H 0.172574 11 O -0.628662 12 S 1.189817 13 O -0.624157 14 C -0.327582 15 H 0.158193 16 H 0.160329 17 C -0.400769 18 H 0.161896 19 H 0.161329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149639 2 C -0.178188 3 C 0.099416 4 C -0.008084 5 C 0.267939 6 C -0.181116 11 O -0.628662 12 S 1.189817 13 O -0.624157 14 C -0.009059 17 C -0.077544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3388 Z= 0.0817 Tot= 2.4970 N-N= 3.477641983071D+02 E-N=-6.237559476766D+02 KE=-3.449015528667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.239 15.574 98.102 20.933 3.373 65.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001740 0.000001516 0.000016701 2 6 0.000015788 -0.000001181 -0.000000015 3 6 -0.000008265 0.000001782 -0.000001422 4 6 0.000001282 -0.000002312 -0.000002809 5 6 -0.000004878 -0.000006568 0.000020377 6 6 -0.000010942 -0.000000765 -0.000016886 7 1 -0.000002648 -0.000000361 0.000003385 8 1 -0.000009350 0.000006809 0.000004509 9 1 0.000002054 0.000000475 0.000000840 10 1 0.000000662 -0.000000070 -0.000000961 11 8 0.000003740 -0.000003810 0.000002099 12 16 0.000001882 -0.000015293 -0.000025479 13 8 0.000015151 0.000021230 -0.000006929 14 6 -0.000001116 -0.000000103 0.000003309 15 1 0.000000161 0.000000196 0.000000181 16 1 0.000000386 0.000000091 -0.000000519 17 6 -0.000002154 -0.000001120 0.000004005 18 1 -0.000000142 -0.000000340 -0.000000027 19 1 0.000000130 -0.000000176 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025479 RMS 0.000007692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519847 -0.378338 1.746829 2 6 0 0.163642 0.823393 1.132972 3 6 0 -1.102973 0.917457 0.377155 4 6 0 -1.611282 -0.372035 -0.163837 5 6 0 -0.713453 -1.542291 0.050910 6 6 0 0.072778 -1.593702 1.205465 7 1 0 1.244330 -0.383381 2.563912 8 1 0 0.577079 1.762051 1.506993 9 1 0 -0.922267 -2.445469 -0.526319 10 1 0 0.450009 -2.538948 1.582018 11 8 0 2.706018 0.487164 -0.348180 12 16 0 1.341285 0.376945 -0.765147 13 8 0 0.586417 -0.844473 -1.136197 14 6 0 -2.782993 -0.511803 -0.797607 15 1 0 -3.137573 -1.452165 -1.195383 16 1 0 -3.473467 0.304306 -0.961184 17 6 0 -1.728421 2.089923 0.195539 18 1 0 -2.651409 2.197400 -0.353238 19 1 0 -1.365722 3.024699 0.594796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395658 0.000000 3 C 2.487697 1.477979 0.000000 4 C 2.862236 2.502222 1.487897 0.000000 5 C 2.398323 2.745290 2.511677 1.490542 0.000000 6 C 1.403587 2.419889 2.893856 2.490686 1.397783 7 H 1.092028 2.161430 3.461779 3.949083 3.389861 8 H 2.154545 1.091742 2.193730 3.483521 3.834622 9 H 3.394101 3.823337 3.486860 2.214784 1.092029 10 H 2.168012 3.404260 3.976202 3.463011 2.165931 11 O 3.149206 2.961509 3.901241 4.405824 3.996341 12 S 2.748679 2.277941 2.751619 3.104867 2.927690 13 O 2.921224 2.847744 2.872051 2.449197 1.893631 14 C 4.171417 3.767299 2.499063 1.339443 2.462699 15 H 4.815229 4.636531 3.496796 2.135494 2.727220 16 H 4.872975 4.228889 2.790402 2.135633 3.471589 17 C 3.681511 2.462272 1.341211 2.490805 3.774130 18 H 4.593645 3.467164 2.137611 2.778440 4.231347 19 H 4.057488 2.733923 2.134683 3.489072 4.645284 6 7 8 9 10 6 C 0.000000 7 H 2.163975 0.000000 8 H 3.406805 2.482978 0.000000 9 H 2.171335 4.300683 4.907711 0.000000 10 H 1.085166 2.498306 4.303530 2.517333 0.000000 11 O 3.698347 3.372634 3.098287 4.668674 4.239410 12 S 3.062005 3.416157 2.768601 3.625842 3.847855 13 O 2.511683 3.786326 3.712211 2.282820 3.206017 14 C 3.652154 5.247441 4.666013 2.697215 4.497137 15 H 4.011291 5.871598 5.606484 2.518310 4.665383 16 H 4.568659 5.929318 4.962242 3.776108 5.472260 17 C 4.222957 4.534719 2.672592 4.662698 5.300409 18 H 4.921707 5.508809 3.751417 4.957431 5.983060 19 H 4.875636 4.722795 2.490153 5.601454 5.935120 11 12 13 14 15 11 O 0.000000 12 S 1.431260 0.000000 13 O 2.624297 1.483026 0.000000 14 C 5.597246 4.219076 3.402681 0.000000 15 H 6.215007 4.857048 3.773711 1.080848 0.000000 16 H 6.212507 4.819289 4.222911 1.081454 1.803569 17 C 4.746443 3.644216 3.967705 2.977825 4.057926 18 H 5.623785 4.407418 4.511046 2.748555 3.776888 19 H 4.889515 4.023423 4.666656 4.056388 5.136779 16 17 18 19 16 H 0.000000 17 C 2.751658 0.000000 18 H 2.151554 1.079173 0.000000 19 H 3.776798 1.079241 1.798939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649297 0.9464326 0.8609657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1014251679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= 2.913035 -2.783479 3.302438 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.604359819289E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072839 -0.001357967 0.000073224 2 6 0.001973686 0.000166223 -0.003531353 3 6 0.000037582 0.000190780 -0.000076517 4 6 -0.000043863 0.000194985 -0.000289708 5 6 0.003621333 0.002001682 -0.004316323 6 6 0.000983482 0.000631937 0.000814199 7 1 -0.000231842 0.000058614 0.000110181 8 1 0.000048110 -0.000036994 -0.000069870 9 1 0.000141049 0.000023750 -0.000133768 10 1 -0.000271380 0.000022249 0.000086394 11 8 -0.000203923 -0.000494953 0.000275468 12 16 -0.001912592 0.001733679 0.003096613 13 8 -0.004072677 -0.002949017 0.003408943 14 6 -0.000005630 -0.000190385 0.000233444 15 1 0.000027551 -0.000006413 -0.000015656 16 1 -0.000043781 -0.000052456 0.000097283 17 6 -0.000092644 0.000054075 0.000181775 18 1 -0.000034128 0.000001165 0.000058980 19 1 0.000006828 0.000009046 -0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316323 RMS 0.001389619 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 = 0.000005720 at pt 43 Maximum DWI gradient std dev = 0.037955094 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # 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 0.519901 -0.383639 1.746759 2 6 0 0.173589 0.823004 1.116114 3 6 0 -1.102880 0.918241 0.376914 4 6 0 -1.611316 -0.370760 -0.165086 5 6 0 -0.694949 -1.532649 0.030801 6 6 0 0.076785 -1.590682 1.208247 7 1 0 1.233362 -0.380127 2.573290 8 1 0 0.580763 1.759625 1.502119 9 1 0 -0.911389 -2.441890 -0.535445 10 1 0 0.435609 -2.541021 1.588753 11 8 0 2.705516 0.485391 -0.347060 12 16 0 1.337412 0.379754 -0.759659 13 8 0 0.571775 -0.854662 -1.123332 14 6 0 -2.783310 -0.512737 -0.796663 15 1 0 -3.136160 -1.452734 -1.196866 16 1 0 -3.476726 0.302128 -0.955550 17 6 0 -1.728978 2.090271 0.196308 18 1 0 -2.653401 2.197552 -0.349849 19 1 0 -1.365250 3.025153 0.594287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404860 0.000000 3 C 2.490940 1.478127 0.000000 4 C 2.863111 2.500486 1.487882 0.000000 5 C 2.395954 2.735208 2.508597 1.492677 0.000000 6 C 1.394023 2.417383 2.894377 2.494783 1.409014 7 H 1.091876 2.166566 3.459459 3.948542 3.392778 8 H 2.158039 1.091811 2.192868 3.481857 3.825086 9 H 3.390198 3.816328 3.487054 2.217350 1.092795 10 H 2.164802 3.407156 3.975172 3.460619 2.173060 11 O 3.149000 2.943725 3.900689 4.404673 3.972207 12 S 2.744672 2.251550 2.745321 3.100287 2.900448 13 O 2.908948 2.826346 2.863283 2.432752 1.842900 14 C 4.170955 3.766453 2.499765 1.338887 2.467016 15 H 4.814008 4.635007 3.497503 2.135506 2.733690 16 H 4.872964 4.229409 2.791093 2.134799 3.475281 17 C 3.685320 2.464096 1.340997 2.490205 3.771227 18 H 4.596537 3.468472 2.137507 2.777824 4.230227 19 H 4.062246 2.736747 2.134284 3.488469 4.641160 6 7 8 9 10 6 C 0.000000 7 H 2.160198 0.000000 8 H 3.400723 2.480289 0.000000 9 H 2.177500 4.302913 4.902134 0.000000 10 H 1.084750 2.505032 4.303967 2.517230 0.000000 11 O 3.693140 3.383017 3.091555 4.656872 4.249590 12 S 3.056869 3.420058 2.755396 3.615114 3.854765 13 O 2.494594 3.785221 3.705074 2.250484 3.196522 14 C 3.655377 5.244790 4.665299 2.700733 4.490611 15 H 4.015796 5.870033 5.605291 2.522997 4.658494 16 H 4.570798 5.924788 4.962626 3.779825 5.464736 17 C 4.223058 4.530825 2.673832 4.663088 5.298415 18 H 4.922631 5.504189 3.752517 4.959181 5.979484 19 H 4.874664 4.718598 2.492526 5.600967 5.934167 11 12 13 14 15 11 O 0.000000 12 S 1.432866 0.000000 13 O 2.636511 1.497411 0.000000 14 C 5.596929 4.216427 3.388248 0.000000 15 H 6.213185 4.854071 3.756578 1.080860 0.000000 16 H 6.214818 4.818747 4.213867 1.081700 1.803818 17 C 4.747170 3.639023 3.963274 2.978801 4.058814 18 H 5.625788 4.404421 4.507332 2.749942 3.778237 19 H 4.889545 4.016925 4.664251 4.057376 5.137686 16 17 18 19 16 H 0.000000 17 C 2.752971 0.000000 18 H 2.153455 1.079052 0.000000 19 H 3.778252 1.079208 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702391 0.9500066 0.8625587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3864340451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000150 0.000001 0.000108 Rot= 1.000000 -0.000001 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.468895154671E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.99D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176211 -0.002522724 0.000170743 2 6 0.004547912 0.000007268 -0.007832258 3 6 0.000001307 0.000368757 -0.000114784 4 6 -0.000099191 0.000510159 -0.000549206 5 6 0.008458851 0.004521964 -0.009491597 6 6 0.001942244 0.001224201 0.001449068 7 1 -0.000488892 0.000137237 0.000311976 8 1 0.000142605 -0.000107365 -0.000187935 9 1 0.000368708 0.000124219 -0.000306502 10 1 -0.000605597 -0.000017818 0.000233402 11 8 -0.000336250 -0.001073821 0.000698100 12 16 -0.004484457 0.003882670 0.006854702 13 8 -0.009185399 -0.006705148 0.007676009 14 6 -0.000104096 -0.000404532 0.000455728 15 1 0.000059386 -0.000015310 -0.000050658 16 1 -0.000115209 -0.000097234 0.000212010 17 6 -0.000217074 0.000140808 0.000365255 18 1 -0.000081061 0.000003408 0.000125400 19 1 0.000020001 0.000023262 -0.000019454 ------------------------------------------------------------------- Cartesian Forces: Max 0.009491597 RMS 0.003113585 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 = 0.000004620 at pt 69 Maximum DWI gradient std dev = 0.012293890 at pt 21 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.60628 # 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 0.520134 -0.388969 1.747005 2 6 0 0.183402 0.822755 1.099360 3 6 0 -1.102939 0.918956 0.376775 4 6 0 -1.611565 -0.369596 -0.166105 5 6 0 -0.676588 -1.522899 0.010591 6 6 0 0.080841 -1.587850 1.211220 7 1 0 1.221933 -0.376590 2.582979 8 1 0 0.584265 1.757169 1.497555 9 1 0 -0.902097 -2.438723 -0.543203 10 1 0 0.420485 -2.543166 1.595563 11 8 0 2.705142 0.483704 -0.345854 12 16 0 1.333769 0.382929 -0.754207 13 8 0 0.556981 -0.865604 -1.111135 14 6 0 -2.783635 -0.513588 -0.795760 15 1 0 -3.134788 -1.453234 -1.198291 16 1 0 -3.479812 0.300027 -0.950370 17 6 0 -1.729473 2.090601 0.197038 18 1 0 -2.655282 2.197682 -0.346683 19 1 0 -1.364719 3.025641 0.593675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414605 0.000000 3 C 2.494506 1.478532 0.000000 4 C 2.864350 2.499002 1.487879 0.000000 5 C 2.394384 2.725270 2.505698 1.495163 0.000000 6 C 1.384688 2.415378 2.895119 2.499081 1.421065 7 H 1.091571 2.172119 3.456994 3.947938 3.396407 8 H 2.161538 1.091961 2.192124 3.480311 3.815713 9 H 3.386633 3.809667 3.487221 2.219648 1.093744 10 H 2.161812 3.410550 3.973984 3.457905 2.180974 11 O 3.148949 2.926221 3.900400 4.403907 3.948368 12 S 2.741147 2.225421 2.739341 3.096313 2.873784 13 O 2.897844 2.806493 2.855497 2.416961 1.792205 14 C 4.170859 3.765714 2.500352 1.338262 2.471549 15 H 4.813095 4.633542 3.498075 2.135389 2.740255 16 H 4.873408 4.230103 2.791758 2.133966 3.479162 17 C 3.689362 2.465910 1.340747 2.489647 3.768384 18 H 4.599734 3.469812 2.137358 2.777205 4.229137 19 H 4.067234 2.739544 2.133938 3.487955 4.637103 6 7 8 9 10 6 C 0.000000 7 H 2.156609 0.000000 8 H 3.394787 2.477437 0.000000 9 H 2.183609 4.305451 4.896885 0.000000 10 H 1.084299 2.512242 4.304569 2.516833 0.000000 11 O 3.688194 3.393830 3.085124 4.646687 4.260364 12 S 3.052327 3.424352 2.742394 3.606292 3.862323 13 O 2.478241 3.785204 3.699317 2.219495 3.187327 14 C 3.658856 5.242062 4.664588 2.703722 4.483747 15 H 4.020464 5.868405 5.604073 2.526903 4.651186 16 H 4.573270 5.920200 4.963096 3.783008 5.456906 17 C 4.223364 4.526648 2.675053 4.663399 5.296224 18 H 4.923788 5.499327 3.753656 4.960699 5.975642 19 H 4.873941 4.714157 2.494906 5.600516 5.933156 11 12 13 14 15 11 O 0.000000 12 S 1.434424 0.000000 13 O 2.649695 1.513154 0.000000 14 C 5.596756 4.214082 3.373883 0.000000 15 H 6.211535 4.851465 3.739260 1.080867 0.000000 16 H 6.217140 4.818290 4.204787 1.081913 1.804003 17 C 4.747911 3.633794 3.959588 2.979716 4.059632 18 H 5.627777 4.401356 4.504080 2.751205 3.779463 19 H 4.889573 4.010305 4.662734 4.058324 5.138541 16 17 18 19 16 H 0.000000 17 C 2.754339 0.000000 18 H 2.155315 1.078991 0.000000 19 H 3.779770 1.079197 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5750675 0.9533623 0.8639855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6496312272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.224184915203E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342490 -0.003651522 0.000416633 2 6 0.007304091 -0.000194826 -0.012358372 3 6 -0.000108331 0.000519777 -0.000129346 4 6 -0.000247635 0.000799037 -0.000717386 5 6 0.013578023 0.007236418 -0.014885200 6 6 0.002884622 0.001751594 0.002075197 7 1 -0.000786133 0.000236039 0.000560993 8 1 0.000225262 -0.000165223 -0.000292261 9 1 0.000533033 0.000200612 -0.000427097 10 1 -0.000996237 -0.000070871 0.000393692 11 8 -0.000374577 -0.001675610 0.001221141 12 16 -0.007019366 0.006661392 0.010804409 13 8 -0.014596835 -0.011142791 0.011696952 14 6 -0.000230771 -0.000604436 0.000688127 15 1 0.000091386 -0.000022647 -0.000084527 16 1 -0.000182878 -0.000146198 0.000318231 17 6 -0.000326562 0.000226531 0.000565916 18 1 -0.000126760 0.000003877 0.000194402 19 1 0.000037178 0.000038849 -0.000041502 ------------------------------------------------------------------- Cartesian Forces: Max 0.014885200 RMS 0.004935599 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 = 0.000002550 at pt 17 Maximum DWI gradient std dev = 0.006578379 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.90945 # 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 0.520514 -0.393986 1.747541 2 6 0 0.193310 0.822459 1.082619 3 6 0 -1.103103 0.919612 0.376625 4 6 0 -1.611929 -0.368510 -0.166986 5 6 0 -0.658219 -1.513078 -0.009521 6 6 0 0.084736 -1.585308 1.214065 7 1 0 1.209765 -0.372710 2.593144 8 1 0 0.587887 1.754707 1.492849 9 1 0 -0.893969 -2.435727 -0.549891 10 1 0 0.404482 -2.545338 1.602401 11 8 0 2.704830 0.481997 -0.344560 12 16 0 1.330205 0.386434 -0.748725 13 8 0 0.542198 -0.877138 -1.099508 14 6 0 -2.783978 -0.514405 -0.794835 15 1 0 -3.133364 -1.453696 -1.199704 16 1 0 -3.482875 0.297855 -0.945356 17 6 0 -1.729912 2.090920 0.197805 18 1 0 -2.657213 2.197736 -0.343451 19 1 0 -1.364082 3.026200 0.592914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424402 0.000000 3 C 2.498215 1.479375 0.000000 4 C 2.865899 2.497761 1.487842 0.000000 5 C 2.393542 2.715253 2.503000 1.498130 0.000000 6 C 1.376135 2.413796 2.896013 2.503313 1.433305 7 H 1.091130 2.177911 3.454332 3.947188 3.400539 8 H 2.164784 1.092276 2.191526 3.478835 3.806351 9 H 3.383439 3.803031 3.487186 2.221592 1.094925 10 H 2.159362 3.414209 3.972557 3.454739 2.189334 11 O 3.148883 2.908692 3.900252 4.403329 3.924623 12 S 2.737881 2.199197 2.733437 3.092655 2.847524 13 O 2.887835 2.787836 2.848560 2.401784 1.741692 14 C 4.171072 3.765140 2.500812 1.337602 2.476473 15 H 4.812491 4.632131 3.498480 2.135158 2.747073 16 H 4.874163 4.231102 2.792406 2.133153 3.483382 17 C 3.693353 2.467928 1.340459 2.489134 3.765675 18 H 4.602958 3.471389 2.137141 2.776577 4.228194 19 H 4.072166 2.742581 2.133683 3.487540 4.633164 6 7 8 9 10 6 C 0.000000 7 H 2.153588 0.000000 8 H 3.389187 2.474528 0.000000 9 H 2.189205 4.308179 4.891669 0.000000 10 H 1.083835 2.519993 4.305349 2.516018 0.000000 11 O 3.683471 3.405268 3.078524 4.637524 4.271652 12 S 3.048197 3.429124 2.729076 3.598760 3.870406 13 O 2.462397 3.786261 3.694457 2.189487 3.178390 14 C 3.662245 5.239128 4.663887 2.706218 4.476349 15 H 4.024895 5.866600 5.602803 2.530126 4.643256 16 H 4.575725 5.915362 4.963705 3.785671 5.448519 17 C 4.223788 4.522037 2.676260 4.663517 5.293715 18 H 4.924995 5.494025 3.754857 4.961918 5.971354 19 H 4.873491 4.709373 2.497350 5.599969 5.932024 11 12 13 14 15 11 O 0.000000 12 S 1.435993 0.000000 13 O 2.663488 1.529908 0.000000 14 C 5.596658 4.211904 3.359740 0.000000 15 H 6.209886 4.849011 3.721857 1.080859 0.000000 16 H 6.219530 4.817909 4.195901 1.082072 1.804101 17 C 4.748655 3.628430 3.956624 2.980622 4.060420 18 H 5.629855 4.398246 4.501412 2.752367 3.780588 19 H 4.889567 4.003441 4.662000 4.059290 5.139387 16 17 18 19 16 H 0.000000 17 C 2.755863 0.000000 18 H 2.157210 1.079007 0.000000 19 H 3.781458 1.079208 1.798700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5795549 0.9565769 0.8652917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8995396817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125215918007E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552153 -0.004364915 0.000752118 2 6 0.009847832 -0.000439244 -0.016365257 3 6 -0.000208313 0.000622702 -0.000213512 4 6 -0.000373059 0.001015454 -0.000835203 5 6 0.017998680 0.009587183 -0.019413500 6 6 0.003555161 0.002035817 0.002454414 7 1 -0.001087597 0.000342845 0.000803021 8 1 0.000321076 -0.000215211 -0.000416094 9 1 0.000628889 0.000261998 -0.000493423 10 1 -0.001386405 -0.000113614 0.000528845 11 8 -0.000431926 -0.002298102 0.001739970 12 16 -0.009305538 0.009608914 0.014464096 13 8 -0.019133262 -0.015381636 0.014742959 14 6 -0.000350907 -0.000791308 0.000940955 15 1 0.000126422 -0.000030633 -0.000114842 16 1 -0.000249063 -0.000198682 0.000417742 17 6 -0.000389575 0.000303933 0.000802543 18 1 -0.000173719 -0.000001164 0.000274398 19 1 0.000059150 0.000055663 -0.000069230 ------------------------------------------------------------------- Cartesian Forces: Max 0.019413500 RMS 0.006526084 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 = 0.000006719 at pt 27 Maximum DWI gradient std dev = 0.005467423 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21262 # 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 0.521018 -0.398478 1.748294 2 6 0 0.203504 0.821987 1.065741 3 6 0 -1.103301 0.920219 0.376366 4 6 0 -1.612308 -0.367479 -0.167807 5 6 0 -0.639823 -1.503250 -0.029350 6 6 0 0.088337 -1.583100 1.216577 7 1 0 1.196654 -0.368395 2.603834 8 1 0 0.592015 1.752225 1.487491 9 1 0 -0.886730 -2.432742 -0.555748 10 1 0 0.387413 -2.547481 1.609220 11 8 0 2.704501 0.480169 -0.343173 12 16 0 1.326578 0.390278 -0.743102 13 8 0 0.527611 -0.889171 -1.088437 14 6 0 -2.784344 -0.515235 -0.793831 15 1 0 -3.131793 -1.454161 -1.201148 16 1 0 -3.486067 0.295477 -0.940217 17 6 0 -1.730291 2.091238 0.198673 18 1 0 -2.659328 2.197680 -0.339864 19 1 0 -1.363289 3.026855 0.591972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433955 0.000000 3 C 2.501911 1.480752 0.000000 4 C 2.867662 2.496726 1.487743 0.000000 5 C 2.393343 2.705024 2.500524 1.501623 0.000000 6 C 1.368672 2.412562 2.896992 2.507279 1.445313 7 H 1.090568 2.183824 3.451367 3.946171 3.405026 8 H 2.167621 1.092775 2.191102 3.477383 3.796887 9 H 3.380621 3.796195 3.486845 2.223122 1.096364 10 H 2.157639 3.417968 3.970781 3.450959 2.197850 11 O 3.148627 2.890825 3.900094 4.402738 3.900890 12 S 2.734615 2.172460 2.727335 3.089047 2.821636 13 O 2.878865 2.770124 2.842430 2.387253 1.691645 14 C 4.171504 3.764758 2.501159 1.336939 2.481849 15 H 4.812142 4.630750 3.498716 2.134832 2.754167 16 H 4.875079 4.232495 2.793075 2.132394 3.488009 17 C 3.697080 2.470297 1.340141 2.488678 3.763172 18 H 4.605978 3.473336 2.136846 2.775950 4.227494 19 H 4.076837 2.746041 2.133541 3.487231 4.629395 6 7 8 9 10 6 C 0.000000 7 H 2.151361 0.000000 8 H 3.384003 2.471607 0.000000 9 H 2.194035 4.311030 4.886252 0.000000 10 H 1.083350 2.528348 4.306292 2.514695 0.000000 11 O 3.678887 3.417384 3.071165 4.628951 4.283386 12 S 3.044307 3.434304 2.714779 3.592114 3.878902 13 O 2.446955 3.788362 3.690057 2.160262 3.169700 14 C 3.665293 5.235841 4.663218 2.708220 4.468190 15 H 4.028805 5.864489 5.601468 2.532681 4.634472 16 H 4.577902 5.910068 4.964538 3.787816 5.439292 17 C 4.224251 4.516814 2.677515 4.663383 5.290750 18 H 4.926101 5.488050 3.756179 4.962814 5.966415 19 H 4.873298 4.704107 2.499970 5.599248 5.930681 11 12 13 14 15 11 O 0.000000 12 S 1.437601 0.000000 13 O 2.677566 1.547448 0.000000 14 C 5.596547 4.209775 3.345993 0.000000 15 H 6.208066 4.846528 3.704478 1.080838 0.000000 16 H 6.222034 4.817613 4.187478 1.082173 1.804114 17 C 4.749371 3.622796 3.954442 2.981576 4.061227 18 H 5.632097 4.395082 4.499510 2.753475 3.781663 19 H 4.889481 3.996166 4.662031 4.060326 5.140272 16 17 18 19 16 H 0.000000 17 C 2.757640 0.000000 18 H 2.159236 1.079102 0.000000 19 H 3.783413 1.079238 1.798768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838224 0.9597272 0.8665133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1430436373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.555851957250E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.31D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.91D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.46D-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 0.000739306 -0.004449679 0.001048067 2 6 0.011894106 -0.000776901 -0.019327099 3 6 -0.000223139 0.000671748 -0.000412375 4 6 -0.000388811 0.001142789 -0.000930845 5 6 0.020896907 0.011089852 -0.022136984 6 6 0.003772093 0.002043689 0.002422386 7 1 -0.001357105 0.000444698 0.000996585 8 1 0.000436976 -0.000250557 -0.000568111 9 1 0.000657354 0.000305931 -0.000508549 10 1 -0.001721215 -0.000132700 0.000615324 11 8 -0.000580071 -0.002936962 0.002176294 12 16 -0.011243962 0.012253827 0.017435690 13 8 -0.021761523 -0.018565355 0.016254955 14 6 -0.000444944 -0.000969742 0.001213177 15 1 0.000163971 -0.000040156 -0.000139631 16 1 -0.000311442 -0.000253459 0.000511540 17 6 -0.000392274 0.000363683 0.001080378 18 1 -0.000222053 -0.000012783 0.000369589 19 1 0.000085826 0.000072075 -0.000100393 ------------------------------------------------------------------- Cartesian Forces: Max 0.022136984 RMS 0.007612633 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004713037 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51579 # 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 0.521605 -0.402342 1.749177 2 6 0 0.214203 0.821236 1.048472 3 6 0 -1.103440 0.920793 0.375906 4 6 0 -1.612610 -0.366482 -0.168630 5 6 0 -0.621522 -1.493532 -0.048689 6 6 0 0.091565 -1.581197 1.218645 7 1 0 1.182322 -0.363524 2.615111 8 1 0 0.597023 1.749701 1.480979 9 1 0 -0.880227 -2.429708 -0.560937 10 1 0 0.369028 -2.549517 1.616021 11 8 0 2.704068 0.478102 -0.341677 12 16 0 1.322742 0.394519 -0.737203 13 8 0 0.513484 -0.901624 -1.078008 14 6 0 -2.784735 -0.516135 -0.792681 15 1 0 -3.129984 -1.454680 -1.202660 16 1 0 -3.489542 0.292754 -0.934652 17 6 0 -1.730606 2.091561 0.199714 18 1 0 -2.661759 2.197480 -0.335589 19 1 0 -1.362273 3.027623 0.590809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443131 0.000000 3 C 2.505461 1.482714 0.000000 4 C 2.869520 2.495848 1.487565 0.000000 5 C 2.393691 2.694504 2.498298 1.505617 0.000000 6 C 1.362387 2.411573 2.897965 2.510832 1.456816 7 H 1.089907 2.189810 3.447930 3.944727 3.409781 8 H 2.170002 1.093462 2.190856 3.475905 3.787254 9 H 3.378161 3.789012 3.486167 2.224228 1.098067 10 H 2.156704 3.421704 3.968514 3.446376 2.206253 11 O 3.148014 2.872226 3.899746 4.401929 3.877207 12 S 2.731097 2.144664 2.720724 3.085238 2.796239 13 O 2.870945 2.753132 2.837167 2.373525 1.642587 14 C 4.172035 3.764576 2.501421 1.336305 2.487633 15 H 4.811950 4.629361 3.498803 2.134436 2.761438 16 H 4.876002 4.234359 2.793828 2.131725 3.493034 17 C 3.700384 2.473135 1.339805 2.488287 3.760939 18 H 4.608593 3.475749 2.136471 2.775336 4.227109 19 H 4.081111 2.750068 2.133520 3.487028 4.625853 6 7 8 9 10 6 C 0.000000 7 H 2.150023 0.000000 8 H 3.379229 2.468715 0.000000 9 H 2.198013 4.313990 4.880486 0.000000 10 H 1.082837 2.537360 4.307377 2.512795 0.000000 11 O 3.674301 3.430254 3.062463 4.620672 4.295517 12 S 3.040492 3.439819 2.698799 3.586140 3.887747 13 O 2.431965 3.791573 3.685772 2.131862 3.161363 14 C 3.667818 5.232005 4.662599 2.709727 4.459003 15 H 4.032010 5.861910 5.600050 2.534540 4.624577 16 H 4.579596 5.904052 4.965680 3.789457 5.428903 17 C 4.224651 4.510735 2.678873 4.663004 5.287153 18 H 4.926950 5.481088 3.757670 4.963417 5.960573 19 H 4.873299 4.698153 2.502863 5.598334 5.928992 11 12 13 14 15 11 O 0.000000 12 S 1.439267 0.000000 13 O 2.691558 1.565578 0.000000 14 C 5.596327 4.207581 3.332906 0.000000 15 H 6.205893 4.843858 3.687312 1.080809 0.000000 16 H 6.224691 4.817408 4.179869 1.082224 1.804061 17 C 4.750020 3.616725 3.953185 2.982635 4.062110 18 H 5.634572 4.391835 4.498644 2.754589 3.782766 19 H 4.889245 3.988253 4.662874 4.061485 5.141243 16 17 18 19 16 H 0.000000 17 C 2.759773 0.000000 18 H 2.161500 1.079265 0.000000 19 H 3.785738 1.079276 1.798893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5879762 0.9628853 0.8676810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3853622626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.103113714009E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835123 -0.003948607 0.001186538 2 6 0.013263224 -0.001196059 -0.021017520 3 6 -0.000092425 0.000673029 -0.000723728 4 6 -0.000263738 0.001181875 -0.001011833 5 6 0.021688753 0.011417758 -0.022548326 6 6 0.003515086 0.001860542 0.002022299 7 1 -0.001567605 0.000531283 0.001111620 8 1 0.000566084 -0.000267493 -0.000738901 9 1 0.000620318 0.000323138 -0.000476061 10 1 -0.001959393 -0.000120501 0.000646581 11 8 -0.000851954 -0.003583526 0.002491032 12 16 -0.012747433 0.014320072 0.019474194 13 8 -0.021852775 -0.020139971 0.015903792 14 6 -0.000502285 -0.001143904 0.001495639 15 1 0.000200364 -0.000051834 -0.000155662 16 1 -0.000365128 -0.000307024 0.000597073 17 6 -0.000333060 0.000395205 0.001394010 18 1 -0.000269518 -0.000029505 0.000479863 19 1 0.000116361 0.000085524 -0.000130611 ------------------------------------------------------------------- Cartesian Forces: Max 0.022548326 RMS 0.008044751 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 = 0.000010597 at pt 19 Maximum DWI gradient std dev = 0.004273390 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81895 # 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 0.522219 -0.405538 1.750083 2 6 0 0.225683 0.820116 1.030427 3 6 0 -1.103400 0.921351 0.375141 4 6 0 -1.612752 -0.365498 -0.169510 5 6 0 -0.603613 -1.484127 -0.067259 6 6 0 0.094357 -1.579523 1.220235 7 1 0 1.166363 -0.357916 2.627064 8 1 0 0.603322 1.747107 1.472766 9 1 0 -0.874449 -2.426675 -0.565518 10 1 0 0.348974 -2.551336 1.622891 11 8 0 2.703426 0.475636 -0.340029 12 16 0 1.318530 0.399284 -0.730857 13 8 0 0.500226 -0.914437 -1.068462 14 6 0 -2.785155 -0.517173 -0.791297 15 1 0 -3.127842 -1.455320 -1.204257 16 1 0 -3.493462 0.289523 -0.928328 17 6 0 -1.730840 2.091889 0.201030 18 1 0 -2.664669 2.197096 -0.330183 19 1 0 -1.360931 3.028516 0.589382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451917 0.000000 3 C 2.508732 1.485298 0.000000 4 C 2.871331 2.495069 1.487300 0.000000 5 C 2.394491 2.683688 2.496363 1.510015 0.000000 6 C 1.357220 2.410714 2.898823 2.513855 1.467619 7 H 1.089167 2.195879 3.443763 3.942634 3.414754 8 H 2.171949 1.094343 2.190789 3.474356 3.777465 9 H 3.376046 3.781400 3.485188 2.224942 1.100006 10 H 2.156535 3.425332 3.965580 3.440779 2.214264 11 O 3.146855 2.852372 3.898981 4.400679 3.853775 12 S 2.727070 2.115074 2.713215 3.080977 2.771685 13 O 2.864202 2.736673 2.832970 2.360958 1.595435 14 C 4.172505 3.764593 2.501644 1.335722 2.493663 15 H 4.811768 4.627910 3.498775 2.133990 2.768632 16 H 4.876750 4.236778 2.794751 2.131180 3.498357 17 C 3.703104 2.476548 1.339461 2.487970 3.759057 18 H 4.610582 3.478716 2.136017 2.774749 4.227112 19 H 4.084875 2.754795 2.133627 3.486927 4.622624 6 7 8 9 10 6 C 0.000000 7 H 2.149579 0.000000 8 H 3.374802 2.465875 0.000000 9 H 2.201174 4.317090 4.874307 0.000000 10 H 1.082304 2.547073 4.308578 2.510267 0.000000 11 O 3.669516 3.443982 3.051770 4.612532 4.308023 12 S 3.036617 3.445597 2.680318 3.580858 3.896964 13 O 2.417686 3.796098 3.681343 2.104649 3.153680 14 C 3.669664 5.227336 4.662051 2.710714 4.448470 15 H 4.034372 5.858627 5.598533 2.535606 4.613271 16 H 4.580622 5.896945 4.967236 3.790593 5.416965 17 C 4.224854 4.503440 2.680392 4.662448 5.282694 18 H 4.927359 5.472677 3.759372 4.963822 5.953499 19 H 4.873383 4.691192 2.506125 5.597282 5.926775 11 12 13 14 15 11 O 0.000000 12 S 1.441011 0.000000 13 O 2.704997 1.584128 0.000000 14 C 5.595876 4.205208 3.320898 0.000000 15 H 6.203158 4.840857 3.670677 1.080782 0.000000 16 H 6.227532 4.817293 4.173572 1.082236 1.803966 17 C 4.750551 3.609984 3.953133 2.983872 4.063143 18 H 5.637372 4.388456 4.499250 2.755794 3.784003 19 H 4.888763 3.979373 4.664679 4.062831 5.142363 16 17 18 19 16 H 0.000000 17 C 2.762391 0.000000 18 H 2.164142 1.079486 0.000000 19 H 3.788563 1.079315 1.799053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5920990 0.9661216 0.8688183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6293483931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.150900006464E-01 A.U. after 15 cycles NFock= 14 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=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000791974 -0.003040443 0.001096075 2 6 0.013844273 -0.001626622 -0.021394453 3 6 0.000216153 0.000638446 -0.001122654 4 6 -0.000016340 0.001141448 -0.001071956 5 6 0.020094129 0.010422548 -0.020567132 6 6 0.002857875 0.001600735 0.001431601 7 1 -0.001697777 0.000594767 0.001128830 8 1 0.000692188 -0.000264054 -0.000904943 9 1 0.000520770 0.000302167 -0.000400200 10 1 -0.002071007 -0.000074330 0.000629973 11 8 -0.001242463 -0.004224918 0.002679638 12 16 -0.013708528 0.015704902 0.020416205 13 8 -0.019210693 -0.019874817 0.013613153 14 6 -0.000519792 -0.001311598 0.001775689 15 1 0.000229776 -0.000065899 -0.000157792 16 1 -0.000403256 -0.000354291 0.000666913 17 6 -0.000214866 0.000387604 0.001734142 18 1 -0.000312004 -0.000048761 0.000601455 19 1 0.000149589 0.000093116 -0.000154541 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394453 RMS 0.007795155 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= -0.0014299852 Current lowest Hessian eigenvalue = 0.0001625890 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010720 at pt 19 Maximum DWI gradient std dev = 0.004576809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 2.12204 # 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 0.522776 -0.408023 1.750867 2 6 0 0.238291 0.818531 1.011095 3 6 0 -1.102994 0.921913 0.373911 4 6 0 -1.612636 -0.364508 -0.170508 5 6 0 -0.586670 -1.475406 -0.084607 6 6 0 0.096608 -1.577968 1.221378 7 1 0 1.148234 -0.351291 2.639759 8 1 0 0.611426 1.744419 1.462190 9 1 0 -0.869566 -2.423829 -0.569429 10 1 0 0.326820 -2.552763 1.630043 11 8 0 2.702431 0.472523 -0.338149 12 16 0 1.313736 0.404812 -0.723856 13 8 0 0.488523 -0.927541 -1.060272 14 6 0 -2.785610 -0.518446 -0.789543 15 1 0 -3.125266 -1.456181 -1.205901 16 1 0 -3.498018 0.285567 -0.920845 17 6 0 -1.730957 2.092213 0.202781 18 1 0 -2.668283 2.196470 -0.322977 19 1 0 -1.359092 3.029544 0.587644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460352 0.000000 3 C 2.511547 1.488535 0.000000 4 C 2.872901 2.494333 1.486945 0.000000 5 C 2.395652 2.672690 2.494789 1.514622 0.000000 6 C 1.353052 2.409875 2.899423 2.516217 1.477493 7 H 1.088368 2.202050 3.438480 3.939566 3.419898 8 H 2.173523 1.095439 2.190914 3.472712 3.767665 9 H 3.374295 3.773367 3.484017 2.225330 1.102083 10 H 2.157060 3.428783 3.961769 3.433939 2.221529 11 O 3.144876 2.830577 3.897466 4.398696 3.831044 12 S 2.722237 2.082739 2.704269 3.075988 2.748710 13 O 2.858947 2.720651 2.830246 2.350225 1.551811 14 C 4.172685 3.764808 2.501891 1.335204 2.499609 15 H 4.811375 4.626327 3.498675 2.133504 2.775272 16 H 4.877078 4.239864 2.795973 2.130790 3.503750 17 C 3.705005 2.480640 1.339113 2.487734 3.757644 18 H 4.611624 3.482333 2.135481 2.774211 4.227601 19 H 4.087956 2.760349 2.133864 3.486928 4.619863 6 7 8 9 10 6 C 0.000000 7 H 2.149991 0.000000 8 H 3.370651 2.463094 0.000000 9 H 2.203624 4.320395 4.867762 0.000000 10 H 1.081772 2.557484 4.309867 2.507118 0.000000 11 O 3.664281 3.458632 3.038296 4.604510 4.320841 12 S 3.032616 3.451520 2.658305 3.576572 3.906674 13 O 2.404699 3.802303 3.676587 2.079473 3.147267 14 C 3.670637 5.221416 4.661622 2.711118 4.436222 15 H 4.035714 5.854288 5.596912 2.535670 4.600214 16 H 4.580744 5.888220 4.969370 3.791184 5.403012 17 C 4.224661 4.494365 2.682132 4.661859 5.277057 18 H 4.927073 5.462115 3.761339 4.964201 5.944759 19 H 4.873382 4.682724 2.509845 5.596225 5.923770 11 12 13 14 15 11 O 0.000000 12 S 1.442854 0.000000 13 O 2.717173 1.602909 0.000000 14 C 5.595031 4.202542 3.310680 0.000000 15 H 6.199592 4.837396 3.655152 1.080771 0.000000 16 H 6.230574 4.817260 4.169362 1.082220 1.803853 17 C 4.750887 3.602240 3.954783 2.985388 4.064429 18 H 5.640638 4.384885 4.502053 2.757213 3.785532 19 H 4.887885 3.969038 4.667744 4.064460 5.143725 16 17 18 19 16 H 0.000000 17 C 2.765684 0.000000 18 H 2.167362 1.079755 0.000000 19 H 3.792091 1.079349 1.799229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5962388 0.9695075 0.8699414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8744518345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.194939730824E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589639 -0.001924897 0.000756464 2 6 0.013538126 -0.001959744 -0.020449538 3 6 0.000699425 0.000580058 -0.001577209 4 6 0.000306646 0.001026758 -0.001101869 5 6 0.016265001 0.008187899 -0.016538997 6 6 0.001894738 0.001347276 0.000864207 7 1 -0.001725538 0.000627992 0.001034973 8 1 0.000790744 -0.000238778 -0.001030650 9 1 0.000368675 0.000237391 -0.000288873 10 1 -0.002032006 0.000004225 0.000581052 11 8 -0.001711295 -0.004840903 0.002757648 12 16 -0.013978407 0.016375782 0.020080078 13 8 -0.014130285 -0.017847507 0.009654984 14 6 -0.000501688 -0.001460320 0.002037709 15 1 0.000244337 -0.000082281 -0.000138485 16 1 -0.000417213 -0.000388496 0.000708432 17 6 -0.000041465 0.000331250 0.002088969 18 1 -0.000343078 -0.000067521 0.000726976 19 1 0.000183644 0.000091815 -0.000165871 ------------------------------------------------------------------- Cartesian Forces: Max 0.020449538 RMS 0.006961825 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 = 0.000009801 at pt 29 Maximum DWI gradient std dev = 0.005446075 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30292 NET REACTION COORDINATE UP TO THIS POINT = 2.42496 # 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 0.523127 -0.409680 1.751298 2 6 0 0.252330 0.816410 0.990016 3 6 0 -1.101922 0.922505 0.371952 4 6 0 -1.612128 -0.363513 -0.171701 5 6 0 -0.571687 -1.468022 -0.099969 6 6 0 0.098067 -1.576404 1.222171 7 1 0 1.127430 -0.343285 2.653039 8 1 0 0.621907 1.741666 1.448554 9 1 0 -0.865963 -2.421534 -0.572447 10 1 0 0.302276 -2.553484 1.637851 11 8 0 2.700872 0.468365 -0.335899 12 16 0 1.308129 0.411458 -0.716026 13 8 0 0.479531 -0.940774 -1.054242 14 6 0 -2.786115 -0.520091 -0.787208 15 1 0 -3.122187 -1.457430 -1.207400 16 1 0 -3.503393 0.280610 -0.911754 17 6 0 -1.730877 2.092503 0.205236 18 1 0 -2.672909 2.195522 -0.312938 19 1 0 -1.356475 3.030697 0.585590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468393 0.000000 3 C 2.513582 1.492400 0.000000 4 C 2.873912 2.493593 1.486509 0.000000 5 C 2.397060 2.661898 2.493688 1.519080 0.000000 6 C 1.349777 2.408994 2.899550 2.517687 1.486059 7 H 1.087532 2.208243 3.431558 3.935065 3.425067 8 H 2.174788 1.096788 2.191275 3.471011 3.758283 9 H 3.372969 3.765123 3.482839 2.225491 1.104092 10 H 2.158134 3.431963 3.956864 3.425696 2.227568 11 O 3.141644 2.806162 3.894681 4.395561 3.809843 12 S 2.716281 2.046773 2.693178 3.069979 2.728677 13 O 2.855699 2.705237 2.829635 2.342466 1.514492 14 C 4.172204 3.765223 2.502247 1.334770 2.504908 15 H 4.810405 4.624538 3.498559 2.132981 2.780570 16 H 4.876598 4.243732 2.797676 2.130600 3.508790 17 C 3.705639 2.485438 1.338758 2.487609 3.756888 18 H 4.611159 3.486640 2.134864 2.773782 4.228717 19 H 4.089984 2.766745 2.134224 3.487049 4.617830 6 7 8 9 10 6 C 0.000000 7 H 2.151175 0.000000 8 H 3.366786 2.460358 0.000000 9 H 2.205505 4.323944 4.861116 0.000000 10 H 1.081285 2.568358 4.311185 2.503520 0.000000 11 O 3.658313 3.473938 3.021202 4.596715 4.333651 12 S 3.028605 3.457295 2.631684 3.573952 3.917060 13 O 2.394075 3.810603 3.671477 2.057944 3.143186 14 C 3.670410 5.213674 4.661415 2.710829 4.421963 15 H 4.035717 5.848381 5.595226 2.534405 4.585165 16 H 4.579591 5.877203 4.972307 3.791141 5.386622 17 C 4.223751 4.482713 2.684123 4.661481 5.269847 18 H 4.925677 5.448406 3.763595 4.964837 5.933832 19 H 4.873019 4.672032 2.514021 5.595398 5.919610 11 12 13 14 15 11 O 0.000000 12 S 1.444808 0.000000 13 O 2.726911 1.621572 0.000000 14 C 5.593546 4.199486 3.303442 0.000000 15 H 6.194855 4.833414 3.641809 1.080792 0.000000 16 H 6.233760 4.817278 4.168425 1.082183 1.803749 17 C 4.750900 3.593075 3.958909 2.987327 4.066118 18 H 5.644565 4.381098 4.508189 2.759040 3.787609 19 H 4.886384 3.956606 4.672531 4.066514 5.145468 16 17 18 19 16 H 0.000000 17 C 2.769917 0.000000 18 H 2.171445 1.080066 0.000000 19 H 3.796613 1.079376 1.799407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6003704 0.9731043 0.8710587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1146193242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.232294533303E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.40D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.99D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238650 -0.000788960 0.000208845 2 6 0.012230198 -0.002050786 -0.018137396 3 6 0.001293503 0.000506528 -0.002040998 4 6 0.000650582 0.000831486 -0.001104029 5 6 0.011075718 0.005187983 -0.011407726 6 6 0.000726005 0.001141661 0.000499353 7 1 -0.001624886 0.000622255 0.000826179 8 1 0.000826409 -0.000189992 -0.001066091 9 1 0.000194559 0.000140278 -0.000161848 10 1 -0.001828320 0.000105685 0.000517918 11 8 -0.002177551 -0.005394135 0.002745907 12 16 -0.013364294 0.016262336 0.018212070 13 8 -0.007658477 -0.014528295 0.004908397 14 6 -0.000457695 -0.001565623 0.002260557 15 1 0.000233997 -0.000100361 -0.000088308 16 1 -0.000397194 -0.000400705 0.000705526 17 6 0.000176621 0.000223737 0.002436027 18 1 -0.000352294 -0.000081730 0.000841707 19 1 0.000214469 0.000078639 -0.000156088 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212070 RMS 0.005786414 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 = 0.000007800 at pt 33 Maximum DWI gradient std dev = 0.006710221 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30254 NET REACTION COORDINATE UP TO THIS POINT = 2.72750 # 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 0.523011 -0.410271 1.751016 2 6 0 0.267581 0.813870 0.967456 3 6 0 -1.099774 0.923137 0.368884 4 6 0 -1.611022 -0.362584 -0.173208 5 6 0 -0.559901 -1.462834 -0.112399 6 6 0 0.098226 -1.574689 1.222814 7 1 0 1.104203 -0.333665 2.666038 8 1 0 0.634893 1.739057 1.431796 9 1 0 -0.864046 -2.420290 -0.574314 10 1 0 0.275842 -2.552975 1.646775 11 8 0 2.698488 0.462599 -0.333105 12 16 0 1.301612 0.419565 -0.707531 13 8 0 0.474795 -0.953762 -1.051285 14 6 0 -2.786683 -0.522269 -0.783995 15 1 0 -3.118741 -1.459324 -1.208173 16 1 0 -3.509590 0.274453 -0.900773 17 6 0 -1.730459 2.092700 0.208786 18 1 0 -2.678805 2.194201 -0.298764 19 1 0 -1.352715 3.031876 0.583439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475714 0.000000 3 C 2.514298 1.496626 0.000000 4 C 2.873848 2.492851 1.486041 0.000000 5 C 2.398520 2.652206 2.493182 1.522860 0.000000 6 C 1.347333 2.408132 2.898885 2.517857 1.492795 7 H 1.086701 2.214036 3.422570 3.928689 3.429865 8 H 2.175783 1.098408 2.191934 3.469448 3.750224 9 H 3.372129 3.757316 3.481909 2.225536 1.105708 10 H 2.159430 3.434703 3.950782 3.416197 2.231942 11 O 3.136585 2.779237 3.889946 4.390714 3.791187 12 S 2.709114 2.007554 2.679348 3.062792 2.713455 13 O 2.854925 2.691241 2.831766 2.339047 1.487029 14 C 4.170479 3.765817 2.502797 1.334444 2.508837 15 H 4.808291 4.622548 3.498494 2.132419 2.783594 16 H 4.874700 4.248326 2.800006 2.130664 3.512885 17 C 3.704249 2.490612 1.338384 2.487691 3.757018 18 H 4.608307 3.491392 2.134173 2.773640 4.230649 19 H 4.090227 2.773514 2.134664 3.487348 4.616835 6 7 8 9 10 6 C 0.000000 7 H 2.152910 0.000000 8 H 3.363420 2.457597 0.000000 9 H 2.206961 4.327572 4.855045 0.000000 10 H 1.080895 2.578840 4.312386 2.500037 0.000000 11 O 3.651409 3.488645 3.000441 4.589213 4.345437 12 S 3.025131 3.462267 2.600441 3.573877 3.928225 13 O 2.387233 3.820886 3.666415 2.042229 3.142705 14 C 3.668456 5.203584 4.661599 2.709794 4.405845 15 H 4.033842 5.840366 5.593643 2.531577 4.568369 16 H 4.576602 5.863363 4.976212 3.790398 5.367852 17 C 4.221620 4.467733 2.686206 4.661651 5.260736 18 H 4.922563 5.430590 3.765978 4.966166 5.920366 19 H 4.871803 4.658383 2.518268 5.595114 5.913835 11 12 13 14 15 11 O 0.000000 12 S 1.446827 0.000000 13 O 2.732522 1.639458 0.000000 14 C 5.591097 4.196076 3.300737 0.000000 15 H 6.188674 4.829119 3.632314 1.080862 0.000000 16 H 6.236816 4.817267 4.172108 1.082126 1.803674 17 C 4.750415 3.582244 3.966340 2.989864 4.068412 18 H 5.649328 4.377230 4.518977 2.761575 3.790622 19 H 4.884003 3.941601 4.679469 4.069163 5.147776 16 17 18 19 16 H 0.000000 17 C 2.775329 0.000000 18 H 2.176707 1.080403 0.000000 19 H 3.802418 1.079401 1.799582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043178 0.9769137 0.8721733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3374836877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.261922098596E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205802 0.000172029 -0.000402480 2 6 0.009893420 -0.001744598 -0.014503932 3 6 0.001815907 0.000422452 -0.002419049 4 6 0.000964913 0.000555494 -0.001113323 5 6 0.006264972 0.002382887 -0.006774762 6 6 -0.000480925 0.001007257 0.000398833 7 1 -0.001380091 0.000567854 0.000534734 8 1 0.000757478 -0.000119246 -0.000957260 9 1 0.000059595 0.000045267 -0.000060406 10 1 -0.001485599 0.000202620 0.000452693 11 8 -0.002514879 -0.005817858 0.002652069 12 16 -0.011714721 0.015217452 0.014629723 13 8 -0.001737980 -0.010846393 0.000975276 14 6 -0.000395774 -0.001599109 0.002416641 15 1 0.000189936 -0.000118744 -0.000002072 16 1 -0.000337798 -0.000381689 0.000648708 17 6 0.000399288 0.000086738 0.002722678 18 1 -0.000324723 -0.000084672 0.000916144 19 1 0.000232783 0.000052259 -0.000114215 ------------------------------------------------------------------- Cartesian Forces: Max 0.015217452 RMS 0.004572190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005165 at pt 33 Maximum DWI gradient std dev = 0.007474279 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30208 NET REACTION COORDINATE UP TO THIS POINT = 3.02958 # 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 0.522057 -0.409558 1.749689 2 6 0 0.282748 0.811487 0.945160 3 6 0 -1.096284 0.923790 0.364374 4 6 0 -1.609043 -0.361886 -0.175264 5 6 0 -0.551563 -1.460218 -0.121797 6 6 0 0.096413 -1.572647 1.223584 7 1 0 1.080286 -0.322753 2.677098 8 1 0 0.649113 1.737094 1.413672 9 1 0 -0.863450 -2.420358 -0.575291 10 1 0 0.249015 -2.550687 1.657050 11 8 0 2.695076 0.454568 -0.329620 12 16 0 1.294466 0.429188 -0.699275 13 8 0 0.475227 -0.966135 -1.051415 14 6 0 -2.787309 -0.525133 -0.779570 15 1 0 -3.115500 -1.462194 -1.207032 16 1 0 -3.516218 0.267179 -0.888007 17 6 0 -1.729564 2.092744 0.213862 18 1 0 -2.685871 2.192676 -0.279565 19 1 0 -1.347589 3.032818 0.582001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481718 0.000000 3 C 2.513155 1.500551 0.000000 4 C 2.872160 2.492193 1.485629 0.000000 5 C 2.399793 2.644828 2.493307 1.525600 0.000000 6 C 1.345636 2.407558 2.897062 2.516206 1.497519 7 H 1.085929 2.218598 3.411747 3.920457 3.433740 8 H 2.176504 1.100216 2.192921 3.468387 3.744609 9 H 3.371718 3.751049 3.481453 2.225587 1.106707 10 H 2.160455 3.436880 3.943709 3.405966 2.234804 11 O 3.129257 2.751687 3.882809 4.383590 3.774951 12 S 2.701395 1.968221 2.663018 3.054627 2.703915 13 O 2.856249 2.680169 2.836533 2.340285 1.470579 14 C 4.166823 3.766497 2.503508 1.334222 2.511098 15 H 4.804380 4.620568 3.498495 2.131815 2.784154 16 H 4.870635 4.253107 2.802798 2.130973 3.515702 17 C 3.700010 2.495158 1.337964 2.488202 3.758176 18 H 4.602206 3.495759 2.133428 2.774207 4.233650 19 H 4.087668 2.779244 2.135068 3.487955 4.616965 6 7 8 9 10 6 C 0.000000 7 H 2.154749 0.000000 8 H 3.360952 2.454613 0.000000 9 H 2.208144 4.330830 4.850591 0.000000 10 H 1.080622 2.587508 4.313280 2.497581 0.000000 11 O 3.643500 3.500304 2.978239 4.581339 4.354496 12 S 3.023254 3.465715 2.567420 3.576575 3.940164 13 O 2.384738 3.831690 3.662560 2.033105 3.146071 14 C 3.664119 5.191128 4.662294 2.708292 4.388537 15 H 4.029451 5.830043 5.592481 2.527628 4.550577 16 H 4.571091 5.846866 4.980800 3.789172 5.347398 17 C 4.217679 4.449428 2.687776 4.662725 5.249668 18 H 4.917135 5.408620 3.767854 4.968778 5.904535 19 H 4.868992 4.641537 2.521388 5.595610 5.905964 11 12 13 14 15 11 O 0.000000 12 S 1.448791 0.000000 13 O 2.732603 1.655924 0.000000 14 C 5.587380 4.192620 3.303411 0.000000 15 H 6.181150 4.825240 3.628168 1.080979 0.000000 16 H 6.239157 4.817110 4.180837 1.082046 1.803630 17 C 4.749361 3.570153 3.977281 2.993160 4.071527 18 H 5.654919 4.373686 4.535017 2.765281 3.795109 19 H 4.880735 3.924413 4.688532 4.072553 5.150852 16 17 18 19 16 H 0.000000 17 C 2.781894 0.000000 18 H 2.183396 1.080731 0.000000 19 H 3.809545 1.079431 1.799759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6077584 0.9808495 0.8733082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5337170605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284428594025E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.62D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640404 0.000790028 -0.000823063 2 6 0.006850414 -0.001019372 -0.010028708 3 6 0.001977651 0.000336406 -0.002550303 4 6 0.001205253 0.000257782 -0.001189723 5 6 0.003329982 0.000646780 -0.003893324 6 6 -0.001446576 0.000955761 0.000430608 7 1 -0.001027056 0.000462586 0.000253286 8 1 0.000571397 -0.000039946 -0.000700575 9 1 0.000018232 -0.000012909 -0.000026269 10 1 -0.001097904 0.000257242 0.000378634 11 8 -0.002600793 -0.006025712 0.002444101 12 16 -0.009138631 0.013162087 0.009691622 13 8 0.001946378 -0.007677340 -0.000861670 14 6 -0.000317802 -0.001555520 0.002478641 15 1 0.000116046 -0.000135296 0.000107321 16 1 -0.000250434 -0.000331289 0.000553753 17 6 0.000531268 -0.000020844 0.002860883 18 1 -0.000250957 -0.000067361 0.000906872 19 1 0.000223937 0.000016917 -0.000032087 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162087 RMS 0.003451262 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 = 0.000003186 at pt 33 Maximum DWI gradient std dev = 0.007825999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30199 NET REACTION COORDINATE UP TO THIS POINT = 3.33158 # 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 0.519842 -0.407450 1.747372 2 6 0 0.295859 0.810278 0.925721 3 6 0 -1.091726 0.924445 0.358370 4 6 0 -1.605842 -0.361557 -0.178367 5 6 0 -0.545114 -1.459507 -0.129544 6 6 0 0.092127 -1.569992 1.224620 7 1 0 1.057926 -0.311502 2.684980 8 1 0 0.661899 1.736457 1.397496 9 1 0 -0.862495 -2.421433 -0.576620 10 1 0 0.222803 -2.546387 1.668395 11 8 0 2.690568 0.443431 -0.325381 12 16 0 1.287305 0.440063 -0.692750 13 8 0 0.480527 -0.977845 -1.053236 14 6 0 -2.787997 -0.528898 -0.773509 15 1 0 -3.113393 -1.466487 -1.202299 16 1 0 -3.522759 0.258994 -0.873418 17 6 0 -1.728253 2.092690 0.220894 18 1 0 -2.693504 2.191607 -0.255584 19 1 0 -1.341358 3.033119 0.583075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485981 0.000000 3 C 2.510064 1.503434 0.000000 4 C 2.868643 2.491721 1.485329 0.000000 5 C 2.400786 2.640595 2.494007 1.527423 0.000000 6 C 1.344513 2.407599 2.893806 2.512327 1.500681 7 H 1.085288 2.221290 3.400247 3.911128 3.436452 8 H 2.176909 1.101983 2.194162 3.468092 3.742048 9 H 3.371635 3.747368 3.481616 2.225816 1.107208 10 H 2.160907 3.438618 3.935838 3.395284 2.236871 11 O 3.119672 2.726620 3.873581 4.373643 3.758878 12 S 2.694712 1.933771 2.645612 3.045896 2.698763 13 O 2.858374 2.673529 2.843117 2.344812 1.461898 14 C 4.160696 3.767087 2.504135 1.334049 2.512219 15 H 4.798178 4.618996 3.498482 2.131200 2.783326 16 H 4.863672 4.257072 2.805361 2.131372 3.517521 17 C 3.692528 2.497678 1.337484 2.489523 3.760416 18 H 4.592659 3.498549 2.132682 2.776259 4.238171 19 H 4.081319 2.781890 2.135256 3.489065 4.617956 6 7 8 9 10 6 C 0.000000 7 H 2.156204 0.000000 8 H 3.359633 2.451243 0.000000 9 H 2.209235 4.333342 4.848604 0.000000 10 H 1.080444 2.593373 4.313809 2.496713 0.000000 11 O 3.634318 3.506810 2.959006 4.571085 4.359359 12 S 3.024083 3.467928 2.537893 3.580961 3.953106 13 O 2.385397 3.840789 3.661478 2.028501 3.151828 14 C 3.656708 5.176827 4.663355 2.707030 4.370134 15 H 4.021940 5.817631 5.592013 2.523873 4.531806 16 H 4.562275 5.828408 4.985109 3.788110 5.325430 17 C 4.211471 4.428844 2.687773 4.665069 5.236689 18 H 4.909213 5.383837 3.768099 4.973509 5.886860 19 H 4.863650 4.621803 2.521439 5.596994 5.895371 11 12 13 14 15 11 O 0.000000 12 S 1.450558 0.000000 13 O 2.726551 1.670719 0.000000 14 C 5.582196 4.189688 3.311050 0.000000 15 H 6.172741 4.822936 3.630048 1.081118 0.000000 16 H 6.240175 4.816860 4.193853 1.081956 1.803615 17 C 4.748100 3.558021 3.991279 2.997435 4.075761 18 H 5.661203 4.371025 4.555891 2.770978 3.801871 19 H 4.877315 3.906602 4.699427 4.076892 5.155010 16 17 18 19 16 H 0.000000 17 C 2.789303 0.000000 18 H 2.191888 1.080983 0.000000 19 H 3.817808 1.079477 1.799942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6103670 0.9847738 0.8745054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7053519415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.300853020748E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965284 0.001030482 -0.000853346 2 6 0.003817809 -0.000144058 -0.005706666 3 6 0.001609051 0.000280817 -0.002292050 4 6 0.001311955 0.000050096 -0.001336337 5 6 0.002104638 0.000000093 -0.002521592 6 6 -0.001911911 0.000950371 0.000393992 7 1 -0.000664941 0.000323915 0.000072817 8 1 0.000325945 0.000023650 -0.000390718 9 1 0.000054074 -0.000028768 -0.000051050 10 1 -0.000762191 0.000259882 0.000278899 11 8 -0.002391944 -0.005929550 0.002054920 12 16 -0.006100453 0.010277129 0.004580779 13 8 0.003455152 -0.005133335 -0.000945519 14 6 -0.000237620 -0.001459461 0.002419334 15 1 0.000036098 -0.000146019 0.000205468 16 1 -0.000162562 -0.000266618 0.000454801 17 6 0.000452194 -0.000044838 0.002770756 18 1 -0.000145575 -0.000027064 0.000780996 19 1 0.000175568 -0.000016724 0.000084516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010277129 RMS 0.002454603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002017 at pt 33 Maximum DWI gradient std dev = 0.009029390 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 = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 3.63329 # 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 0.515946 -0.404020 1.744748 2 6 0 0.305011 0.811151 0.911410 3 6 0 -1.087201 0.925192 0.351480 4 6 0 -1.601212 -0.361505 -0.183167 5 6 0 -0.538734 -1.459495 -0.137076 6 6 0 0.085484 -1.566412 1.225708 7 1 0 1.038546 -0.301280 2.689849 8 1 0 0.670426 1.737671 1.386209 9 1 0 -0.859092 -2.422712 -0.579876 10 1 0 0.197729 -2.540321 1.679560 11 8 0 2.685226 0.428420 -0.320656 12 16 0 1.281050 0.451391 -0.689435 13 8 0 0.490082 -0.988395 -1.055058 14 6 0 -2.788828 -0.533851 -0.765451 15 1 0 -3.113268 -1.472695 -1.192527 16 1 0 -3.529017 0.249921 -0.856561 17 6 0 -1.727167 2.092775 0.230095 18 1 0 -2.700670 2.192160 -0.229377 19 1 0 -1.335471 3.032356 0.589548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488484 0.000000 3 C 2.505610 1.504920 0.000000 4 C 2.863743 2.491367 1.485141 0.000000 5 C 2.401591 2.639520 2.495243 1.528583 0.000000 6 C 1.343821 2.408273 2.889213 2.506327 1.502751 7 H 1.084841 2.222255 3.389838 3.902072 3.438136 8 H 2.176983 1.103359 2.195459 3.468404 3.742238 9 H 3.371902 3.746590 3.482516 2.226364 1.107469 10 H 2.160854 3.440047 3.927419 3.384255 2.238466 11 O 3.108798 2.707377 3.863904 4.360784 3.740567 12 S 2.691163 1.909131 2.629944 3.037193 2.695960 13 O 2.860259 2.672006 2.850963 2.350893 1.457082 14 C 4.152046 3.767324 2.504371 1.333862 2.512886 15 H 4.789660 4.618131 3.498394 2.130695 2.782512 16 H 4.853470 4.259164 2.806745 2.131603 3.518744 17 C 3.682352 2.497299 1.336990 2.492016 3.763750 18 H 4.580823 3.498957 2.132108 2.780674 4.244652 19 H 4.070738 2.780023 2.135053 3.490845 4.619469 6 7 8 9 10 6 C 0.000000 7 H 2.156987 0.000000 8 H 3.359298 2.447920 0.000000 9 H 2.210341 4.335043 4.849093 0.000000 10 H 1.080314 2.596335 4.314014 2.497149 0.000000 11 O 3.623431 3.508155 2.947362 4.556132 4.359120 12 S 3.027983 3.470573 2.517077 3.585063 3.966870 13 O 2.387404 3.846721 3.663844 2.025668 3.157860 14 C 3.645897 5.161586 4.664321 2.706680 4.350117 15 H 4.011066 5.803671 5.592197 2.521742 4.511253 16 H 4.549673 5.808913 4.987860 3.787879 5.301509 17 C 4.203165 4.408067 2.685359 4.668965 5.222236 18 H 4.899672 5.359184 3.765763 4.981094 5.868656 19 H 4.855149 4.600038 2.516844 5.599308 5.881628 11 12 13 14 15 11 O 0.000000 12 S 1.451977 0.000000 13 O 2.713922 1.682943 0.000000 14 C 5.575758 4.188124 3.322911 0.000000 15 H 6.164165 4.823405 3.638348 1.081242 0.000000 16 H 6.239862 4.817184 4.210224 1.081887 1.803642 17 C 4.747907 3.548105 4.007671 3.002898 4.081385 18 H 5.668067 4.369899 4.580238 2.779618 3.811699 19 H 4.875957 3.891447 4.712092 4.082413 5.160603 16 17 18 19 16 H 0.000000 17 C 2.797069 0.000000 18 H 2.202682 1.081064 0.000000 19 H 3.826854 1.079557 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119357 0.9883321 0.8756961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8497743497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.312478714161E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128111 0.000997608 -0.000564132 2 6 0.001607964 0.000450133 -0.002677623 3 6 0.000895466 0.000298375 -0.001700497 4 6 0.001192543 0.000005387 -0.001423784 5 6 0.001620945 -0.000008707 -0.001823602 6 6 -0.001812564 0.000918873 0.000234176 7 1 -0.000398837 0.000197221 0.000013122 8 1 0.000126962 0.000052157 -0.000166910 9 1 0.000099999 -0.000015979 -0.000084226 10 1 -0.000504955 0.000222438 0.000165861 11 8 -0.001919407 -0.005452037 0.001480324 12 16 -0.003308665 0.007098023 0.000951756 13 8 0.003667617 -0.003051132 -0.000452631 14 6 -0.000182393 -0.001329344 0.002214428 15 1 -0.000014713 -0.000143573 0.000252973 16 1 -0.000101150 -0.000213131 0.000372923 17 6 0.000129387 -0.000006992 0.002449550 18 1 -0.000061806 0.000017013 0.000559772 19 1 0.000091718 -0.000036330 0.000198522 ------------------------------------------------------------------- Cartesian Forces: Max 0.007098023 RMS 0.001699721 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009981379 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 = 0.30117 NET REACTION COORDINATE UP TO THIS POINT = 3.93446 # 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 0.510268 -0.399539 1.742751 2 6 0 0.309714 0.813999 0.902250 3 6 0 -1.084181 0.926337 0.344931 4 6 0 -1.595700 -0.361285 -0.189654 5 6 0 -0.531761 -1.458905 -0.144826 6 6 0 0.077734 -1.561887 1.226334 7 1 0 1.021580 -0.292699 2.693265 8 1 0 0.674082 1.740571 1.379582 9 1 0 -0.852606 -2.423110 -0.585585 10 1 0 0.175241 -2.533312 1.688556 11 8 0 2.680016 0.409917 -0.316254 12 16 0 1.276734 0.461708 -0.689362 13 8 0 0.502661 -0.996560 -1.056111 14 6 0 -2.789994 -0.540053 -0.755643 15 1 0 -3.114867 -1.480870 -1.178241 16 1 0 -3.535475 0.239686 -0.837409 17 6 0 -1.727669 2.093195 0.240967 18 1 0 -2.706910 2.194721 -0.205409 19 1 0 -1.332796 3.030508 0.603259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489745 0.000000 3 C 2.500823 1.505380 0.000000 4 C 2.858453 2.490813 1.485060 0.000000 5 C 2.402297 2.640179 2.496880 1.529296 0.000000 6 C 1.343438 2.409083 2.884125 2.499370 1.504051 7 H 1.084588 2.222446 3.381560 3.894365 3.439137 8 H 2.176878 1.104149 2.196581 3.468748 3.743598 9 H 3.372449 3.747468 3.484004 2.227122 1.107656 10 H 2.160594 3.441054 3.919266 3.373664 2.239529 11 O 3.098795 2.695620 3.856557 4.346553 3.719865 12 S 2.691541 1.895380 2.619076 3.029505 2.693683 13 O 2.861839 2.674048 2.859811 2.357422 1.454040 14 C 4.141672 3.766996 2.504268 1.333657 2.513365 15 H 4.779443 4.617643 3.498340 2.130409 2.782241 16 H 4.840855 4.259311 2.806824 2.131544 3.519543 17 C 3.671163 2.494908 1.336579 2.495460 3.767817 18 H 4.568999 3.497617 2.131882 2.787150 4.252521 19 H 4.057160 2.774913 2.134497 3.493149 4.621268 6 7 8 9 10 6 C 0.000000 7 H 2.157213 0.000000 8 H 3.359367 2.445548 0.000000 9 H 2.211400 4.336137 4.850660 0.000000 10 H 1.080196 2.597321 4.313976 2.498065 0.000000 11 O 3.611020 3.507319 2.944533 4.536298 4.353821 12 S 3.033551 3.475111 2.505835 3.587065 3.979689 13 O 2.389501 3.850002 3.667952 2.023163 3.162594 14 C 3.632663 5.146285 4.664789 2.707083 4.328950 15 H 3.997655 5.788826 5.592520 2.521286 4.488983 16 H 4.534311 5.789287 4.988795 3.788362 5.276309 17 C 4.194049 4.389148 2.681267 4.673964 5.207797 18 H 4.890423 5.337715 3.761590 4.990726 5.852196 19 H 4.844368 4.577654 2.508819 5.602310 5.865845 11 12 13 14 15 11 O 0.000000 12 S 1.452960 0.000000 13 O 2.695633 1.691225 0.000000 14 C 5.569247 4.188818 3.337703 0.000000 15 H 6.156197 4.826880 3.651846 1.081327 0.000000 16 H 6.239624 4.819603 4.228792 1.081860 1.803716 17 C 4.750958 3.543120 4.025341 3.009279 4.088082 18 H 5.675983 4.371152 4.605358 2.790816 3.823978 19 H 4.880129 3.883201 4.726488 4.088881 5.167403 16 17 18 19 16 H 0.000000 17 C 2.804738 0.000000 18 H 2.215425 1.080959 0.000000 19 H 3.836145 1.079692 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6128506 0.9909580 0.8766098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9574290356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.320808587666E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123108 0.000873007 -0.000259136 2 6 0.000501135 0.000615950 -0.001259269 3 6 0.000274920 0.000363974 -0.001095432 4 6 0.000855862 0.000073707 -0.001301210 5 6 0.001281364 0.000187844 -0.001363019 6 6 -0.001363756 0.000826291 0.000032184 7 1 -0.000262753 0.000123652 0.000014163 8 1 0.000029747 0.000054313 -0.000075287 9 1 0.000110446 0.000006289 -0.000091321 10 1 -0.000316636 0.000164499 0.000076037 11 8 -0.001286773 -0.004640485 0.000885293 12 16 -0.001268838 0.004368081 -0.000447736 13 8 0.003144537 -0.001543677 -0.000155740 14 6 -0.000152070 -0.001163024 0.001891044 15 1 -0.000020915 -0.000125620 0.000239780 16 1 -0.000070342 -0.000182255 0.000305430 17 6 -0.000288292 0.000009019 0.002010332 18 1 -0.000045920 0.000032226 0.000346305 19 1 0.000001390 -0.000043790 0.000247582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640485 RMS 0.001192813 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010271677 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 = 0.30159 NET REACTION COORDINATE UP TO THIS POINT = 4.23605 # 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 0.503078 -0.394120 1.741530 2 6 0 0.311368 0.818087 0.895757 3 6 0 -1.083155 0.928211 0.339255 4 6 0 -1.590352 -0.360468 -0.196915 5 6 0 -0.524518 -1.456998 -0.152773 6 6 0 0.070397 -1.556569 1.226013 7 1 0 1.004714 -0.284627 2.696720 8 1 0 0.674693 1.744706 1.374638 9 1 0 -0.844340 -2.422002 -0.592955 10 1 0 0.156534 -2.526014 1.694362 11 8 0 2.676214 0.389051 -0.312763 12 16 0 1.274971 0.470035 -0.690786 13 8 0 0.516172 -1.001778 -1.056905 14 6 0 -2.791681 -0.547347 -0.744654 15 1 0 -3.116838 -1.490695 -1.161495 16 1 0 -3.543018 0.227737 -0.816441 17 6 0 -1.731107 2.093709 0.252843 18 1 0 -2.713847 2.197608 -0.184861 19 1 0 -1.335626 3.028065 0.622514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490480 0.000000 3 C 2.496212 1.505496 0.000000 4 C 2.853270 2.489872 1.485065 0.000000 5 C 2.402924 2.640858 2.498677 1.529813 0.000000 6 C 1.343227 2.409591 2.879436 2.492683 1.504954 7 H 1.084443 2.222651 3.374584 3.887575 3.439856 8 H 2.176841 1.104515 2.197433 3.468711 3.744596 9 H 3.373079 3.748346 3.485681 2.227847 1.107826 10 H 2.160391 3.441621 3.912137 3.364243 2.240208 11 O 3.091277 2.690183 3.853398 4.333449 3.698402 12 S 2.694205 1.888595 2.613746 3.023858 2.690924 13 O 2.863678 2.677077 2.869140 2.363959 1.451797 14 C 4.130378 3.766201 2.504234 1.333466 2.513526 15 H 4.767999 4.616855 3.498459 2.130255 2.781866 16 H 4.827092 4.258689 2.806639 2.131362 3.519962 17 C 3.660200 2.492439 1.336299 2.499015 3.771989 18 H 4.558141 3.496104 2.131953 2.793947 4.260322 19 H 4.042819 2.769703 2.133862 3.495497 4.623284 6 7 8 9 10 6 C 0.000000 7 H 2.157259 0.000000 8 H 3.359416 2.444383 0.000000 9 H 2.212320 4.336973 4.851838 0.000000 10 H 1.080090 2.597680 4.313902 2.498877 0.000000 11 O 3.597714 3.507812 2.948086 4.513848 4.344530 12 S 3.038460 3.481056 2.500220 3.586771 3.989504 13 O 2.391280 3.852619 3.671607 2.020712 3.165770 14 C 3.618500 5.130759 4.664831 2.707301 4.307655 15 H 3.982837 5.773007 5.592449 2.520876 4.465732 16 H 4.517979 5.769462 4.989099 3.788658 5.251092 17 C 4.185332 4.371926 2.677331 4.679035 5.194517 18 H 4.882257 5.319089 3.757574 5.000240 5.838080 19 H 4.833216 4.555596 2.500817 5.605529 5.850059 11 12 13 14 15 11 O 0.000000 12 S 1.453596 0.000000 13 O 2.674683 1.695892 0.000000 14 C 5.564282 4.192329 3.353490 0.000000 15 H 6.149247 4.832599 3.667252 1.081383 0.000000 16 H 6.241679 4.825715 4.248124 1.081858 1.803802 17 C 4.759227 3.544469 4.043234 3.015790 4.094942 18 H 5.686827 4.376202 4.629207 2.802536 3.836639 19 H 4.892238 3.883747 4.742282 4.095463 5.174417 16 17 18 19 16 H 0.000000 17 C 2.812160 0.000000 18 H 2.228635 1.080814 0.000000 19 H 3.845128 1.079854 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141186 0.9923105 0.8769275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0271144771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.326877931798E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.53D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981363 0.000759476 -0.000117617 2 6 0.000088501 0.000579211 -0.000747969 3 6 -0.000064330 0.000405636 -0.000694561 4 6 0.000461094 0.000133584 -0.001004512 5 6 0.000926701 0.000317878 -0.001009552 6 6 -0.000869232 0.000704980 -0.000129470 7 1 -0.000199406 0.000091565 0.000013203 8 1 -0.000002121 0.000051141 -0.000051939 9 1 0.000089724 0.000021123 -0.000076395 10 1 -0.000185358 0.000113318 0.000022116 11 8 -0.000655600 -0.003675896 0.000471681 12 16 0.000079591 0.002419709 -0.000487822 13 8 0.002239793 -0.000618975 -0.000147739 14 6 -0.000126057 -0.000957262 0.001521086 15 1 -0.000007049 -0.000100889 0.000194745 16 1 -0.000049356 -0.000161347 0.000240946 17 6 -0.000616794 -0.000047103 0.001566955 18 1 -0.000063989 0.000012702 0.000219322 19 1 -0.000064748 -0.000048852 0.000217521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675896 RMS 0.000834785 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012457433 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 = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 4.53809 # 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 0.494979 -0.387596 1.740449 2 6 0 0.311434 0.823150 0.889757 3 6 0 -1.083801 0.930822 0.334171 4 6 0 -1.586045 -0.359084 -0.203860 5 6 0 -0.517716 -1.453819 -0.160771 6 6 0 0.064354 -1.550467 1.224475 7 1 0 0.986980 -0.275764 2.700239 8 1 0 0.673721 1.750102 1.369142 9 1 0 -0.835956 -2.419558 -0.600876 10 1 0 0.142068 -2.518424 1.697159 11 8 0 2.674836 0.366814 -0.309837 12 16 0 1.276223 0.476090 -0.692110 13 8 0 0.528303 -1.004030 -1.058455 14 6 0 -2.794034 -0.555464 -0.732930 15 1 0 -3.118434 -1.501754 -1.143764 16 1 0 -3.551916 0.214083 -0.794613 17 6 0 -1.738250 2.093668 0.265320 18 1 0 -2.723885 2.198267 -0.165422 19 1 0 -1.344622 3.025440 0.643725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491064 0.000000 3 C 2.491664 1.505639 0.000000 4 C 2.848124 2.488795 1.485120 0.000000 5 C 2.403544 2.641152 2.500386 1.530238 0.000000 6 C 1.343107 2.409801 2.875359 2.486634 1.505673 7 H 1.084328 2.223020 3.367827 3.880875 3.440538 8 H 2.177055 1.104673 2.198015 3.468363 3.745032 9 H 3.373731 3.748819 3.487231 2.228409 1.107980 10 H 2.160289 3.441904 3.906122 3.356039 2.240670 11 O 3.086193 2.689412 3.854893 4.323571 3.678222 12 S 2.696968 1.885092 2.613378 3.021338 2.687953 13 O 2.866176 2.679767 2.877835 2.369969 1.449932 14 C 4.118663 3.765317 2.504525 1.333311 2.513171 15 H 4.755712 4.615667 3.498779 2.130102 2.780703 16 H 4.813099 4.258350 2.807038 2.131235 3.519947 17 C 3.649656 2.491052 1.336135 2.501857 3.775701 18 H 4.547539 3.495355 2.132109 2.799322 4.266724 19 H 4.029361 2.766430 2.133373 3.497383 4.625446 6 7 8 9 10 6 C 0.000000 7 H 2.157310 0.000000 8 H 3.359466 2.444194 0.000000 9 H 2.213093 4.337777 4.852439 0.000000 10 H 1.080006 2.597993 4.313997 2.499454 0.000000 11 O 3.583950 3.510317 2.955828 4.491574 4.332153 12 S 3.041193 3.486686 2.496973 3.585304 3.995251 13 O 2.392825 3.855975 3.674183 2.018489 3.167961 14 C 3.604420 5.114777 4.664725 2.706724 4.287101 15 H 3.967502 5.756200 5.591933 2.519286 4.442447 16 H 4.501973 5.749393 4.989710 3.788145 5.226954 17 C 4.177209 4.355447 2.674708 4.683336 5.182389 18 H 4.874330 5.301260 3.754925 5.007814 5.824952 19 H 4.823008 4.534707 2.495281 5.608545 5.835615 11 12 13 14 15 11 O 0.000000 12 S 1.454026 0.000000 13 O 2.654666 1.698338 0.000000 14 C 5.562207 4.199138 3.368248 0.000000 15 H 6.144019 4.840339 3.681535 1.081428 0.000000 16 H 6.247462 4.836330 4.266333 1.081847 1.803860 17 C 4.773694 3.552503 4.060218 3.021437 4.100913 18 H 5.702742 4.386816 4.650692 2.812475 3.847464 19 H 4.912597 3.892617 4.758349 4.101078 5.180446 16 17 18 19 16 H 0.000000 17 C 2.818809 0.000000 18 H 2.240202 1.080720 0.000000 19 H 3.852882 1.079969 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6166808 0.9922512 0.8764069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0613482137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.331261860223E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740162 0.000654062 -0.000108066 2 6 -0.000032584 0.000501872 -0.000557805 3 6 -0.000208311 0.000389228 -0.000462668 4 6 0.000132920 0.000127589 -0.000675164 5 6 0.000584923 0.000329733 -0.000710541 6 6 -0.000478063 0.000586849 -0.000207949 7 1 -0.000149678 0.000073735 -0.000000842 8 1 -0.000011124 0.000047334 -0.000047212 9 1 0.000060911 0.000023803 -0.000054724 10 1 -0.000098439 0.000077803 -0.000002795 11 8 -0.000188366 -0.002737439 0.000322064 12 16 0.000891049 0.001168683 -0.000197382 13 8 0.001299990 -0.000078924 -0.000257298 14 6 -0.000106563 -0.000728575 0.001159336 15 1 0.000002193 -0.000074383 0.000146667 16 1 -0.000027902 -0.000135498 0.000177513 17 6 -0.000762184 -0.000158091 0.001164771 18 1 -0.000075408 -0.000019402 0.000157451 19 1 -0.000093201 -0.000048379 0.000154645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737439 RMS 0.000587349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017142171 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30185 NET REACTION COORDINATE UP TO THIS POINT = 4.83993 # 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 0.487238 -0.379918 1.738687 2 6 0 0.310783 0.829108 0.883126 3 6 0 -1.085711 0.933722 0.329423 4 6 0 -1.583430 -0.357593 -0.209626 5 6 0 -0.512082 -1.449831 -0.168363 6 6 0 0.060138 -1.543613 1.221799 7 1 0 0.970138 -0.265626 2.702672 8 1 0 0.671753 1.756888 1.362040 9 1 0 -0.828442 -2.416392 -0.608315 10 1 0 0.132175 -2.510377 1.697684 11 8 0 2.676110 0.344263 -0.306066 12 16 0 1.280687 0.479848 -0.692793 13 8 0 0.537038 -1.003163 -1.061557 14 6 0 -2.797226 -0.563868 -0.721038 15 1 0 -3.120062 -1.513267 -1.125993 16 1 0 -3.561657 0.199814 -0.773426 17 6 0 -1.748903 2.092402 0.277863 18 1 0 -2.737954 2.195032 -0.145393 19 1 0 -1.358923 3.022666 0.663798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491598 0.000000 3 C 2.487135 1.505897 0.000000 4 C 2.843253 2.488053 1.485191 0.000000 5 C 2.404203 2.641268 2.501632 1.530514 0.000000 6 C 1.343046 2.409839 2.871671 2.481318 1.506247 7 H 1.084215 2.223497 3.361140 3.874358 3.441244 8 H 2.177579 1.104733 2.198313 3.467999 3.745217 9 H 3.374412 3.749066 3.488381 2.228814 1.108098 10 H 2.160233 3.442029 3.900923 3.348972 2.240972 11 O 3.081657 2.691472 3.860389 4.318053 3.660916 12 S 2.698305 1.883140 2.617396 3.022900 2.685648 13 O 2.869194 2.681454 2.884382 2.374643 1.448434 14 C 4.107528 3.764763 2.505100 1.333189 2.512422 15 H 4.743783 4.614539 3.499224 2.129917 2.778963 16 H 4.800036 4.258634 2.808061 2.131186 3.519564 17 C 3.639601 2.490896 1.336047 2.503498 3.778394 18 H 4.536737 3.495482 2.132196 2.802311 4.270838 19 H 4.017619 2.765450 2.133105 3.498489 4.627403 6 7 8 9 10 6 C 0.000000 7 H 2.157391 0.000000 8 H 3.359620 2.444768 0.000000 9 H 2.213737 4.338584 4.852747 0.000000 10 H 1.079949 2.598286 4.314320 2.499850 0.000000 11 O 3.569559 3.512094 2.965727 4.471516 4.316895 12 S 3.041347 3.490179 2.494789 3.583820 3.996861 13 O 2.394416 3.860175 3.675575 2.016725 3.170018 14 C 3.591524 5.099389 4.664648 2.705672 4.268548 15 H 3.953064 5.739775 5.591250 2.516972 4.420908 16 H 4.487522 5.730363 4.990637 3.787117 5.205374 17 C 4.169442 4.339721 2.673497 4.686340 5.171066 18 H 4.865799 5.283584 3.753721 5.012560 5.811665 19 H 4.814145 4.516015 2.492664 5.610974 5.822959 11 12 13 14 15 11 O 0.000000 12 S 1.454354 0.000000 13 O 2.638551 1.699506 0.000000 14 C 5.563660 4.209455 3.380274 0.000000 15 H 6.141523 4.850439 3.693066 1.081466 0.000000 16 H 6.256918 4.851104 4.281293 1.081808 1.803872 17 C 4.793506 3.566640 4.074567 3.025319 4.105086 18 H 5.723918 4.403518 4.668337 2.818938 3.854745 19 H 4.939227 3.908171 4.772715 4.104840 5.184558 16 17 18 19 16 H 0.000000 17 C 2.823681 0.000000 18 H 2.248068 1.080694 0.000000 19 H 3.858257 1.080010 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211004 0.9908156 0.8750110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0675405217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.334412289127E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456978 0.000541664 -0.000147411 2 6 -0.000053466 0.000413913 -0.000465459 3 6 -0.000255464 0.000329402 -0.000316469 4 6 -0.000073485 0.000077717 -0.000404683 5 6 0.000321097 0.000278525 -0.000465193 6 6 -0.000205523 0.000474777 -0.000211589 7 1 -0.000096969 0.000059231 -0.000015438 8 1 -0.000012986 0.000041256 -0.000045825 9 1 0.000038509 0.000019643 -0.000035248 10 1 -0.000043879 0.000053982 -0.000009687 11 8 0.000032266 -0.001953210 0.000383081 12 16 0.001217417 0.000453111 -0.000024663 13 8 0.000581065 0.000215860 -0.000350101 14 6 -0.000102229 -0.000514528 0.000839881 15 1 0.000002773 -0.000049470 0.000105791 16 1 -0.000012603 -0.000102603 0.000122268 17 6 -0.000723727 -0.000254953 0.000821957 18 1 -0.000065390 -0.000042310 0.000120491 19 1 -0.000090428 -0.000042006 0.000098296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953210 RMS 0.000430844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022872500 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 = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 5.14160 # 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 0.481432 -0.371396 1.735672 2 6 0 0.309866 0.835670 0.875495 3 6 0 -1.088528 0.936343 0.325026 4 6 0 -1.582721 -0.356503 -0.213757 5 6 0 -0.507911 -1.445548 -0.175049 6 6 0 0.058234 -1.536267 1.218274 7 1 0 0.957154 -0.254448 2.702775 8 1 0 0.669133 1.764836 1.353046 9 1 0 -0.822054 -2.413126 -0.614524 10 1 0 0.127199 -2.501977 1.696680 11 8 0 2.679028 0.322335 -0.299548 12 16 0 1.287692 0.481605 -0.693109 13 8 0 0.541500 -0.999342 -1.066483 14 6 0 -2.801280 -0.571938 -0.709598 15 1 0 -3.122369 -1.524272 -1.109067 16 1 0 -3.571501 0.186327 -0.754123 17 6 0 -1.761711 2.089798 0.289692 18 1 0 -2.754784 2.188195 -0.125113 19 1 0 -1.376197 3.019685 0.680947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492095 0.000000 3 C 2.482918 1.506206 0.000000 4 C 2.839230 2.487897 1.485250 0.000000 5 C 2.404882 2.641280 2.502119 1.530599 0.000000 6 C 1.343027 2.409751 2.868232 2.476952 1.506685 7 H 1.084101 2.224026 3.355069 3.868791 3.441948 8 H 2.178331 1.104753 2.198317 3.467824 3.745274 9 H 3.375080 3.749144 3.488941 2.229109 1.108166 10 H 2.160180 3.442034 3.896341 3.343150 2.241155 11 O 3.074543 2.693913 3.868019 4.316328 3.646573 12 S 2.697525 1.882026 2.624844 3.028445 2.684492 13 O 2.872281 2.681828 2.887935 2.377541 1.447419 14 C 4.098264 3.764719 2.505770 1.333100 2.511668 15 H 4.733820 4.613898 3.499681 2.129737 2.777405 16 H 4.789197 4.259380 2.809314 2.131175 3.519081 17 C 3.630430 2.491472 1.335994 2.503974 3.779771 18 H 4.526271 3.496087 2.132175 2.803048 4.272590 19 H 4.007826 2.765969 2.133014 3.498828 4.628711 6 7 8 9 10 6 C 0.000000 7 H 2.157512 0.000000 8 H 3.359858 2.445860 0.000000 9 H 2.214259 4.339349 4.852870 0.000000 10 H 1.079919 2.598546 4.314797 2.500128 0.000000 11 O 3.553413 3.508770 2.975156 4.454159 4.298080 12 S 3.039203 3.490423 2.493200 3.582830 3.994946 13 O 2.396237 3.864575 3.675744 2.015524 3.172480 14 C 3.580984 5.086346 4.664632 2.704875 4.253377 15 H 3.941180 5.725828 5.590682 2.515170 4.403160 16 H 4.475786 5.714293 4.991476 3.786305 5.187851 17 C 4.162068 4.325584 2.673074 4.687951 5.160619 18 H 4.856890 5.267062 3.753319 5.014691 5.798489 19 H 4.806560 4.500252 2.491935 5.612554 5.812114 11 12 13 14 15 11 O 0.000000 12 S 1.454673 0.000000 13 O 2.627554 1.699827 0.000000 14 C 5.567912 4.222549 3.388838 0.000000 15 H 6.141782 4.862633 3.701528 1.081487 0.000000 16 H 6.268513 4.868539 4.291872 1.081753 1.803845 17 C 4.815733 3.584834 4.084945 3.027231 4.107240 18 H 5.747885 4.424555 4.681032 2.821723 3.858198 19 H 4.968090 3.927618 4.783686 4.106609 5.186600 16 17 18 19 16 H 0.000000 17 C 2.826322 0.000000 18 H 2.251700 1.080713 0.000000 19 H 3.860920 1.079996 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6273188 0.9884263 0.8730197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0626121428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000651 -0.000004 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.336705291141E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213467 0.000424692 -0.000177314 2 6 -0.000048517 0.000326848 -0.000391384 3 6 -0.000249277 0.000257201 -0.000213589 4 6 -0.000153672 0.000027884 -0.000216895 5 6 0.000160908 0.000213071 -0.000292883 6 6 -0.000027044 0.000366465 -0.000185594 7 1 -0.000049527 0.000045966 -0.000020458 8 1 -0.000012277 0.000032880 -0.000042696 9 1 0.000024365 0.000014499 -0.000021044 10 1 -0.000010584 0.000037253 -0.000009930 11 8 0.000044708 -0.001369207 0.000498273 12 16 0.001166608 0.000101657 0.000013920 13 8 0.000160852 0.000330428 -0.000377934 14 6 -0.000099175 -0.000348428 0.000587325 15 1 0.000000415 -0.000030934 0.000073773 16 1 -0.000006183 -0.000070730 0.000080971 17 6 -0.000575713 -0.000278560 0.000545717 18 1 -0.000040537 -0.000048268 0.000091509 19 1 -0.000071882 -0.000032715 0.000058232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369207 RMS 0.000327133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027728476 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 5.44346 # 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 0.478373 -0.362547 1.731352 2 6 0 0.308824 0.842488 0.867139 3 6 0 -1.091901 0.938476 0.321074 4 6 0 -1.583513 -0.355998 -0.216259 5 6 0 -0.504913 -1.441324 -0.180750 6 6 0 0.058934 -1.528835 1.214066 7 1 0 0.949572 -0.242864 2.700220 8 1 0 0.666145 1.773458 1.342647 9 1 0 -0.816633 -2.410092 -0.619377 10 1 0 0.127321 -2.493621 1.694398 11 8 0 2.681984 0.301370 -0.289281 12 16 0 1.295903 0.481964 -0.693414 13 8 0 0.542235 -0.993306 -1.073059 14 6 0 -2.805898 -0.579409 -0.698836 15 1 0 -3.125386 -1.534331 -1.093387 16 1 0 -3.580956 0.174197 -0.736883 17 6 0 -1.774916 2.086438 0.300042 18 1 0 -2.772166 2.179487 -0.105956 19 1 0 -1.393773 3.016742 0.694472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492555 0.000000 3 C 2.479376 1.506463 0.000000 4 C 2.836301 2.488184 1.485285 0.000000 5 C 2.405566 2.641219 2.501965 1.530545 0.000000 6 C 1.343034 2.409560 2.865219 2.473663 1.507015 7 H 1.084001 2.224575 3.350151 3.864605 3.442648 8 H 2.179190 1.104759 2.198075 3.467814 3.745255 9 H 3.375708 3.749088 3.489001 2.229330 1.108185 10 H 2.160111 3.441936 3.892532 3.338712 2.241257 11 O 3.062620 2.694810 3.875648 4.316472 3.633879 12 S 2.694633 1.881390 2.634236 3.036593 2.684176 13 O 2.875179 2.681228 2.888908 2.378880 1.446877 14 C 4.091367 3.765045 2.506387 1.333049 2.511144 15 H 4.726447 4.613754 3.500076 2.129600 2.776406 16 H 4.781049 4.260269 2.810479 2.131182 3.518697 17 C 3.622636 2.492185 1.335953 2.503737 3.780102 18 H 4.517040 3.496710 2.132077 2.802454 4.272739 19 H 3.999956 2.766953 2.133012 3.498686 4.629301 6 7 8 9 10 6 C 0.000000 7 H 2.157687 0.000000 8 H 3.360116 2.447221 0.000000 9 H 2.214666 4.340056 4.852861 0.000000 10 H 1.079911 2.598785 4.315324 2.500316 0.000000 11 O 3.534133 3.497793 2.982254 4.438616 4.274723 12 S 3.035109 3.487417 2.492007 3.582217 3.990155 13 O 2.398190 3.868685 3.675047 2.014853 3.175204 14 C 3.573216 5.076456 4.664624 2.704606 4.242117 15 H 3.932462 5.715298 5.590298 2.514355 4.389998 16 H 4.467138 5.702044 4.991988 3.786006 5.174910 17 C 4.155556 4.313855 2.672781 4.688542 5.151667 18 H 4.848633 5.252975 3.753038 5.015172 5.786730 19 H 4.800271 4.487686 2.491816 5.613360 5.803247 11 12 13 14 15 11 O 0.000000 12 S 1.455046 0.000000 13 O 2.620881 1.699578 0.000000 14 C 5.573182 4.236900 3.394311 0.000000 15 H 6.143446 4.875779 3.707366 1.081490 0.000000 16 H 6.280202 4.886755 4.298463 1.081704 1.803804 17 C 4.837120 3.604334 4.091383 3.027775 4.107966 18 H 5.771368 4.447008 4.689046 2.822082 3.859045 19 H 4.995279 3.947871 4.790905 4.107031 5.187214 16 17 18 19 16 H 0.000000 17 C 2.827307 0.000000 18 H 2.252421 1.080741 0.000000 19 H 3.861685 1.079958 1.800458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6347176 0.9857735 0.8708705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0653873121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000566 0.000010 0.000455 Rot= 1.000000 0.000019 -0.000143 -0.000173 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) = -0.338388785598E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060958 0.000309571 -0.000172755 2 6 -0.000039990 0.000245774 -0.000306418 3 6 -0.000208494 0.000187804 -0.000139190 4 6 -0.000153474 -0.000002246 -0.000102899 5 6 0.000082172 0.000154672 -0.000187474 6 6 0.000072392 0.000265555 -0.000156497 7 1 -0.000018080 0.000033359 -0.000018185 8 1 -0.000010729 0.000023568 -0.000035796 9 1 0.000015999 0.000010810 -0.000012345 10 1 0.000007773 0.000024990 -0.000009592 11 8 -0.000041821 -0.000948627 0.000525863 12 16 0.000935740 -0.000039422 0.000020385 13 8 -0.000026021 0.000331339 -0.000343891 14 6 -0.000081564 -0.000233747 0.000407706 15 1 -0.000000617 -0.000019172 0.000050699 16 1 -0.000003264 -0.000047016 0.000053513 17 6 -0.000402259 -0.000233305 0.000330443 18 1 -0.000016566 -0.000041459 0.000065032 19 1 -0.000050237 -0.000022448 0.000031400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948627 RMS 0.000245819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.031926549 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30229 NET REACTION COORDINATE UP TO THIS POINT = 5.74574 # 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 0.477713 -0.353880 1.726111 2 6 0 0.307628 0.849287 0.858675 3 6 0 -1.095512 0.940224 0.317532 4 6 0 -1.585165 -0.356001 -0.217409 5 6 0 -0.502545 -1.437271 -0.185811 6 6 0 0.062036 -1.521698 1.209177 7 1 0 0.946658 -0.231599 2.695660 8 1 0 0.662889 1.782236 1.331835 9 1 0 -0.811806 -2.407286 -0.623382 10 1 0 0.132039 -2.485768 1.690731 11 8 0 2.683920 0.281144 -0.275760 12 16 0 1.304231 0.481618 -0.693710 13 8 0 0.540430 -0.985776 -1.080916 14 6 0 -2.810753 -0.586474 -0.688342 15 1 0 -3.128795 -1.543695 -1.078448 16 1 0 -3.589972 0.163040 -0.720766 17 6 0 -1.787290 2.083048 0.308260 18 1 0 -2.788410 2.170560 -0.089403 19 1 0 -1.409966 3.014244 0.704132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492978 0.000000 3 C 2.476658 1.506621 0.000000 4 C 2.834209 2.488642 1.485301 0.000000 5 C 2.406260 2.641151 2.501489 1.530428 0.000000 6 C 1.343059 2.409302 2.862867 2.471289 1.507273 7 H 1.083923 2.225127 3.346509 3.861551 3.443358 8 H 2.180077 1.104756 2.197674 3.467847 3.745226 9 H 3.376308 3.748986 3.488787 2.229500 1.108169 10 H 2.160022 3.441765 3.889728 3.335521 2.241306 11 O 3.045996 2.693788 3.882073 4.316763 3.621409 12 S 2.690115 1.881037 2.644181 3.045829 2.684126 13 O 2.877955 2.680236 2.888154 2.379162 1.446671 14 C 4.086281 3.765498 2.506919 1.333028 2.510821 15 H 4.721029 4.613872 3.500408 2.129507 2.775845 16 H 4.774985 4.261086 2.811478 2.131202 3.518435 17 C 3.616512 2.492750 1.335923 2.503226 3.779858 18 H 4.509595 3.497151 2.131954 2.801373 4.272110 19 H 3.994000 2.767860 2.133050 3.498354 4.629406 6 7 8 9 10 6 C 0.000000 7 H 2.157903 0.000000 8 H 3.360364 2.448688 0.000000 9 H 2.214981 4.340720 4.852803 0.000000 10 H 1.079920 2.598994 4.315840 2.500424 0.000000 11 O 3.511347 3.479989 2.987006 4.423641 4.246762 12 S 3.029406 3.482006 2.491137 3.581665 3.983086 13 O 2.400125 3.872510 3.673997 2.014589 3.177859 14 C 3.567652 5.069078 4.664557 2.704694 4.234068 15 H 3.926208 5.707434 5.590005 2.514222 4.380512 16 H 4.460962 5.692866 4.992174 3.786062 5.165740 17 C 4.150403 4.304851 2.672372 4.688563 5.144816 18 H 4.841913 5.241916 3.752623 5.014855 5.777482 19 H 4.795480 4.478321 2.491703 5.613651 5.796663 11 12 13 14 15 11 O 0.000000 12 S 1.455477 0.000000 13 O 2.616852 1.698989 0.000000 14 C 5.578030 4.251346 3.397644 0.000000 15 H 6.145080 4.888930 3.711400 1.081483 0.000000 16 H 6.290764 4.904636 4.302291 1.081667 1.803764 17 C 4.855889 3.622985 4.094602 3.027712 4.108024 18 H 5.792324 4.468492 4.693264 2.821429 3.858726 19 H 5.018957 3.966740 4.794851 4.106867 5.187174 16 17 18 19 16 H 0.000000 17 C 2.827542 0.000000 18 H 2.251946 1.080757 0.000000 19 H 3.861623 1.079914 1.800447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6426214 0.9833747 0.8688678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0857041354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000450 0.000019 0.000334 Rot= 1.000000 0.000037 -0.000149 -0.000172 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) = -0.339590362423E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.64D-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 0.000003521 0.000199365 -0.000136046 2 6 -0.000029864 0.000167130 -0.000210219 3 6 -0.000150297 0.000124572 -0.000087236 4 6 -0.000126473 -0.000017070 -0.000043294 5 6 0.000046533 0.000107284 -0.000123985 6 6 0.000100825 0.000174032 -0.000124377 7 1 -0.000003607 0.000021336 -0.000013621 8 1 -0.000008730 0.000014449 -0.000025779 9 1 0.000011065 0.000008482 -0.000007927 10 1 0.000013877 0.000016217 -0.000009520 11 8 -0.000132726 -0.000624322 0.000428040 12 16 0.000679007 -0.000069440 0.000043239 13 8 -0.000076594 0.000276801 -0.000265777 14 6 -0.000050107 -0.000153588 0.000287292 15 1 0.000000119 -0.000011228 0.000035111 16 1 0.000000456 -0.000031791 0.000036335 17 6 -0.000245304 -0.000159554 0.000164303 18 1 -0.000000550 -0.000029379 0.000040247 19 1 -0.000031151 -0.000013297 0.000013214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679007 RMS 0.000173851 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038537586 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30267 NET REACTION COORDINATE UP TO THIS POINT = 6.04841 # 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 0.478445 -0.345955 1.720454 2 6 0 0.306203 0.855767 0.850778 3 6 0 -1.099066 0.941711 0.314148 4 6 0 -1.587253 -0.356446 -0.217464 5 6 0 -0.500352 -1.433354 -0.190822 6 6 0 0.066854 -1.515244 1.203486 7 1 0 0.946432 -0.221491 2.690118 8 1 0 0.659240 1.790611 1.321819 9 1 0 -0.807088 -2.404497 -0.627571 10 1 0 0.140065 -2.478917 1.685400 11 8 0 2.684648 0.261338 -0.260258 12 16 0 1.312234 0.481273 -0.693666 13 8 0 0.537169 -0.976961 -1.089730 14 6 0 -2.815911 -0.593645 -0.676915 15 1 0 -3.132677 -1.553046 -1.062656 16 1 0 -3.599038 0.151972 -0.703679 17 6 0 -1.798066 2.080148 0.313393 18 1 0 -2.802400 2.162428 -0.077236 19 1 0 -1.423900 3.012598 0.709194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493365 0.000000 3 C 2.474736 1.506699 0.000000 4 C 2.832444 2.489132 1.485311 0.000000 5 C 2.406959 2.641124 2.500876 1.530292 0.000000 6 C 1.343093 2.409022 2.861279 2.469409 1.507489 7 H 1.083860 2.225657 3.344000 3.858990 3.444069 8 H 2.180943 1.104739 2.197197 3.467849 3.745222 9 H 3.376893 3.748900 3.488436 2.229654 1.108132 10 H 2.159921 3.441557 3.887991 3.333077 2.241327 11 O 3.026443 2.691607 3.887074 4.316553 3.608466 12 S 2.684676 1.880864 2.653688 3.055416 2.684048 13 O 2.880755 2.679143 2.886076 2.378877 1.446644 14 C 4.081851 3.765932 2.507405 1.333026 2.510620 15 H 4.716245 4.614056 3.500710 2.129445 2.775528 16 H 4.769719 4.261757 2.812386 2.131237 3.518257 17 C 3.612242 2.493159 1.335904 2.502647 3.779284 18 H 4.504177 3.497425 2.131825 2.800173 4.271062 19 H 3.990168 2.768614 2.133109 3.497976 4.629196 6 7 8 9 10 6 C 0.000000 7 H 2.158131 0.000000 8 H 3.360595 2.450158 0.000000 9 H 2.215247 4.341360 4.852749 0.000000 10 H 1.079938 2.599165 4.316318 2.500495 0.000000 11 O 3.485920 3.458213 2.990639 4.408380 4.215387 12 S 3.022621 3.475296 2.490572 3.581000 3.974501 13 O 2.402038 3.876271 3.672863 2.014566 3.180395 14 C 3.563088 5.062671 4.664364 2.704993 4.227597 15 H 3.920948 5.700481 5.589669 2.514484 4.372629 16 H 4.455969 5.684948 4.992065 3.786332 5.158504 17 C 4.146931 4.298678 2.671911 4.688228 5.140411 18 H 4.837162 5.234029 3.752140 5.014074 5.771227 19 H 4.792497 4.472345 2.491593 5.613583 5.792729 11 12 13 14 15 11 O 0.000000 12 S 1.455931 0.000000 13 O 2.614015 1.698245 0.000000 14 C 5.582182 4.265831 3.400073 0.000000 15 H 6.146309 4.902229 3.714886 1.081474 0.000000 16 H 6.300262 4.922310 4.304850 1.081642 1.803731 17 C 4.871537 3.639304 4.094873 3.027522 4.107894 18 H 5.809934 4.487368 4.693999 2.820591 3.858093 19 H 5.038794 3.982719 4.795675 4.106578 5.186952 16 17 18 19 16 H 0.000000 17 C 2.827684 0.000000 18 H 2.251443 1.080762 0.000000 19 H 3.861426 1.079871 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6506460 0.9814193 0.8670853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1234711966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000349 0.000008 0.000236 Rot= 1.000000 0.000057 -0.000151 -0.000166 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340364318152E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010882 0.000095426 -0.000082373 2 6 -0.000016515 0.000089347 -0.000113640 3 6 -0.000087687 0.000066486 -0.000052451 4 6 -0.000105015 -0.000025383 -0.000020618 5 6 0.000025237 0.000068072 -0.000082448 6 6 0.000076051 0.000091499 -0.000085828 7 1 0.000000000 0.000010121 -0.000008211 8 1 -0.000006103 0.000006167 -0.000014438 9 1 0.000007493 0.000006907 -0.000006049 10 1 0.000011080 0.000009787 -0.000008764 11 8 -0.000185725 -0.000341787 0.000246802 12 16 0.000449458 -0.000051515 0.000075963 13 8 -0.000058822 0.000196115 -0.000161266 14 6 -0.000007886 -0.000088841 0.000205646 15 1 0.000002126 -0.000004310 0.000024692 16 1 0.000006908 -0.000022384 0.000025497 17 6 -0.000113885 -0.000083152 0.000038562 18 1 0.000007942 -0.000016327 0.000018177 19 1 -0.000015538 -0.000006229 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449458 RMS 0.000107898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.055637867 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35101 # 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 0.479192 -0.340334 1.714935 2 6 0 0.304410 0.861005 0.844669 3 6 0 -1.102020 0.942893 0.310349 4 6 0 -1.589701 -0.357483 -0.216331 5 6 0 -0.498133 -1.429625 -0.196780 6 6 0 0.072270 -1.510646 1.196480 7 1 0 0.946424 -0.214808 2.684773 8 1 0 0.654848 1.797170 1.314942 9 1 0 -0.802105 -2.401353 -0.634034 10 1 0 0.149449 -2.474527 1.677392 11 8 0 2.684523 0.242926 -0.244270 12 16 0 1.319665 0.481861 -0.692537 13 8 0 0.533383 -0.966546 -1.099227 14 6 0 -2.822244 -0.601709 -0.661536 15 1 0 -3.138355 -1.563373 -1.042117 16 1 0 -3.609436 0.139831 -0.680845 17 6 0 -1.805428 2.078589 0.312253 18 1 0 -2.811601 2.156682 -0.074466 19 1 0 -1.433355 3.012722 0.705944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493696 0.000000 3 C 2.473816 1.506734 0.000000 4 C 2.830265 2.489596 1.485329 0.000000 5 C 2.407566 2.641151 2.500141 1.530161 0.000000 6 C 1.343134 2.408814 2.860775 2.467380 1.507680 7 H 1.083812 2.226104 3.342796 3.855994 3.444688 8 H 2.181690 1.104702 2.196720 3.467755 3.745247 9 H 3.377451 3.748855 3.487949 2.229840 1.108081 10 H 2.159842 3.441397 3.887640 3.330571 2.241362 11 O 3.007019 2.689377 3.890432 4.316279 3.595690 12 S 2.679239 1.880823 2.661370 3.065238 2.684016 13 O 2.883503 2.677891 2.882257 2.378644 1.446679 14 C 4.076200 3.766185 2.507893 1.333048 2.510565 15 H 4.709969 4.614131 3.501028 2.129419 2.775474 16 H 4.763108 4.262098 2.813274 2.131297 3.518199 17 C 3.610844 2.493471 1.335886 2.502076 3.778320 18 H 4.501818 3.497587 2.131674 2.798963 4.269508 19 H 3.989848 2.769289 2.133184 3.497616 4.628607 6 7 8 9 10 6 C 0.000000 7 H 2.158322 0.000000 8 H 3.360814 2.451430 0.000000 9 H 2.215552 4.341982 4.852711 0.000000 10 H 1.079954 2.599291 4.316734 2.500700 0.000000 11 O 3.460440 3.436539 2.994394 4.393257 4.183771 12 S 3.015703 3.468556 2.490380 3.580259 3.965627 13 O 2.403943 3.879996 3.671660 2.014598 3.182928 14 C 3.557611 5.054734 4.663824 2.705630 4.220070 15 H 3.914360 5.691552 5.589040 2.515314 4.362979 16 H 4.450099 5.675299 4.991398 3.786940 5.150278 17 C 4.146108 4.296651 2.671618 4.687429 5.139651 18 H 4.835422 5.230690 3.751796 5.012671 5.769308 19 H 4.792535 4.471696 2.491795 5.613041 5.793003 11 12 13 14 15 11 O 0.000000 12 S 1.456321 0.000000 13 O 2.611739 1.697503 0.000000 14 C 5.586771 4.281413 3.403662 0.000000 15 H 6.148593 4.917228 3.720367 1.081465 0.000000 16 H 6.309925 4.940968 4.308372 1.081631 1.803701 17 C 4.882524 3.650391 4.090863 3.027569 4.107907 18 H 5.822257 4.500489 4.689734 2.820192 3.857710 19 H 5.052881 3.992510 4.791793 4.106474 5.186848 16 17 18 19 16 H 0.000000 17 C 2.828333 0.000000 18 H 2.252093 1.080756 0.000000 19 H 3.861608 1.079832 1.800391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6584684 0.9800344 0.8654557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1724459455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000273 -0.000055 0.000142 Rot= 1.000000 0.000087 -0.000152 -0.000144 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) = -0.340751195254E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003987 0.000005904 -0.000029682 2 6 -0.000000177 0.000019325 -0.000031930 3 6 -0.000029330 0.000007137 -0.000029283 4 6 -0.000119292 -0.000035051 -0.000029049 5 6 0.000001967 0.000036115 -0.000051417 6 6 0.000027964 0.000024971 -0.000041903 7 1 -0.000000560 0.000000770 -0.000002687 8 1 -0.000002633 -0.000000130 -0.000003862 9 1 0.000003450 0.000006095 -0.000004576 10 1 0.000004203 0.000005113 -0.000006542 11 8 -0.000185078 -0.000090483 0.000055890 12 16 0.000243378 -0.000029543 0.000089622 13 8 -0.000016841 0.000102202 -0.000049889 14 6 0.000063142 -0.000022297 0.000145621 15 1 0.000007190 0.000004198 0.000017553 16 1 0.000021092 -0.000018190 0.000017920 17 6 -0.000017553 -0.000010922 -0.000039715 18 1 0.000006826 -0.000003567 0.000000341 19 1 -0.000003763 -0.000001646 -0.000006413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243378 RMS 0.000056801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 37 Maximum DWI gradient std dev = 0.120884308 at pt 393 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 = 0.29912 NET REACTION COORDINATE UP TO THIS POINT = 6.65014 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000739 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 0.520063 -0.369361 1.748191 2 6 0 0.142968 0.824670 1.166720 3 6 0 -1.104135 0.915468 0.378911 4 6 0 -1.612720 -0.375044 -0.159763 5 6 0 -0.750593 -1.560536 0.090104 6 6 0 0.065759 -1.599413 1.201709 7 1 0 1.264047 -0.388992 2.547456 8 1 0 0.565381 1.766752 1.521731 9 1 0 -0.952005 -2.455560 -0.500581 10 1 0 0.475761 -2.535295 1.569688 11 8 0 2.708078 0.491385 -0.349942 12 16 0 1.350415 0.372680 -0.776757 13 8 0 0.614503 -0.827164 -1.164765 14 6 0 -2.782545 -0.509440 -0.799997 15 1 0 -3.141347 -1.450530 -1.192171 16 1 0 -3.465427 0.309849 -0.975718 17 6 0 -1.727207 2.089046 0.193567 18 1 0 -2.646269 2.197219 -0.362146 19 1 0 -1.366684 3.023632 0.595482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380587 0.000000 3 C 2.482687 1.477888 0.000000 4 C 2.861658 2.506254 1.488036 0.000000 5 C 2.404729 2.765278 2.517737 1.486972 0.000000 6 C 1.420586 2.425564 2.893143 2.483943 1.379713 7 H 1.092117 2.153189 3.465904 3.950318 3.386720 8 H 2.148561 1.091780 2.194995 3.486952 3.853854 9 H 3.402380 3.839110 3.487188 2.209354 1.091120 10 H 2.173729 3.400367 3.977661 3.466906 2.154825 11 O 3.151263 2.998522 3.904361 4.410914 4.045544 12 S 2.759614 2.332236 2.766767 3.117682 2.983790 13 O 2.950223 2.895983 2.893685 2.484947 1.993995 14 C 4.173740 3.769144 2.497448 1.340318 2.454772 15 H 4.818774 4.639787 3.495208 2.135237 2.715149 16 H 4.874951 4.227954 2.788816 2.137144 3.464771 17 C 3.675710 2.458297 1.341587 2.491925 3.779408 18 H 4.589827 3.464270 2.137809 2.779518 4.233065 19 H 4.049809 2.727782 2.135460 3.490262 4.652910 6 7 8 9 10 6 C 0.000000 7 H 2.170725 0.000000 8 H 3.418055 2.487464 0.000000 9 H 2.160237 4.297920 4.921394 0.000000 10 H 1.085995 2.486773 4.303247 2.516126 0.000000 11 O 3.709570 3.354878 3.117831 4.701424 4.222441 12 S 3.074706 3.411450 2.800493 3.657369 3.837595 13 O 2.549056 3.794007 3.734712 2.355156 3.227103 14 C 3.647972 5.253080 4.666913 2.688476 4.509551 15 H 4.004791 5.875301 5.608565 2.506311 4.678467 16 H 4.566809 5.938776 4.960567 3.767032 5.486976 17 C 4.223245 4.541922 2.669054 4.662212 5.303895 18 H 4.920889 5.517684 3.748198 4.953589 5.989636 19 H 4.877699 4.730428 2.484061 5.603111 5.936780 11 12 13 14 15 11 O 0.000000 12 S 1.428114 0.000000 13 O 2.604912 1.460048 0.000000 14 C 5.599209 4.226113 3.431317 0.000000 15 H 6.220623 4.865448 3.807327 1.080828 0.000000 16 H 6.207795 4.820360 4.239619 1.080945 1.803002 17 C 4.745489 3.655023 3.979063 2.975405 4.055695 18 H 5.619524 4.412973 4.519261 2.745230 3.773608 19 H 4.889763 4.036485 4.674633 4.053964 5.134517 16 17 18 19 16 H 0.000000 17 C 2.748486 0.000000 18 H 2.147011 1.079442 0.000000 19 H 3.773329 1.079335 1.799263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524148 0.9381602 0.8570904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4263600618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= 0.008354 0.000047 -0.007848 Rot= 0.999999 -0.000731 0.000755 0.000751 Ang= -0.15 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) = 0.612685324620E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095089 0.000094426 0.000287139 2 6 -0.001662477 0.000430611 0.002333566 3 6 -0.000156843 -0.000158128 0.000254428 4 6 -0.000300954 -0.000329539 0.000434697 5 6 -0.002896906 -0.001178589 0.002474572 6 6 -0.000170015 -0.000295823 0.000237701 7 1 0.000060718 -0.000024943 -0.000130845 8 1 -0.000131551 0.000030109 0.000151614 9 1 -0.000294714 -0.000125124 0.000242843 10 1 0.000106291 0.000077536 -0.000094173 11 8 0.000283176 0.000499255 -0.000136349 12 16 0.002367099 -0.000243258 -0.002296541 13 8 0.002430337 0.001062242 -0.003246034 14 6 0.000074727 0.000220580 -0.000190330 15 1 -0.000029871 0.000016811 0.000031678 16 1 0.000074780 0.000031932 -0.000117671 17 6 0.000114573 -0.000098981 -0.000171349 18 1 0.000044756 -0.000000343 -0.000072883 19 1 -0.000008216 -0.000008773 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246034 RMS 0.000976518 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 = 0.000004902 at pt 21 Maximum DWI gradient std dev = 0.040282753 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.30310 # 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 0.520315 -0.366018 1.749505 2 6 0 0.132202 0.825440 1.183451 3 6 0 -1.105404 0.914198 0.380768 4 6 0 -1.614453 -0.376785 -0.156653 5 6 0 -0.768917 -1.568840 0.108946 6 6 0 0.062955 -1.601916 1.200980 7 1 0 1.272615 -0.391308 2.540686 8 1 0 0.556668 1.768864 1.532371 9 1 0 -0.971217 -2.462209 -0.483446 10 1 0 0.486721 -2.533817 1.564411 11 8 0 2.709780 0.493988 -0.350522 12 16 0 1.355801 0.371221 -0.782984 13 8 0 0.627665 -0.820220 -1.180508 14 6 0 -2.782457 -0.507919 -0.801587 15 1 0 -3.143854 -1.449307 -1.190645 16 1 0 -3.460422 0.313484 -0.985039 17 6 0 -1.726560 2.088488 0.192220 18 1 0 -2.642883 2.197225 -0.368134 19 1 0 -1.367179 3.022987 0.595493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374998 0.000000 3 C 2.480999 1.477785 0.000000 4 C 2.861956 2.508391 1.488149 0.000000 5 C 2.408388 2.774734 2.520434 1.485419 0.000000 6 C 1.427411 2.428406 2.892860 2.481494 1.373188 7 H 1.092045 2.150140 3.467646 3.951077 3.386413 8 H 2.146203 1.091772 2.195252 3.488607 3.863105 9 H 3.406575 3.847689 3.487835 2.206703 1.090854 10 H 2.175946 3.399326 3.978024 3.468397 2.150857 11 O 3.153328 3.017755 3.907300 4.415295 4.070344 12 S 2.766777 2.360165 2.776090 3.126374 3.012275 13 O 2.966951 2.922666 2.906771 2.504398 2.042930 14 C 4.175705 3.770074 2.496575 1.340660 2.451319 15 H 4.821217 4.641481 3.494391 2.135067 2.709899 16 H 4.877061 4.227457 2.787901 2.137824 3.461812 17 C 3.673988 2.456181 1.341768 2.492358 3.781542 18 H 4.589164 3.462702 2.137955 2.779913 4.233509 19 H 4.047188 2.724528 2.135796 3.490748 4.656127 6 7 8 9 10 6 C 0.000000 7 H 2.173398 0.000000 8 H 3.422825 2.489101 0.000000 9 H 2.155669 4.297533 4.929496 0.000000 10 H 1.086323 2.482154 4.303369 2.514841 0.000000 11 O 3.715597 3.347877 3.131532 4.722977 4.216227 12 S 3.082342 3.411034 2.820087 3.678731 3.834685 13 O 2.569325 3.800948 3.750748 2.395505 3.238959 14 C 3.647393 5.256234 4.666997 2.683477 4.515499 15 H 4.003347 5.877703 5.609394 2.499290 4.684823 16 H 4.567452 5.943829 4.959082 3.761941 5.494247 17 C 4.223629 4.545298 2.666701 4.662178 5.305396 18 H 4.921092 5.522034 3.746003 4.951574 5.992654 19 H 4.878691 4.733888 2.480272 5.604308 5.937493 11 12 13 14 15 11 O 0.000000 12 S 1.426659 0.000000 13 O 2.598311 1.451805 0.000000 14 C 5.601066 4.230651 3.445293 0.000000 15 H 6.224728 4.871078 3.823638 1.080826 0.000000 16 H 6.205367 4.820805 4.246875 1.080738 1.802754 17 C 4.745326 3.660735 3.985893 2.973870 4.054261 18 H 5.617146 4.415412 4.523429 2.743204 3.771564 19 H 4.890029 4.043104 4.680152 4.052425 5.133058 16 17 18 19 16 H 0.000000 17 C 2.746426 0.000000 18 H 2.144160 1.079568 0.000000 19 H 3.771095 1.079386 1.799411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452270 0.9333955 0.8547936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0321670964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000030 -0.000018 0.000017 Rot= 1.000000 0.000031 -0.000008 0.000017 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) = 0.534596927548E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.98D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.84D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084029 0.000313043 0.000366512 2 6 -0.002618610 0.000399935 0.003766981 3 6 -0.000332365 -0.000296784 0.000542578 4 6 -0.000555130 -0.000473600 0.000814776 5 6 -0.004344504 -0.001798041 0.004089545 6 6 -0.000383918 -0.000431803 0.000224796 7 1 0.000130577 -0.000039454 -0.000161956 8 1 -0.000203044 0.000041384 0.000249305 9 1 -0.000453478 -0.000183115 0.000385087 10 1 0.000176702 0.000073370 -0.000118370 11 8 0.000551318 0.000873937 -0.000168969 12 16 0.003692146 -0.000589303 -0.003856144 13 8 0.003886116 0.001797694 -0.005119523 14 6 0.000062088 0.000390877 -0.000384028 15 1 -0.000052946 0.000031202 0.000035168 16 1 0.000121937 0.000061403 -0.000195575 17 6 0.000169846 -0.000155770 -0.000345135 18 1 0.000080713 0.000000182 -0.000126505 19 1 -0.000011477 -0.000015157 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119523 RMS 0.001555916 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 = 0.000004735 at pt 14 Maximum DWI gradient std dev = 0.025975841 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 = 0.30308 NET REACTION COORDINATE UP TO THIS POINT = 0.60618 # 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 0.520631 -0.363402 1.750969 2 6 0 0.121243 0.826123 1.199961 3 6 0 -1.107131 0.912774 0.383325 4 6 0 -1.616824 -0.378621 -0.152862 5 6 0 -0.786819 -1.576539 0.127288 6 6 0 0.060543 -1.604141 1.200898 7 1 0 1.280646 -0.393382 2.534489 8 1 0 0.546450 1.770667 1.544875 9 1 0 -0.992708 -2.469690 -0.463933 10 1 0 0.496454 -2.532559 1.559769 11 8 0 2.711813 0.496943 -0.350957 12 16 0 1.361590 0.370009 -0.789424 13 8 0 0.640298 -0.814074 -1.196818 14 6 0 -2.782420 -0.506192 -0.803462 15 1 0 -3.146639 -1.447756 -1.189447 16 1 0 -3.454828 0.317601 -0.995408 17 6 0 -1.725872 2.087867 0.190591 18 1 0 -2.638948 2.197275 -0.375102 19 1 0 -1.367636 3.022303 0.595155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370435 0.000000 3 C 2.479654 1.477601 0.000000 4 C 2.862432 2.510461 1.488282 0.000000 5 C 2.411942 2.783521 2.522862 1.484049 0.000000 6 C 1.433070 2.431022 2.892533 2.479542 1.368000 7 H 1.091982 2.147643 3.469154 3.951887 3.386575 8 H 2.144154 1.091756 2.195338 3.490201 3.871815 9 H 3.410636 3.856399 3.488839 2.204281 1.090711 10 H 2.177701 3.398675 3.978168 3.469654 2.147735 11 O 3.155878 3.037229 3.911063 4.420741 4.094932 12 S 2.774653 2.388337 2.786488 3.136337 3.040571 13 O 2.984438 2.950291 2.921021 2.524691 2.090759 14 C 4.177996 3.770945 2.495700 1.340958 2.448339 15 H 4.823975 4.643151 3.493609 2.134922 2.705388 16 H 4.879614 4.226881 2.786901 2.138426 3.459261 17 C 3.672911 2.454111 1.341951 2.492672 3.783345 18 H 4.589138 3.461147 2.138135 2.780174 4.233728 19 H 4.045301 2.721352 2.136083 3.491118 4.658927 6 7 8 9 10 6 C 0.000000 7 H 2.175558 0.000000 8 H 3.426916 2.490279 0.000000 9 H 2.151785 4.297642 4.938112 0.000000 10 H 1.086631 2.478127 4.303543 2.513350 0.000000 11 O 3.721832 3.341663 3.147276 4.747330 4.211481 12 S 3.090529 3.411409 2.841698 3.703047 3.833024 13 O 2.590243 3.809157 3.769161 2.438215 3.251562 14 C 3.647656 5.259577 4.666921 2.678371 4.521287 15 H 4.003027 5.880498 5.610140 2.492014 4.691174 16 H 4.568883 5.948982 4.957284 3.756792 5.501361 17 C 4.224088 4.548583 2.664235 4.662323 5.306762 18 H 4.921564 5.526341 3.743670 4.949602 5.995482 19 H 4.879611 4.737227 2.476345 5.605731 5.938165 11 12 13 14 15 11 O 0.000000 12 S 1.425295 0.000000 13 O 2.593341 1.445090 0.000000 14 C 5.603359 4.235652 3.458977 0.000000 15 H 6.229476 4.877337 3.839596 1.080825 0.000000 16 H 6.202817 4.821106 4.253389 1.080560 1.802530 17 C 4.745246 3.666591 3.993110 2.972134 4.052618 18 H 5.614477 4.417564 4.527350 2.740951 3.769238 19 H 4.890243 4.049741 4.686231 4.050682 5.131382 16 17 18 19 16 H 0.000000 17 C 2.744035 0.000000 18 H 2.140938 1.079670 0.000000 19 H 3.768511 1.079433 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377219 0.9283475 0.8523401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6157633524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000079 -0.000023 0.000048 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.430196412975E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-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 0.000098742 0.000309692 0.000463040 2 6 -0.003122323 0.000330220 0.004450675 3 6 -0.000550327 -0.000405438 0.000858602 4 6 -0.000837311 -0.000565431 0.001173106 5 6 -0.004969401 -0.001982926 0.004836519 6 6 -0.000434868 -0.000464145 0.000315983 7 1 0.000151022 -0.000041481 -0.000161278 8 1 -0.000275423 0.000042048 0.000335693 9 1 -0.000567512 -0.000213843 0.000506311 10 1 0.000186886 0.000064668 -0.000117279 11 8 0.000802924 0.001174916 -0.000133942 12 16 0.004616112 -0.000630598 -0.004808983 13 8 0.004470764 0.001942952 -0.006255741 14 6 0.000038562 0.000527581 -0.000551311 15 1 -0.000069488 0.000045447 0.000028364 16 1 0.000157923 0.000085704 -0.000255786 17 6 0.000205217 -0.000201095 -0.000499859 18 1 0.000110064 0.000000473 -0.000173049 19 1 -0.000011563 -0.000018744 -0.000011064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255741 RMS 0.001863151 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 = 0.000003322 at pt 67 Maximum DWI gradient std dev = 0.014744042 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.90930 # 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 0.520990 -0.361471 1.752632 2 6 0 0.110187 0.826591 1.216156 3 6 0 -1.109415 0.911171 0.386691 4 6 0 -1.619911 -0.380536 -0.148310 5 6 0 -0.804122 -1.583533 0.145124 6 6 0 0.058494 -1.606092 1.201414 7 1 0 1.287952 -0.395199 2.529104 8 1 0 0.534633 1.772116 1.559225 9 1 0 -1.016096 -2.477749 -0.442216 10 1 0 0.504813 -2.531576 1.555859 11 8 0 2.714187 0.500271 -0.351225 12 16 0 1.367782 0.368992 -0.796114 13 8 0 0.652364 -0.808665 -1.213630 14 6 0 -2.782445 -0.504242 -0.805657 15 1 0 -3.149637 -1.445808 -1.188802 16 1 0 -3.448644 0.322216 -1.006799 17 6 0 -1.725144 2.087174 0.188649 18 1 0 -2.634461 2.197326 -0.383080 19 1 0 -1.367980 3.021610 0.594266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366769 0.000000 3 C 2.478636 1.477361 0.000000 4 C 2.863111 2.512403 1.488402 0.000000 5 C 2.415252 2.791375 2.524898 1.482841 0.000000 6 C 1.437646 2.433277 2.892127 2.478061 1.363951 7 H 1.091914 2.145631 3.470433 3.952775 3.387074 8 H 2.142379 1.091727 2.195212 3.491655 3.879733 9 H 3.414472 3.864890 3.490068 2.202106 1.090652 10 H 2.179068 3.398296 3.978089 3.470679 2.145290 11 O 3.158944 3.056792 3.915774 4.427347 4.119114 12 S 2.783296 2.416645 2.798122 3.147658 3.068460 13 O 3.002658 2.978570 2.936449 2.545866 2.137285 14 C 4.180659 3.771759 2.494818 1.341228 2.445938 15 H 4.827145 4.644790 3.492855 2.134827 2.701808 16 H 4.882610 4.226251 2.785798 2.138954 3.457210 17 C 3.672468 2.452199 1.342135 2.492832 3.784741 18 H 4.589725 3.459706 2.138342 2.780252 4.233678 19 H 4.044164 2.718425 2.136328 3.491345 4.661224 6 7 8 9 10 6 C 0.000000 7 H 2.177290 0.000000 8 H 3.430310 2.491066 0.000000 9 H 2.148499 4.298185 4.946906 0.000000 10 H 1.086900 2.474797 4.303796 2.511646 0.000000 11 O 3.728291 3.336511 3.165100 4.774085 4.208372 12 S 3.099243 3.412834 2.865400 3.729886 3.832725 13 O 2.611706 3.818767 3.789857 2.482877 3.265006 14 C 3.648745 5.263141 4.666635 2.673351 4.526909 15 H 4.003864 5.883775 5.610752 2.484812 4.697559 16 H 4.571060 5.954211 4.955117 3.751779 5.508281 17 C 4.224603 4.551775 2.661641 4.662538 5.307996 18 H 4.922257 5.530581 3.741191 4.947618 5.998086 19 H 4.880480 4.740481 2.472311 5.607233 5.938846 11 12 13 14 15 11 O 0.000000 12 S 1.424067 0.000000 13 O 2.590013 1.439798 0.000000 14 C 5.606114 4.241109 3.472323 0.000000 15 H 6.234837 4.884135 3.855098 1.080822 0.000000 16 H 6.200158 4.821258 4.259100 1.080422 1.802342 17 C 4.745248 3.672615 4.000602 2.970180 4.050742 18 H 5.611510 4.419428 4.530895 2.738419 3.766565 19 H 4.890316 4.056345 4.692684 4.048719 5.129469 16 17 18 19 16 H 0.000000 17 C 2.741281 0.000000 18 H 2.137277 1.079753 0.000000 19 H 3.765541 1.079473 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5299645 0.9230240 0.8497473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1797499229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000127 -0.000026 0.000077 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.313383836141E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105001 0.000234094 0.000526853 2 6 -0.003309021 0.000211283 0.004652962 3 6 -0.000759740 -0.000479498 0.001146321 4 6 -0.001091450 -0.000606566 0.001460802 5 6 -0.005053471 -0.001920963 0.005061870 6 6 -0.000429465 -0.000442570 0.000413946 7 1 0.000149875 -0.000038234 -0.000144259 8 1 -0.000325691 0.000034402 0.000394521 9 1 -0.000628775 -0.000219699 0.000588080 10 1 0.000169890 0.000051446 -0.000102194 11 8 0.000979386 0.001390456 -0.000078965 12 16 0.005144949 -0.000611824 -0.005320329 13 8 0.004573191 0.001870731 -0.006781380 14 6 0.000018765 0.000623899 -0.000681231 15 1 -0.000077196 0.000058334 0.000012206 16 1 0.000182743 0.000099997 -0.000291494 17 6 0.000227890 -0.000234845 -0.000623991 18 1 0.000131335 -0.000000889 -0.000205554 19 1 -0.000008215 -0.000019554 -0.000028165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006781380 RMS 0.001988308 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 = 0.000002194 at pt 45 Maximum DWI gradient std dev = 0.010080233 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 1.21243 # 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 0.521366 -0.360116 1.754457 2 6 0 0.099124 0.826768 1.231978 3 6 0 -1.112270 0.909407 0.390857 4 6 0 -1.623689 -0.382503 -0.143031 5 6 0 -0.820759 -1.589829 0.162499 6 6 0 0.056706 -1.607817 1.202432 7 1 0 1.294581 -0.396796 2.524471 8 1 0 0.521518 1.773167 1.575060 9 1 0 -1.040798 -2.486077 -0.418740 10 1 0 0.511862 -2.530874 1.552664 11 8 0 2.716831 0.503957 -0.351347 12 16 0 1.374316 0.368083 -0.803040 13 8 0 0.663930 -0.803810 -1.230785 14 6 0 -2.782508 -0.502100 -0.808159 15 1 0 -3.152695 -1.443460 -1.188900 16 1 0 -3.441957 0.327223 -1.018956 17 6 0 -1.724367 2.086414 0.186408 18 1 0 -2.629490 2.197326 -0.391919 19 1 0 -1.368126 3.020948 0.592693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363806 0.000000 3 C 2.477874 1.477088 0.000000 4 C 2.863952 2.514175 1.488495 0.000000 5 C 2.418227 2.798198 2.526520 1.481783 0.000000 6 C 1.441318 2.435134 2.891639 2.476973 1.360782 7 H 1.091846 2.144006 3.471513 3.953741 3.387757 8 H 2.140813 1.091692 2.194922 3.492945 3.886744 9 H 3.418019 3.872885 3.491399 2.200182 1.090650 10 H 2.180138 3.398081 3.977830 3.471521 2.143363 11 O 3.162452 3.076283 3.921387 4.435011 4.142767 12 S 2.792596 2.444955 2.810966 3.160225 3.095810 13 O 3.021400 3.007157 2.952917 2.567860 2.182514 14 C 4.183628 3.772513 2.493930 1.341476 2.444133 15 H 4.830704 4.646387 3.492126 2.134790 2.699190 16 H 4.885917 4.225578 2.784592 2.139405 3.455662 17 C 3.672547 2.450519 1.342315 2.492833 3.785742 18 H 4.590788 3.458440 2.138559 2.780126 4.233371 19 H 4.043694 2.715867 2.136541 3.491430 4.663040 6 7 8 9 10 6 C 0.000000 7 H 2.178691 0.000000 8 H 3.433068 2.491535 0.000000 9 H 2.145706 4.299021 4.955526 0.000000 10 H 1.087136 2.472114 4.304110 2.509820 0.000000 11 O 3.734981 3.332339 3.184547 4.802564 4.206821 12 S 3.108408 3.415220 2.890828 3.758549 3.833682 13 O 2.633571 3.829534 3.812330 2.528940 3.279247 14 C 3.650510 5.266893 4.666172 2.668589 4.532359 15 H 4.005713 5.887519 5.611239 2.477964 4.704000 16 H 4.573794 5.959435 4.952657 3.747063 5.514947 17 C 4.225147 4.554878 2.659037 4.662740 5.309117 18 H 4.923081 5.534721 3.738686 4.945597 6.000448 19 H 4.881331 4.743706 2.468350 5.608696 5.939581 11 12 13 14 15 11 O 0.000000 12 S 1.422967 0.000000 13 O 2.588062 1.435599 0.000000 14 C 5.609238 4.246931 3.485337 0.000000 15 H 6.240613 4.891257 3.870081 1.080814 0.000000 16 H 6.197387 4.821283 4.264084 1.080317 1.802185 17 C 4.745271 3.678791 4.008215 2.968035 4.048654 18 H 5.608235 4.421042 4.533997 2.735612 3.763541 19 H 4.890126 4.062850 4.699265 4.046570 5.127348 16 17 18 19 16 H 0.000000 17 C 2.738206 0.000000 18 H 2.133206 1.079820 0.000000 19 H 3.762226 1.079504 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220667 0.9174844 0.8470503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7307181047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000163 -0.000027 0.000097 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.193009405785E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100000 0.000140346 0.000561023 2 6 -0.003293497 0.000080632 0.004568306 3 6 -0.000936539 -0.000520521 0.001376377 4 6 -0.001291459 -0.000611684 0.001665320 5 6 -0.004847463 -0.001744910 0.004988520 6 6 -0.000409176 -0.000401506 0.000496653 7 1 0.000138460 -0.000033341 -0.000122984 8 1 -0.000353106 0.000022251 0.000424758 9 1 -0.000645399 -0.000206986 0.000631159 10 1 0.000142360 0.000038118 -0.000082655 11 8 0.001075901 0.001528240 -0.000026574 12 16 0.005378275 -0.000589968 -0.005523641 13 8 0.004425173 0.001726308 -0.006890783 14 6 0.000010360 0.000678387 -0.000769314 15 1 -0.000076571 0.000068135 -0.000009147 16 1 0.000196571 0.000105739 -0.000305634 17 6 0.000243665 -0.000257204 -0.000710907 18 1 0.000144423 -0.000003638 -0.000223451 19 1 -0.000001977 -0.000018397 -0.000047026 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890783 RMS 0.002001708 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= -0.0003984190 Current lowest Hessian eigenvalue = 0.0000626417 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001366 at pt 45 Maximum DWI gradient std dev = 0.007774819 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51559 # 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 0.521724 -0.359234 1.756413 2 6 0 0.088123 0.826627 1.247397 3 6 0 -1.115678 0.907506 0.395775 4 6 0 -1.628106 -0.384495 -0.137086 5 6 0 -0.836745 -1.595480 0.179472 6 6 0 0.055074 -1.609367 1.203876 7 1 0 1.300614 -0.398216 2.520475 8 1 0 0.507449 1.773807 1.591970 9 1 0 -1.066253 -2.494400 -0.393989 10 1 0 0.517727 -2.530439 1.550124 11 8 0 2.719672 0.507969 -0.351351 12 16 0 1.381139 0.367221 -0.810180 13 8 0 0.675080 -0.799349 -1.248159 14 6 0 -2.782578 -0.499814 -0.810935 15 1 0 -3.155646 -1.440751 -1.189865 16 1 0 -3.434877 0.332490 -1.031610 17 6 0 -1.723531 2.085596 0.183903 18 1 0 -2.624127 2.197238 -0.401416 19 1 0 -1.367986 3.020347 0.590360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361387 0.000000 3 C 2.477307 1.476800 0.000000 4 C 2.864916 2.515760 1.488553 0.000000 5 C 2.420843 2.804005 2.527752 1.480859 0.000000 6 C 1.444262 2.436608 2.891080 2.476204 1.358284 7 H 1.091778 2.142686 3.472424 3.954771 3.388515 8 H 2.139418 1.091657 2.194516 3.494066 3.892827 9 H 3.421233 3.880201 3.492727 2.198494 1.090684 10 H 2.180987 3.397955 3.977437 3.472226 2.141829 11 O 3.166337 3.095576 3.927816 4.443600 4.165859 12 S 2.802451 2.473170 2.824948 3.173907 3.122598 13 O 3.040506 3.035806 2.970301 2.590609 2.226561 14 C 4.186818 3.773208 2.493041 1.341707 2.442879 15 H 4.834592 4.647933 3.491423 2.134807 2.697467 16 H 4.889402 4.224876 2.783300 2.139782 3.454574 17 C 3.673030 2.449105 1.342487 2.492687 3.786387 18 H 4.592184 3.457377 2.138771 2.779798 4.232833 19 H 4.043792 2.713735 2.136731 3.491388 4.664430 6 7 8 9 10 6 C 0.000000 7 H 2.179837 0.000000 8 H 3.435277 2.491769 0.000000 9 H 2.143323 4.300017 4.963685 0.000000 10 H 1.087340 2.469993 4.304462 2.507961 0.000000 11 O 3.741916 3.329006 3.205116 4.832109 4.206673 12 S 3.117976 3.418427 2.917557 3.788380 3.835746 13 O 2.655752 3.841198 3.836087 2.575859 3.294210 14 C 3.652785 5.270775 4.665574 2.664205 4.537626 15 H 4.008385 5.891668 5.611618 2.471671 4.710481 16 H 4.576895 5.964572 4.950001 3.742760 5.521304 17 C 4.225700 4.557888 2.656528 4.662868 5.310140 18 H 4.923954 5.538720 3.736262 4.943531 6.002557 19 H 4.882188 4.746930 2.464619 5.610029 5.940395 11 12 13 14 15 11 O 0.000000 12 S 1.421972 0.000000 13 O 2.587219 1.432212 0.000000 14 C 5.612629 4.253033 3.498041 0.000000 15 H 6.246598 4.898504 3.884489 1.080801 0.000000 16 H 6.194516 4.821230 4.268455 1.080241 1.802054 17 C 4.745257 3.685104 4.015849 2.965742 4.046395 18 H 5.604670 4.422466 4.536659 2.732563 3.760203 19 H 4.889562 4.069187 4.705779 4.044284 5.125068 16 17 18 19 16 H 0.000000 17 C 2.734878 0.000000 18 H 2.128790 1.079877 0.000000 19 H 3.758644 1.079527 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141101 0.9117837 0.8442754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2739632975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000187 -0.000027 0.000108 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.743578327274E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.95D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082515 0.000055596 0.000571395 2 6 -0.003157858 -0.000038218 0.004327458 3 6 -0.001068937 -0.000532775 0.001536512 4 6 -0.001429829 -0.000593001 0.001789168 5 6 -0.004510319 -0.001533980 0.004759497 6 6 -0.000396456 -0.000358895 0.000557277 7 1 0.000123446 -0.000028538 -0.000103154 8 1 -0.000360745 0.000008967 0.000431028 9 1 -0.000629930 -0.000183588 0.000642021 10 1 0.000113334 0.000026581 -0.000063646 11 8 0.001106107 0.001599834 0.000014214 12 16 0.005404146 -0.000574840 -0.005519091 13 8 0.004166730 0.001573014 -0.006740572 14 6 0.000014231 0.000693942 -0.000815970 15 1 -0.000069534 0.000073937 -0.000031222 16 1 0.000201152 0.000104623 -0.000303210 17 6 0.000255582 -0.000269327 -0.000758575 18 1 0.000150256 -0.000007075 -0.000228420 19 1 0.000006108 -0.000016257 -0.000064710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740572 RMS 0.001949875 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 = 0.000000809 at pt 45 Maximum DWI gradient std dev = 0.006316925 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81876 # 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 0.522023 -0.358734 1.758473 2 6 0 0.077236 0.826179 1.262401 3 6 0 -1.119595 0.905504 0.401364 4 6 0 -1.633092 -0.386492 -0.130552 5 6 0 -0.852147 -1.600564 0.196103 6 6 0 0.053490 -1.610790 1.205688 7 1 0 1.306137 -0.399504 2.516982 8 1 0 0.492764 1.774043 1.609569 9 1 0 -1.092004 -2.502513 -0.368401 10 1 0 0.522544 -2.530244 1.548163 11 8 0 2.722648 0.512272 -0.351262 12 16 0 1.388208 0.366372 -0.817507 13 8 0 0.685915 -0.795159 -1.265675 14 6 0 -2.782627 -0.497442 -0.813933 15 1 0 -3.158346 -1.437758 -1.191731 16 1 0 -3.427514 0.337879 -1.044514 17 6 0 -1.722627 2.084733 0.181188 18 1 0 -2.618466 2.197039 -0.411348 19 1 0 -1.367492 3.019825 0.587259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359390 0.000000 3 C 2.476884 1.476510 0.000000 4 C 2.865956 2.517162 1.488578 0.000000 5 C 2.423115 2.808883 2.528644 1.480051 0.000000 6 C 1.446631 2.437745 2.890467 2.475682 1.356297 7 H 1.091710 2.141604 3.473192 3.955839 3.389278 8 H 2.138169 1.091621 2.194042 3.495024 3.898031 9 H 3.424101 3.886750 3.493978 2.197020 1.090737 10 H 2.181671 3.397872 3.976950 3.472826 2.140594 11 O 3.170550 3.114587 3.934960 4.452972 4.188418 12 S 2.812780 2.501217 2.839962 3.188567 3.148878 13 O 3.059869 3.064375 2.988501 2.614059 2.269605 14 C 4.190134 3.773851 2.492164 1.341921 2.442091 15 H 4.838710 4.649426 3.490750 2.134868 2.696506 16 H 4.892938 4.224164 2.781950 2.140091 3.453869 17 C 3.673800 2.447955 1.342648 2.492418 3.786736 18 H 4.593776 3.456516 2.138967 2.779288 4.232101 19 H 4.044338 2.712036 2.136905 3.491245 4.665467 6 7 8 9 10 6 C 0.000000 7 H 2.180787 0.000000 8 H 3.437031 2.491843 0.000000 9 H 2.141279 4.301064 4.971196 0.000000 10 H 1.087518 2.468335 4.304828 2.506142 0.000000 11 O 3.749119 3.326358 3.226346 4.862180 4.207752 12 S 3.127932 3.422297 2.945175 3.818854 3.838770 13 O 2.678218 3.853532 3.860717 2.623196 3.309818 14 C 3.655403 5.274711 4.664889 2.660266 4.542679 15 H 4.011663 5.896111 5.611911 2.466039 4.716937 16 H 4.580186 5.969542 4.947251 3.738925 5.527301 17 C 4.226237 4.560786 2.654196 4.662892 5.311066 18 H 4.924807 5.542532 3.734004 4.941430 6.004402 19 H 4.883057 4.750151 2.461227 5.611185 5.941282 11 12 13 14 15 11 O 0.000000 12 S 1.421057 0.000000 13 O 2.587240 1.429414 0.000000 14 C 5.616195 4.259348 3.510482 0.000000 15 H 6.252607 4.905719 3.898299 1.080782 0.000000 16 H 6.191567 4.821153 4.272350 1.080189 1.801946 17 C 4.745166 3.691537 4.023463 2.963359 4.044025 18 H 5.600853 4.423770 4.538949 2.729332 3.756623 19 H 4.888547 4.075299 4.712106 4.041920 5.122695 16 17 18 19 16 H 0.000000 17 C 2.731388 0.000000 18 H 2.124131 1.079926 0.000000 19 H 3.754891 1.079543 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5061481 0.9059685 0.8414395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8132801538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.395677047095E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053068 -0.000011424 0.000564535 2 6 -0.002956806 -0.000133583 0.004010264 3 6 -0.001154395 -0.000522168 0.001627255 4 6 -0.001509897 -0.000559882 0.001842992 5 6 -0.004131738 -0.001328075 0.004457764 6 6 -0.000399335 -0.000321299 0.000598164 7 1 0.000107824 -0.000024471 -0.000086716 8 1 -0.000353423 -0.000003294 0.000419839 9 1 -0.000594657 -0.000156163 0.000629270 10 1 0.000086476 0.000017402 -0.000046974 11 8 0.001089473 0.001617893 0.000042097 12 16 0.005291902 -0.000558806 -0.005378616 13 8 0.003874682 0.001430779 -0.006443927 14 6 0.000027113 0.000676290 -0.000824993 15 1 -0.000058580 0.000075619 -0.000050368 16 1 0.000198724 0.000098503 -0.000289609 17 6 0.000264481 -0.000272890 -0.000768907 18 1 0.000150271 -0.000010425 -0.000223180 19 1 0.000014817 -0.000014004 -0.000078888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443927 RMS 0.001861779 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 = 0.000000452 at pt 45 Maximum DWI gradient std dev = 0.005502938 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 2.12194 # 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 0.522215 -0.358541 1.760617 2 6 0 0.066502 0.825454 1.276984 3 6 0 -1.123962 0.903434 0.407525 4 6 0 -1.638571 -0.388476 -0.123515 5 6 0 -0.867053 -1.605170 0.212447 6 6 0 0.051847 -1.612125 1.207829 7 1 0 1.311211 -0.400700 2.513871 8 1 0 0.477751 1.773901 1.627529 9 1 0 -1.117720 -2.510288 -0.342325 10 1 0 0.526421 -2.530257 1.546723 11 8 0 2.725711 0.516822 -0.351103 12 16 0 1.395484 0.365524 -0.824996 13 8 0 0.696536 -0.791151 -1.283295 14 6 0 -2.782631 -0.495052 -0.817092 15 1 0 -3.160691 -1.434583 -1.194441 16 1 0 -3.419964 0.343256 -1.057470 17 6 0 -1.721648 2.083835 0.178333 18 1 0 -2.612600 2.196729 -0.421495 19 1 0 -1.366595 3.019380 0.583456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357725 0.000000 3 C 2.476558 1.476227 0.000000 4 C 2.867027 2.518392 1.488576 0.000000 5 C 2.425073 2.812951 2.529259 1.479343 0.000000 6 C 1.448549 2.438604 2.889819 2.475340 1.354700 7 H 1.091643 2.140711 3.473835 3.956915 3.390006 8 H 2.137053 1.091586 2.193537 3.495833 3.902444 9 H 3.426627 3.892521 3.495113 2.195735 1.090800 10 H 2.182228 3.397805 3.976401 3.473343 2.139590 11 O 3.175061 3.133259 3.942711 4.462995 4.210510 12 S 2.823520 2.529041 2.855882 3.204073 3.174744 13 O 3.079438 3.092795 3.007441 2.638174 2.311857 14 C 4.193475 3.774447 2.491311 1.342118 2.441670 15 H 4.842936 4.650858 3.490112 2.134963 2.696146 16 H 4.896418 4.223462 2.780581 2.140342 3.453462 17 C 3.674744 2.447047 1.342797 2.492055 3.786853 18 H 4.595441 3.455838 2.139142 2.778634 4.231223 19 H 4.045202 2.710731 2.137066 3.491026 4.666225 6 7 8 9 10 6 C 0.000000 7 H 2.181581 0.000000 8 H 3.438417 2.491816 0.000000 9 H 2.139524 4.302084 4.977964 0.000000 10 H 1.087674 2.467040 4.305191 2.504416 0.000000 11 O 3.756625 3.324264 3.247853 4.892385 4.209905 12 S 3.138285 3.426694 2.973321 3.849605 3.842637 13 O 2.700985 3.866362 3.885904 2.670652 3.326023 14 C 3.658200 5.278614 4.664162 2.656786 4.547472 15 H 4.015323 5.900712 5.612142 2.461092 4.723269 16 H 4.583510 5.974275 4.944506 3.735569 5.532887 17 C 4.226733 4.563539 2.652090 4.662809 5.311887 18 H 4.925581 5.546108 3.731964 4.939327 6.005974 19 H 4.883919 4.753325 2.458235 5.612151 5.942210 11 12 13 14 15 11 O 0.000000 12 S 1.420200 0.000000 13 O 2.587919 1.427047 0.000000 14 C 5.619864 4.265830 3.522730 0.000000 15 H 6.258508 4.912800 3.911534 1.080759 0.000000 16 H 6.188570 4.821108 4.275915 1.080154 1.801858 17 C 4.744979 3.698077 4.031068 2.960948 4.041611 18 H 5.596839 4.425027 4.540981 2.726003 3.752902 19 H 4.887041 4.081148 4.718200 4.039545 5.120301 16 17 18 19 16 H 0.000000 17 C 2.727839 0.000000 18 H 2.119355 1.079970 0.000000 19 H 3.751080 1.079551 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982126 0.9000744 0.8385506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3510608839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000049 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) = -0.147169530089E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.41D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013507 -0.000060353 0.000546567 2 6 -0.002724716 -0.000202783 0.003662778 3 6 -0.001196343 -0.000495124 0.001656350 4 6 -0.001539995 -0.000518922 0.001840003 5 6 -0.003756817 -0.001143583 0.004129007 6 6 -0.000418271 -0.000289952 0.000624458 7 1 0.000092641 -0.000021197 -0.000073611 8 1 -0.000335896 -0.000013444 0.000397219 9 1 -0.000549179 -0.000128956 0.000601039 10 1 0.000062661 0.000010413 -0.000032684 11 8 0.001043718 0.001594288 0.000059025 12 16 0.005091826 -0.000533855 -0.005153313 13 8 0.003588708 0.001302985 -0.006075746 14 6 0.000044051 0.000632815 -0.000802076 15 1 -0.000046087 0.000073639 -0.000064325 16 1 0.000191419 0.000089037 -0.000269396 17 6 0.000269782 -0.000269692 -0.000746476 18 1 0.000145953 -0.000013097 -0.000210601 19 1 0.000023039 -0.000012219 -0.000088217 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075746 RMS 0.001755017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005154522 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 2.42513 # 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 0.522247 -0.358594 1.762832 2 6 0 0.055953 0.824492 1.291142 3 6 0 -1.128711 0.901329 0.414150 4 6 0 -1.644469 -0.390435 -0.116062 5 6 0 -0.881558 -1.609378 0.228550 6 6 0 0.050047 -1.613403 1.210283 7 1 0 1.315868 -0.401835 2.511056 8 1 0 0.462652 1.773413 1.645581 9 1 0 -1.143189 -2.517660 -0.316025 10 1 0 0.529421 -2.530449 1.545775 11 8 0 2.728829 0.521574 -0.350892 12 16 0 1.402940 0.364681 -0.832625 13 8 0 0.707052 -0.787266 -1.301016 14 6 0 -2.782581 -0.492708 -0.820339 15 1 0 -3.162626 -1.431340 -1.197858 16 1 0 -3.412313 0.348501 -1.070330 17 6 0 -1.720595 2.082915 0.175419 18 1 0 -2.606611 2.196323 -0.431653 19 1 0 -1.365279 3.018997 0.579073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356324 0.000000 3 C 2.476291 1.475957 0.000000 4 C 2.868087 2.519466 1.488551 0.000000 5 C 2.426758 2.816336 2.529660 1.478720 0.000000 6 C 1.450113 2.439242 2.889148 2.475122 1.353405 7 H 1.091577 2.139965 3.474366 3.957963 3.390674 8 H 2.136061 1.091551 2.193033 3.496511 3.906169 9 H 3.428832 3.897551 3.496119 2.194619 1.090866 10 H 2.182686 3.397740 3.975812 3.473783 2.138766 11 O 3.179863 3.151554 3.950964 4.473549 4.232210 12 S 2.834633 2.556596 2.872577 3.220305 3.200301 13 O 3.099206 3.121054 3.027074 2.662939 2.353534 14 C 4.196743 3.775003 2.490499 1.342298 2.441518 15 H 4.847140 4.652220 3.489516 2.135080 2.696221 16 H 4.899751 4.222794 2.779233 2.140543 3.453273 17 C 3.675757 2.446343 1.342931 2.491629 3.786797 18 H 4.597077 3.455314 2.139294 2.777882 4.230252 19 H 4.046254 2.709760 2.137214 3.490758 4.666766 6 7 8 9 10 6 C 0.000000 7 H 2.182248 0.000000 8 H 3.439513 2.491732 0.000000 9 H 2.138015 4.303029 4.983967 0.000000 10 H 1.087809 2.466021 4.305537 2.502816 0.000000 11 O 3.764474 3.322632 3.269336 4.922467 4.213026 12 S 3.149065 3.431520 3.001695 3.880403 3.847285 13 O 2.724111 3.879575 3.911425 2.718062 3.342822 14 C 3.661033 5.282398 4.663433 2.653747 4.551950 15 H 4.019149 5.905322 5.612328 2.456796 4.729353 16 H 4.586741 5.978714 4.941852 3.732664 5.538017 17 C 4.227160 4.566102 2.650234 4.662639 5.312587 18 H 4.926235 5.549396 3.730164 4.937267 6.007270 19 H 4.884742 4.756385 2.455657 5.612940 5.943127 11 12 13 14 15 11 O 0.000000 12 S 1.419389 0.000000 13 O 2.589089 1.425002 0.000000 14 C 5.623592 4.272453 3.534877 0.000000 15 H 6.264221 4.919703 3.924269 1.080734 0.000000 16 H 6.185561 4.821143 4.279293 1.080134 1.801788 17 C 4.744698 3.704720 4.038721 2.958577 4.039223 18 H 5.592693 4.426306 4.542902 2.722669 3.749155 19 H 4.885046 4.086726 4.724080 4.037223 5.117953 16 17 18 19 16 H 0.000000 17 C 2.724333 0.000000 18 H 2.114595 1.080009 0.000000 19 H 3.747322 1.079554 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903206 0.8941262 0.8356097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8885869918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000206 -0.000031 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.247700456691E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033493 -0.000094102 0.000522924 2 6 -0.002482406 -0.000248033 0.003310406 3 6 -0.001201217 -0.000457650 0.001634733 4 6 -0.001529947 -0.000474513 0.001793136 5 6 -0.003405171 -0.000984530 0.003797420 6 6 -0.000450297 -0.000264191 0.000641516 7 1 0.000078144 -0.000018654 -0.000063027 8 1 -0.000312062 -0.000021153 0.000367810 9 1 -0.000499976 -0.000104158 0.000563806 10 1 0.000041686 0.000005167 -0.000020176 11 8 0.000982125 0.001539464 0.000067816 12 16 0.004839306 -0.000496296 -0.004879219 13 8 0.003327460 0.001188261 -0.005682383 14 6 0.000060095 0.000571401 -0.000753721 15 1 -0.000033943 0.000068787 -0.000072239 16 1 0.000180976 0.000077596 -0.000245887 17 6 0.000270212 -0.000261444 -0.000697380 18 1 0.000138561 -0.000014797 -0.000193216 19 1 0.000029947 -0.000011154 -0.000092320 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682383 RMS 0.001640242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005105306 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.72833 # 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 0.522068 -0.358848 1.765116 2 6 0 0.045616 0.823333 1.304864 3 6 0 -1.133773 0.899216 0.421128 4 6 0 -1.650712 -0.392358 -0.108282 5 6 0 -0.895745 -1.613258 0.244446 6 6 0 0.047992 -1.614647 1.213051 7 1 0 1.320104 -0.402937 2.508482 8 1 0 0.447664 1.772619 1.663504 9 1 0 -1.168286 -2.524603 -0.289688 10 1 0 0.531566 -2.530800 1.545330 11 8 0 2.731982 0.526485 -0.350642 12 16 0 1.410552 0.363858 -0.840378 13 8 0 0.717572 -0.783465 -1.318859 14 6 0 -2.782480 -0.490471 -0.823597 15 1 0 -3.164149 -1.428140 -1.201797 16 1 0 -3.404635 0.353513 -1.082984 17 6 0 -1.719480 2.081980 0.172529 18 1 0 -2.600577 2.195848 -0.441638 19 1 0 -1.363556 3.018652 0.574274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355134 0.000000 3 C 2.476053 1.475706 0.000000 4 C 2.869097 2.520401 1.488511 0.000000 5 C 2.428204 2.819154 2.529902 1.478171 0.000000 6 C 1.451398 2.439710 2.888463 2.474976 1.352345 7 H 1.091513 2.139335 3.474790 3.958954 3.391272 8 H 2.135184 1.091516 2.192549 3.497075 3.909301 9 H 3.430745 3.901902 3.496998 2.193653 1.090930 10 H 2.183065 3.397673 3.975197 3.474148 2.138083 11 O 3.184959 3.169445 3.959624 4.484531 4.253590 12 S 2.846104 2.583841 2.889913 3.237154 3.225653 13 O 3.119202 3.149167 3.047369 2.688351 2.394843 14 C 4.199857 3.775521 2.489740 1.342460 2.441544 15 H 4.851201 4.653501 3.488968 2.135207 2.696580 16 H 4.902869 4.222178 2.777942 2.140704 3.453229 17 C 3.676753 2.445801 1.343051 2.491172 3.786621 18 H 4.598602 3.454910 2.139423 2.777081 4.229237 19 H 4.047368 2.709050 2.137349 3.490463 4.667143 6 7 8 9 10 6 C 0.000000 7 H 2.182809 0.000000 8 H 3.440380 2.491623 0.000000 9 H 2.136721 4.303871 4.989225 0.000000 10 H 1.087929 2.465209 4.305858 2.501364 0.000000 11 O 3.772715 3.321418 3.290554 4.952266 4.217052 12 S 3.160320 3.436717 3.030047 3.911122 3.852695 13 O 2.747684 3.893121 3.937119 2.765360 3.360261 14 C 3.663779 5.285983 4.662733 2.651109 4.556057 15 H 4.022950 5.909800 5.612486 2.453089 4.735068 16 H 4.589779 5.982810 4.939359 3.730165 5.542651 17 C 4.227493 4.568432 2.648627 4.662411 5.313147 18 H 4.926741 5.552354 3.728607 4.935302 6.008290 19 H 4.885485 4.759251 2.453475 5.613576 5.943976 11 12 13 14 15 11 O 0.000000 12 S 1.418614 0.000000 13 O 2.590610 1.423206 0.000000 14 C 5.627359 4.279215 3.547040 0.000000 15 H 6.269719 4.926436 3.936631 1.080708 0.000000 16 H 6.182582 4.821306 4.282634 1.080124 1.801732 17 C 4.744343 3.711472 4.046510 2.956305 4.036928 18 H 5.588491 4.427678 4.544880 2.719428 3.745496 19 H 4.882602 4.092047 4.729815 4.035013 5.115713 16 17 18 19 16 H 0.000000 17 C 2.720967 0.000000 18 H 2.109984 1.080045 0.000000 19 H 3.743724 1.079553 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4824803 0.8881392 0.8326123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4263348729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340926186726E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.86D-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 -0.000084956 -0.000116349 0.000498069 2 6 -0.002241998 -0.000273600 0.002966714 3 6 -0.001176460 -0.000414811 0.001574027 4 6 -0.001489250 -0.000429532 0.001714005 5 6 -0.003083257 -0.000849398 0.003475224 6 6 -0.000491213 -0.000243042 0.000653815 7 1 0.000064351 -0.000016715 -0.000054046 8 1 -0.000284773 -0.000026489 0.000334859 9 1 -0.000450940 -0.000082567 0.000522153 10 1 0.000023093 0.000001185 -0.000008784 11 8 0.000913676 0.001462343 0.000071152 12 16 0.004558969 -0.000446425 -0.004581425 13 8 0.003097714 0.001084570 -0.005290738 14 6 0.000071328 0.000499556 -0.000686495 15 1 -0.000023423 0.000061966 -0.000074363 16 1 0.000168643 0.000065276 -0.000221232 17 6 0.000264426 -0.000249678 -0.000628321 18 1 0.000129029 -0.000015496 -0.000173042 19 1 0.000035041 -0.000010794 -0.000091573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290738 RMS 0.001523958 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 = 0.000000012 at pt 21 Maximum DWI gradient std dev = 0.005223285 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.03153 # 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 0.521624 -0.359265 1.767476 2 6 0 0.035517 0.822016 1.318132 3 6 0 -1.139078 0.897120 0.428353 4 6 0 -1.657232 -0.394238 -0.100259 5 6 0 -0.909683 -1.616868 0.260159 6 6 0 0.045597 -1.615877 1.216148 7 1 0 1.323897 -0.404026 2.506136 8 1 0 0.432951 1.771556 1.681107 9 1 0 -1.192939 -2.531119 -0.263448 10 1 0 0.532838 -2.531293 1.545429 11 8 0 2.735160 0.531510 -0.350363 12 16 0 1.418305 0.363077 -0.848245 13 8 0 0.728205 -0.779723 -1.336858 14 6 0 -2.782344 -0.488394 -0.826790 15 1 0 -3.165296 -1.425084 -1.206046 16 1 0 -3.396999 0.358211 -1.095347 17 6 0 -1.718323 2.081040 0.169748 18 1 0 -2.594576 2.195334 -0.451285 19 1 0 -1.361466 3.018315 0.569241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354118 0.000000 3 C 2.475820 1.475473 0.000000 4 C 2.870030 2.521211 1.488462 0.000000 5 C 2.429446 2.821500 2.530029 1.477687 0.000000 6 C 1.452459 2.440046 2.887772 2.474865 1.351471 7 H 1.091450 2.138798 3.475113 3.959864 3.391795 8 H 2.134414 1.091481 2.192101 3.497541 3.911927 9 H 3.432394 3.905639 3.497758 2.192821 1.090988 10 H 2.183377 3.397599 3.974567 3.474436 2.137512 11 O 3.190371 3.186902 3.968601 4.495851 4.274710 12 S 2.857938 2.610731 2.907768 3.254526 3.250887 13 O 3.139483 3.177162 3.068310 2.714423 2.435971 14 C 4.202748 3.776004 2.489047 1.342605 2.441674 15 H 4.855015 4.654689 3.488473 2.135337 2.697096 16 H 4.905725 4.221630 2.776741 2.140833 3.453270 17 C 3.677660 2.445379 1.343155 2.490709 3.786369 18 H 4.599954 3.454595 2.139532 2.776277 4.228227 19 H 4.048437 2.708528 2.137469 3.490161 4.667393 6 7 8 9 10 6 C 0.000000 7 H 2.183278 0.000000 8 H 3.441066 2.491509 0.000000 9 H 2.135613 4.304600 4.993779 0.000000 10 H 1.088034 2.464548 4.306146 2.500069 0.000000 11 O 3.781399 3.320614 3.311307 4.981688 4.221968 12 S 3.172113 3.442271 3.058163 3.941694 3.858899 13 O 2.771813 3.906994 3.962867 2.812542 3.378424 14 C 3.666342 5.289303 4.662085 2.648828 4.559747 15 H 4.026568 5.914026 5.612623 2.449897 4.740307 16 H 4.592548 5.986530 4.937080 3.728024 5.546761 17 C 4.227713 4.570488 2.647256 4.662156 5.313552 18 H 4.927086 5.554948 3.727278 4.933480 6.009043 19 H 4.886108 4.761843 2.451649 5.614089 5.944702 11 12 13 14 15 11 O 0.000000 12 S 1.417873 0.000000 13 O 2.592369 1.421609 0.000000 14 C 5.631167 4.286130 3.559353 0.000000 15 H 6.275017 4.933045 3.948791 1.080683 0.000000 16 H 6.179677 4.821643 4.286086 1.080122 1.801688 17 C 4.743951 3.718352 4.054544 2.954186 4.034779 18 H 5.584316 4.429217 4.547096 2.716368 3.742033 19 H 4.879776 4.097156 4.735508 4.032965 5.113632 16 17 18 19 16 H 0.000000 17 C 2.717823 0.000000 18 H 2.105640 1.080077 0.000000 19 H 3.740375 1.079549 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4746953 0.8821207 0.8295499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9642404374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.426922050519E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138005 -0.000130558 0.000475294 2 6 -0.002010276 -0.000284019 0.002638739 3 6 -0.001129355 -0.000370521 0.001485251 4 6 -0.001426278 -0.000385803 0.001612639 5 6 -0.002791274 -0.000734714 0.003168137 6 6 -0.000536756 -0.000225672 0.000664583 7 1 0.000051281 -0.000015272 -0.000045937 8 1 -0.000255980 -0.000029701 0.000300506 9 1 -0.000404160 -0.000064262 0.000479024 10 1 0.000006506 -0.000001935 0.000001966 11 8 0.000843983 0.001370412 0.000071227 12 16 0.004267852 -0.000387022 -0.004277088 13 8 0.002899626 0.000990280 -0.004915077 14 6 0.000075259 0.000423804 -0.000606586 15 1 -0.000015212 0.000054029 -0.000071640 16 1 0.000155258 0.000052933 -0.000196675 17 6 0.000251415 -0.000235670 -0.000545946 18 1 0.000118015 -0.000015341 -0.000151588 19 1 0.000038102 -0.000010968 -0.000086830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915077 RMS 0.001410155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005417631 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.33473 # 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 0.520865 -0.359822 1.769933 2 6 0 0.025683 0.820572 1.330917 3 6 0 -1.144561 0.895057 0.435722 4 6 0 -1.663968 -0.396067 -0.092074 5 6 0 -0.923422 -1.620251 0.275700 6 6 0 0.042780 -1.617111 1.219605 7 1 0 1.327203 -0.405121 2.504032 8 1 0 0.418659 1.770263 1.698217 9 1 0 -1.217105 -2.537218 -0.237413 10 1 0 0.533197 -2.531924 1.546144 11 8 0 2.738359 0.536609 -0.350060 12 16 0 1.426187 0.362359 -0.856218 13 8 0 0.739055 -0.776024 -1.355055 14 6 0 -2.782203 -0.486517 -0.829841 15 1 0 -3.166140 -1.422252 -1.210386 16 1 0 -3.389473 0.362533 -1.107341 17 6 0 -1.717156 2.080096 0.167161 18 1 0 -2.588695 2.194809 -0.460443 19 1 0 -1.359072 3.017957 0.564160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353245 0.000000 3 C 2.475578 1.475261 0.000000 4 C 2.870868 2.521911 1.488406 0.000000 5 C 2.430510 2.823455 2.530075 1.477258 0.000000 6 C 1.453341 2.440283 2.887081 2.474761 1.350745 7 H 1.091390 2.138335 3.475340 3.960675 3.392243 8 H 2.133742 1.091445 2.191697 3.497923 3.914118 9 H 3.433807 3.908828 3.498412 2.192108 1.091038 10 H 2.183635 3.397517 3.973929 3.474648 2.137034 11 O 3.196129 3.203893 3.977815 4.507430 4.295609 12 S 2.870161 2.637220 2.926025 3.272336 3.276071 13 O 3.160124 3.205069 3.089887 2.741169 2.477077 14 C 4.205370 3.776451 2.488426 1.342732 2.441852 15 H 4.858505 4.655773 3.488033 2.135462 2.697673 16 H 4.908284 4.221161 2.775654 2.140936 3.453352 17 C 3.678427 2.445039 1.343245 2.490264 3.786075 18 H 4.601096 3.454341 2.139623 2.775509 4.227259 19 H 4.049376 2.708129 2.137573 3.489866 4.667544 6 7 8 9 10 6 C 0.000000 7 H 2.183669 0.000000 8 H 3.441607 2.491403 0.000000 9 H 2.134669 4.305213 4.997677 0.000000 10 H 1.088127 2.463997 4.306398 2.498932 0.000000 11 O 3.790581 3.320249 3.331419 5.010668 4.227792 12 S 3.184518 3.448203 3.085846 3.972085 3.865960 13 O 2.796623 3.921229 3.988572 2.859631 3.397428 14 C 3.668651 5.292310 4.661507 2.646862 4.562989 15 H 4.029888 5.917903 5.612745 2.447154 4.744989 16 H 4.595001 5.989853 4.935051 3.726192 5.550334 17 C 4.227807 4.572241 2.646098 4.661901 5.313795 18 H 4.927266 5.557158 3.726154 4.931843 6.009543 19 H 4.886579 4.764099 2.450133 5.614503 5.945263 11 12 13 14 15 11 O 0.000000 12 S 1.417165 0.000000 13 O 2.594271 1.420178 0.000000 14 C 5.635032 4.293231 3.571963 0.000000 15 H 6.280160 4.939609 3.960945 1.080659 0.000000 16 H 6.176901 4.822203 4.289804 1.080124 1.801653 17 C 4.743573 3.725390 4.062947 2.952260 4.032820 18 H 5.580261 4.431003 4.549736 2.713560 3.738849 19 H 4.876661 4.102114 4.741288 4.031114 5.111748 16 17 18 19 16 H 0.000000 17 C 2.714963 0.000000 18 H 2.101657 1.080104 0.000000 19 H 3.737342 1.079544 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4669679 0.8760722 0.8264115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5019203967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000204 -0.000046 0.000129 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.505950097170E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190094 -0.000139564 0.000456645 2 6 -0.001790873 -0.000283280 0.002330076 3 6 -0.001066435 -0.000327573 0.001378144 4 6 -0.001348037 -0.000344439 0.001497460 5 6 -0.002526840 -0.000636803 0.002878385 6 6 -0.000583088 -0.000211437 0.000675705 7 1 0.000038997 -0.000014240 -0.000038224 8 1 -0.000226968 -0.000031086 0.000266144 9 1 -0.000360608 -0.000049011 0.000436168 10 1 -0.000008304 -0.000004489 0.000012318 11 8 0.000776290 0.001269843 0.000069684 12 16 0.003977568 -0.000322021 -0.003977665 13 8 0.002729822 0.000904285 -0.004561697 14 6 0.000070853 0.000349324 -0.000519459 15 1 -0.000009528 0.000045723 -0.000065313 16 1 0.000141353 0.000041220 -0.000172925 17 6 0.000230784 -0.000220438 -0.000456327 18 1 0.000105967 -0.000014571 -0.000129966 19 1 0.000039140 -0.000011442 -0.000079154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561697 RMS 0.001301253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005627810 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 3.63793 # 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 0.519747 -0.360502 1.772517 2 6 0 0.016147 0.819029 1.343183 3 6 0 -1.150160 0.893041 0.443141 4 6 0 -1.670862 -0.397841 -0.083805 5 6 0 -0.936996 -1.623437 0.291066 6 6 0 0.039471 -1.618362 1.223463 7 1 0 1.329970 -0.406239 2.502209 8 1 0 0.404922 1.768779 1.714667 9 1 0 -1.240748 -2.542912 -0.211682 10 1 0 0.532585 -2.532692 1.547561 11 8 0 2.741578 0.541743 -0.349733 12 16 0 1.434190 0.361725 -0.864296 13 8 0 0.750215 -0.772358 -1.373489 14 6 0 -2.782098 -0.484867 -0.832676 15 1 0 -3.166777 -1.419706 -1.214614 16 1 0 -3.382128 0.366440 -1.118891 17 6 0 -1.716023 2.079152 0.164841 18 1 0 -2.583024 2.194294 -0.468977 19 1 0 -1.356458 3.017553 0.559203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352491 0.000000 3 C 2.475318 1.475069 0.000000 4 C 2.871601 2.522512 1.488347 0.000000 5 C 2.431420 2.825080 2.530065 1.476880 0.000000 6 C 1.454076 2.440442 2.886394 2.474643 1.350140 7 H 1.091331 2.137932 3.475477 3.961380 3.392618 8 H 2.133159 1.091408 2.191341 3.498231 3.915931 9 H 3.435012 3.911527 3.498967 2.191502 1.091080 10 H 2.183845 3.397427 3.973288 3.474784 2.136631 11 O 3.202268 3.220377 3.987190 4.519199 4.316310 12 S 2.882811 2.663257 2.944581 3.290510 3.301251 13 O 3.181210 3.232906 3.112093 2.768603 2.518286 14 C 4.207692 3.776862 2.487882 1.342843 2.442036 15 H 4.861617 4.656745 3.487648 2.135579 2.698241 16 H 4.910531 4.220773 2.774695 2.141019 3.453442 17 C 3.679022 2.444753 1.343321 2.489851 3.785761 18 H 4.602007 3.454124 2.139701 2.774808 4.226364 19 H 4.050127 2.707800 2.137658 3.489588 4.667616 6 7 8 9 10 6 C 0.000000 7 H 2.183992 0.000000 8 H 3.442029 2.491314 0.000000 9 H 2.133869 4.305714 5.000973 0.000000 10 H 1.088209 2.463529 4.306608 2.497950 0.000000 11 O 3.800313 3.320373 3.350721 5.039154 4.234563 12 S 3.197613 3.454561 3.112916 4.002264 3.873964 13 O 2.822240 3.935886 4.014139 2.906646 3.417408 14 C 3.670663 5.294973 4.661005 2.645173 4.565768 15 H 4.032829 5.921370 5.612856 2.444801 4.749066 16 H 4.597108 5.992768 4.933290 3.724629 5.553369 17 C 4.227772 4.573679 2.645127 4.661667 5.313874 18 H 4.927290 5.558979 3.725210 4.930418 6.009812 19 H 4.886878 4.765976 2.448876 5.614840 5.945633 11 12 13 14 15 11 O 0.000000 12 S 1.416490 0.000000 13 O 2.596241 1.418888 0.000000 14 C 5.638985 4.300558 3.585019 0.000000 15 H 6.285218 4.946223 3.973302 1.080638 0.000000 16 H 6.174311 4.823045 4.293942 1.080129 1.801625 17 C 4.743271 3.732629 4.071842 2.950551 4.031078 18 H 5.576427 4.433125 4.552983 2.711053 3.736005 19 H 4.873367 4.107005 4.747294 4.029482 5.110083 16 17 18 19 16 H 0.000000 17 C 2.712427 0.000000 18 H 2.098096 1.080127 0.000000 19 H 3.734668 1.079539 1.799827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593008 0.8699918 0.8231841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0388572958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000209 -0.000053 0.000143 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.578383028477E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239140 -0.000145475 0.000443013 2 6 -0.001585638 -0.000274610 0.002042604 3 6 -0.000993280 -0.000287751 0.001260871 4 6 -0.001260133 -0.000306077 0.001375335 5 6 -0.002286886 -0.000552473 0.002606417 6 6 -0.000626934 -0.000199798 0.000687837 7 1 0.000027610 -0.000013559 -0.000030656 8 1 -0.000198585 -0.000030947 0.000232695 9 1 -0.000320630 -0.000036492 0.000394549 10 1 -0.000021437 -0.000006657 0.000022316 11 8 0.000712262 0.001165598 0.000067651 12 16 0.003695845 -0.000255496 -0.003690529 13 8 0.002583237 0.000825793 -0.004232052 14 6 0.000058300 0.000279877 -0.000429774 15 1 -0.000006246 0.000037622 -0.000056648 16 1 0.000127268 0.000030604 -0.000150359 17 6 0.000202830 -0.000204727 -0.000364676 18 1 0.000093231 -0.000013431 -0.000108965 19 1 0.000038325 -0.000011999 -0.000069629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232052 RMS 0.001198648 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 = 0.000000076 at pt 69 Maximum DWI gradient std dev = 0.005811611 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 3.94112 # 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 0.518228 -0.361294 1.775263 2 6 0 0.006944 0.817411 1.354890 3 6 0 -1.155818 0.891082 0.450526 4 6 0 -1.677861 -0.399556 -0.075520 5 6 0 -0.950418 -1.626451 0.306240 6 6 0 0.035610 -1.619646 1.227766 7 1 0 1.332145 -0.407396 2.500725 8 1 0 0.391867 1.767143 1.730297 9 1 0 -1.263831 -2.548214 -0.186355 10 1 0 0.530943 -2.533601 1.549778 11 8 0 2.744818 0.546876 -0.349381 12 16 0 1.442311 0.361195 -0.872481 13 8 0 0.761768 -0.768720 -1.392190 14 6 0 -2.782075 -0.483461 -0.835226 15 1 0 -3.167317 -1.417480 -1.218547 16 1 0 -3.375039 0.369911 -1.129915 17 6 0 -1.714976 2.078208 0.162857 18 1 0 -2.577668 2.193800 -0.476765 19 1 0 -1.353723 3.017084 0.554523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351839 0.000000 3 C 2.475036 1.474896 0.000000 4 C 2.872224 2.523025 1.488288 0.000000 5 C 2.432195 2.826423 2.530015 1.476545 0.000000 6 C 1.454691 2.440539 2.885716 2.474502 1.349632 7 H 1.091275 2.137579 3.475532 3.961974 3.392926 8 H 2.132658 1.091370 2.191034 3.498477 3.917416 9 H 3.436030 3.913788 3.499434 2.190990 1.091112 10 H 2.184016 3.397327 3.972652 3.474846 2.136290 11 O 3.208829 3.236307 3.996660 4.531096 4.336815 12 S 2.895939 2.688790 2.963343 3.308982 3.326450 13 O 3.202821 3.260678 3.134913 2.796729 2.559678 14 C 4.209701 3.777235 2.487416 1.342937 2.442200 15 H 4.864326 4.657601 3.487318 2.135686 2.698756 16 H 4.912459 4.220465 2.773870 2.141084 3.453519 17 C 3.679432 2.444496 1.343384 2.489482 3.785446 18 H 4.602684 3.453929 2.139766 2.774192 4.225559 19 H 4.050660 2.707502 2.137725 3.489334 4.667624 6 7 8 9 10 6 C 0.000000 7 H 2.184257 0.000000 8 H 3.442354 2.491245 0.000000 9 H 2.133195 4.306111 5.003718 0.000000 10 H 1.088283 2.463122 4.306777 2.497115 0.000000 11 O 3.810646 3.321052 3.369049 5.067093 4.242333 12 S 3.211475 3.461413 3.139199 4.032200 3.883011 13 O 2.848780 3.951034 4.039474 2.953590 3.438497 14 C 3.672357 5.297279 4.660584 2.643729 4.568086 15 H 4.035351 5.924391 5.612958 2.442793 4.752523 16 H 4.598862 5.995276 4.931801 3.723300 5.555883 17 C 4.227613 4.574801 2.644319 4.661466 5.313801 18 H 4.927171 5.560423 3.724419 4.929219 6.009879 19 H 4.887000 4.767458 2.447833 5.615116 5.945805 11 12 13 14 15 11 O 0.000000 12 S 1.415851 0.000000 13 O 2.598216 1.417725 0.000000 14 C 5.643066 4.308163 3.598668 0.000000 15 H 6.290269 4.952991 3.986070 1.080620 0.000000 16 H 6.171969 4.824232 4.298657 1.080135 1.801603 17 C 4.743114 3.740123 4.081352 2.949071 4.029567 18 H 5.572920 4.435680 4.557012 2.708874 3.733533 19 H 4.870011 4.111921 4.753663 4.028078 5.108646 16 17 18 19 16 H 0.000000 17 C 2.710230 0.000000 18 H 2.094988 1.080145 0.000000 19 H 3.732369 1.079534 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4516988 0.8638762 0.8198545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5745520682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000217 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.644655101678E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283501 -0.000149645 0.000434319 2 6 -0.001395513 -0.000260527 0.001777391 3 6 -0.000914455 -0.000252015 0.001139989 4 6 -0.001166984 -0.000270979 0.001251627 5 6 -0.002068425 -0.000479226 0.002351917 6 6 -0.000665645 -0.000190266 0.000700595 7 1 0.000017223 -0.000013172 -0.000023164 8 1 -0.000171417 -0.000029591 0.000200809 9 1 -0.000284258 -0.000026412 0.000354677 10 1 -0.000032921 -0.000008533 0.000031848 11 8 0.000652528 0.001061530 0.000065806 12 16 0.003427622 -0.000191054 -0.003420149 13 8 0.002454258 0.000754141 -0.003924804 14 6 0.000038702 0.000217856 -0.000341359 15 1 -0.000005032 0.000030141 -0.000046761 16 1 0.000113245 0.000021374 -0.000129195 17 6 0.000168522 -0.000189030 -0.000275190 18 1 0.000080118 -0.000012129 -0.000089156 19 1 0.000035933 -0.000012462 -0.000059201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924804 RMS 0.001103037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005938845 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.24431 # 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 0.516276 -0.362193 1.778211 2 6 0 -0.001890 0.815737 1.365995 3 6 0 -1.161483 0.889185 0.457804 4 6 0 -1.684918 -0.401210 -0.067287 5 6 0 -0.963687 -1.629305 0.321193 6 6 0 0.031150 -1.620975 1.232558 7 1 0 1.333675 -0.408608 2.499646 8 1 0 0.379613 1.765392 1.744959 9 1 0 -1.286308 -2.553134 -0.161540 10 1 0 0.528214 -2.534658 1.552890 11 8 0 2.748079 0.551980 -0.349001 12 16 0 1.450547 0.360782 -0.880774 13 8 0 0.773779 -0.765108 -1.411172 14 6 0 -2.782187 -0.482301 -0.837430 15 1 0 -3.167874 -1.415592 -1.222032 16 1 0 -3.368285 0.372946 -1.140330 17 6 0 -1.714075 2.077261 0.161266 18 1 0 -2.572731 2.193328 -0.483700 19 1 0 -1.350977 3.016537 0.550249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351273 0.000000 3 C 2.474732 1.474741 0.000000 4 C 2.872742 2.523458 1.488228 0.000000 5 C 2.432852 2.827525 2.529937 1.476248 0.000000 6 C 1.455204 2.440587 2.885051 2.474331 1.349205 7 H 1.091220 2.137269 3.475514 3.962461 3.393174 8 H 2.132229 1.091331 2.190773 3.498669 3.918614 9 H 3.436883 3.915659 3.499819 2.190560 1.091135 10 H 2.184152 3.397218 3.972026 3.474842 2.136003 11 O 3.215849 3.251632 4.006160 4.543061 4.357106 12 S 2.909598 2.713767 2.982231 3.327693 3.351671 13 O 3.225029 3.288371 3.158321 2.825534 2.601291 14 C 4.211397 3.777570 2.487023 1.343017 2.442329 15 H 4.866629 4.658344 3.487040 2.135782 2.699196 16 H 4.914075 4.220230 2.773176 2.141136 3.453571 17 C 3.679662 2.444257 1.343435 2.489158 3.785141 18 H 4.603140 3.453745 2.139822 2.773669 4.224855 19 H 4.050968 2.707212 2.137775 3.489106 4.667581 6 7 8 9 10 6 C 0.000000 7 H 2.184472 0.000000 8 H 3.442596 2.491197 0.000000 9 H 2.132633 4.306415 5.005966 0.000000 10 H 1.088348 2.462763 4.306902 2.496417 0.000000 11 O 3.821618 3.322357 3.386247 5.094424 4.251155 12 S 3.226178 3.468841 3.164538 4.061844 3.893198 13 O 2.876337 3.966745 4.064475 3.000429 3.460819 14 C 3.673730 5.299229 4.660240 2.642505 4.569962 15 H 4.037443 5.926959 5.613052 2.441094 4.755372 16 H 4.600269 5.997389 4.930571 3.722177 5.557904 17 C 4.227343 4.575625 2.643648 4.661304 5.313594 18 H 4.926931 5.561513 3.723760 4.928243 6.009776 19 H 4.886956 4.768555 2.446965 5.615342 5.945790 11 12 13 14 15 11 O 0.000000 12 S 1.415249 0.000000 13 O 2.600152 1.416674 0.000000 14 C 5.647313 4.316099 3.613039 0.000000 15 H 6.295397 4.960017 3.999441 1.080604 0.000000 16 H 6.169941 4.825833 4.304093 1.080142 1.801585 17 C 4.743172 3.747931 4.091582 2.947816 4.028284 18 H 5.569847 4.438768 4.561981 2.707025 3.731438 19 H 4.866719 4.116965 4.760525 4.026895 5.107432 16 17 18 19 16 H 0.000000 17 C 2.708367 0.000000 18 H 2.092333 1.080159 0.000000 19 H 3.730437 1.079531 1.799836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4441693 0.8577225 0.8164097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1086409873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.705228675486E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322003 -0.000152832 0.000429757 2 6 -0.001220998 -0.000242982 0.001535120 3 6 -0.000833622 -0.000220712 0.001020512 4 6 -0.001071981 -0.000239197 0.001130319 5 6 -0.001868925 -0.000415220 0.002114361 6 6 -0.000697161 -0.000182307 0.000712844 7 1 0.000007935 -0.000013021 -0.000015794 8 1 -0.000145904 -0.000027332 0.000170970 9 1 -0.000251372 -0.000018447 0.000316843 10 1 -0.000042743 -0.000010136 0.000040710 11 8 0.000597107 0.000960498 0.000064456 12 16 0.003175805 -0.000131493 -0.003168946 13 8 0.002337450 0.000688658 -0.003637199 14 6 0.000013737 0.000164484 -0.000257231 15 1 -0.000005443 0.000023533 -0.000036551 16 1 0.000099476 0.000013668 -0.000109581 17 6 0.000129394 -0.000173635 -0.000191038 18 1 0.000066947 -0.000010811 -0.000070923 19 1 0.000032302 -0.000012718 -0.000048628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637199 RMS 0.001014625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005991866 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.54749 # 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 0.513866 -0.363197 1.781404 2 6 0 -0.010320 0.814027 1.376458 3 6 0 -1.167110 0.887356 0.464912 4 6 0 -1.691988 -0.402800 -0.059161 5 6 0 -0.976788 -1.632011 0.335883 6 6 0 0.026058 -1.622360 1.237877 7 1 0 1.334513 -0.409890 2.499041 8 1 0 0.368262 1.763565 1.758519 9 1 0 -1.308126 -2.557682 -0.137352 10 1 0 0.524359 -2.535870 1.556978 11 8 0 2.751362 0.557026 -0.348586 12 16 0 1.458899 0.360496 -0.889184 13 8 0 0.786289 -0.761525 -1.430428 14 6 0 -2.782484 -0.481380 -0.839237 15 1 0 -3.168558 -1.414037 -1.224950 16 1 0 -3.361944 0.375556 -1.150051 17 6 0 -1.713381 2.076310 0.160114 18 1 0 -2.568322 2.192874 -0.489696 19 1 0 -1.348331 3.015906 0.546481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350781 0.000000 3 C 2.474412 1.474603 0.000000 4 C 2.873158 2.523821 1.488170 0.000000 5 C 2.433406 2.828419 2.529838 1.475985 0.000000 6 C 1.455634 2.440596 2.884406 2.474130 1.348846 7 H 1.091167 2.136994 3.475435 3.962847 3.393367 8 H 2.131863 1.091291 2.190554 3.498817 3.919564 9 H 3.437593 3.917185 3.500128 2.190201 1.091148 10 H 2.184258 3.397098 3.971417 3.474779 2.135761 11 O 3.223361 3.266300 4.015634 4.555040 4.377155 12 S 2.923843 2.738144 3.001180 3.346587 3.376899 13 O 3.247883 3.315955 3.182277 2.854980 2.643112 14 C 4.212796 3.777866 2.486700 1.343084 2.442416 15 H 4.868540 4.658976 3.486809 2.135866 2.699551 16 H 4.915393 4.220058 2.772606 2.141176 3.453592 17 C 3.679729 2.444027 1.343475 2.488880 3.784853 18 H 4.603398 3.453566 2.139871 2.773237 4.224252 19 H 4.051068 2.706918 2.137807 3.488904 4.667497 6 7 8 9 10 6 C 0.000000 7 H 2.184645 0.000000 8 H 3.442769 2.491169 0.000000 9 H 2.132166 4.306637 5.007772 0.000000 10 H 1.088407 2.462442 4.306985 2.495843 0.000000 11 O 3.833258 3.324360 3.402175 5.121081 4.261070 12 S 3.241781 3.476929 3.188797 4.091142 3.904614 13 O 2.904969 3.983080 4.089035 3.047098 3.484466 14 C 3.674799 5.300837 4.659969 2.641477 4.571431 15 H 4.039120 5.929087 5.613140 2.439672 4.757654 16 H 4.601351 5.999126 4.929583 3.721238 5.559475 17 C 4.226983 4.576181 2.643093 4.661180 5.313277 18 H 4.926593 5.562288 3.723211 4.927476 6.009539 19 H 4.886767 4.769300 2.446239 5.615526 5.945611 11 12 13 14 15 11 O 0.000000 12 S 1.414684 0.000000 13 O 2.602013 1.415725 0.000000 14 C 5.651768 4.324417 3.628241 0.000000 15 H 6.300680 4.967400 4.013579 1.080591 0.000000 16 H 6.168289 4.827919 4.310383 1.080148 1.801569 17 C 4.743514 3.756116 4.102619 2.946772 4.027216 18 H 5.567311 4.442489 4.568026 2.705490 3.729703 19 H 4.863612 4.122242 4.767993 4.025919 5.106427 16 17 18 19 16 H 0.000000 17 C 2.706817 0.000000 18 H 2.090108 1.080169 0.000000 19 H 3.728848 1.079528 1.799840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367224 0.8515304 0.8128384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6409762826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000244 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.760570253880E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.29D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353893 -0.000155262 0.000428071 2 6 -0.001062383 -0.000223533 0.001316265 3 6 -0.000753644 -0.000193741 0.000906081 4 6 -0.000977717 -0.000210621 0.001014244 5 6 -0.001686336 -0.000359091 0.001893308 6 6 -0.000720020 -0.000175374 0.000722987 7 1 -0.000000197 -0.000013035 -0.000008670 8 1 -0.000122397 -0.000024497 0.000143543 9 1 -0.000221790 -0.000012348 0.000281228 10 1 -0.000050883 -0.000011435 0.000048644 11 8 0.000545685 0.000864484 0.000063628 12 16 0.002941830 -0.000078666 -0.002937903 13 8 0.002228018 0.000628597 -0.003366035 14 6 -0.000014632 0.000120059 -0.000179680 15 1 -0.000007003 0.000017917 -0.000026688 16 1 0.000086132 0.000007506 -0.000091633 17 6 0.000087373 -0.000158688 -0.000114419 18 1 0.000054062 -0.000009560 -0.000054509 19 1 0.000027793 -0.000012711 -0.000038461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366035 RMS 0.000933273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005960074 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 4.85067 # 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 0.510983 -0.364306 1.784876 2 6 0 -0.018319 0.812296 1.386250 3 6 0 -1.172659 0.885597 0.471801 4 6 0 -1.699028 -0.404323 -0.051196 5 6 0 -0.989696 -1.634574 0.350265 6 6 0 0.020322 -1.623808 1.243750 7 1 0 1.334627 -0.411257 2.498976 8 1 0 0.357895 1.761696 1.770873 9 1 0 -1.329234 -2.561867 -0.113911 10 1 0 0.519359 -2.537240 1.562102 11 8 0 2.754664 0.561993 -0.348131 12 16 0 1.467368 0.360341 -0.897720 13 8 0 0.799319 -0.757976 -1.449930 14 6 0 -2.783013 -0.480682 -0.840606 15 1 0 -3.169471 -1.412797 -1.227215 16 1 0 -3.356092 0.377766 -1.159004 17 6 0 -1.712952 2.075353 0.159434 18 1 0 -2.564537 2.192427 -0.494687 19 1 0 -1.345895 3.015192 0.543294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350353 0.000000 3 C 2.474081 1.474480 0.000000 4 C 2.873484 2.524123 1.488114 0.000000 5 C 2.433872 2.829136 2.529725 1.475750 0.000000 6 C 1.455992 2.440574 2.883786 2.473903 1.348543 7 H 1.091115 2.136750 3.475306 3.963141 3.393515 8 H 2.131552 1.091252 2.190373 3.498929 3.920303 9 H 3.438178 3.918412 3.500368 2.189903 1.091154 10 H 2.184341 3.396971 3.970831 3.474667 2.135557 11 O 3.231385 3.280269 4.025031 4.566980 4.396919 12 S 2.938725 2.761892 3.020137 3.365617 3.402105 13 O 3.271404 3.343382 3.206725 2.885007 2.685089 14 C 4.213919 3.778124 2.486438 1.343139 2.442463 15 H 4.870090 4.659507 3.486621 2.135941 2.699823 16 H 4.916439 4.219936 2.772146 2.141206 3.453582 17 C 3.679658 2.443803 1.343506 2.488644 3.784583 18 H 4.603490 3.453392 2.139913 2.772887 4.223743 19 H 4.050991 2.706619 2.137826 3.488726 4.667383 6 7 8 9 10 6 C 0.000000 7 H 2.184782 0.000000 8 H 3.442884 2.491157 0.000000 9 H 2.131783 4.306792 5.009192 0.000000 10 H 1.088459 2.462153 4.307030 2.495380 0.000000 11 O 3.845574 3.327122 3.416719 5.146997 4.272099 12 S 3.258326 3.485761 3.211871 4.120029 3.917324 13 O 2.934692 4.000079 4.113049 3.093494 3.509487 14 C 3.675591 5.302131 4.659763 2.640623 4.572538 15 H 4.040418 5.930808 5.613221 2.438500 4.759426 16 H 4.602140 6.000518 4.928807 3.720459 5.560647 17 C 4.226556 4.576508 2.642636 4.661090 5.312881 18 H 4.926186 5.562793 3.722755 4.926893 6.009205 19 H 4.886462 4.769743 2.445630 5.615673 5.945305 11 12 13 14 15 11 O 0.000000 12 S 1.414158 0.000000 13 O 2.603777 1.414871 0.000000 14 C 5.656463 4.333166 3.644348 0.000000 15 H 6.306185 4.975225 4.028609 1.080580 0.000000 16 H 6.167073 4.830563 4.317637 1.080153 1.801554 17 C 4.744204 3.764741 4.114524 2.945917 4.026342 18 H 5.565402 4.446935 4.575248 2.704238 3.728295 19 H 4.860804 4.127857 4.776158 4.025125 5.105607 16 17 18 19 16 H 0.000000 17 C 2.705547 0.000000 18 H 2.088269 1.080175 0.000000 19 H 3.727563 1.079527 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293706 0.8453022 0.8091309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1716618128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.811132990083E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378798 -0.000156803 0.000427788 2 6 -0.000919812 -0.000203430 0.001121063 3 6 -0.000676705 -0.000170724 0.000799208 4 6 -0.000886219 -0.000185057 0.000905251 5 6 -0.001519042 -0.000309864 0.001688522 6 6 -0.000733341 -0.000168914 0.000729255 7 1 -0.000007149 -0.000013138 -0.000001946 8 1 -0.000101174 -0.000021412 0.000118796 9 1 -0.000195308 -0.000007848 0.000247988 10 1 -0.000057345 -0.000012380 0.000055394 11 8 0.000497822 0.000774716 0.000063176 12 16 0.002726115 -0.000033475 -0.002726980 13 8 0.002122063 0.000573115 -0.003108352 14 6 -0.000044376 0.000084229 -0.000110318 15 1 -0.000009265 0.000013311 -0.000017615 16 1 0.000073393 0.000002793 -0.000075441 17 6 0.000044561 -0.000144270 -0.000046684 18 1 0.000041806 -0.000008417 -0.000040050 19 1 0.000022773 -0.000012432 -0.000029054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108352 RMS 0.000858617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005847334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.15384 # 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 0.507623 -0.365517 1.788660 2 6 0 -0.025868 0.810557 1.395359 3 6 0 -1.178101 0.883909 0.478436 4 6 0 -1.706004 -0.405779 -0.043432 5 6 0 -1.002383 -1.637000 0.364288 6 6 0 0.013947 -1.625324 1.250186 7 1 0 1.333994 -0.412718 2.499507 8 1 0 0.348562 1.759816 1.781956 9 1 0 -1.349578 -2.565700 -0.091328 10 1 0 0.513223 -2.538768 1.568292 11 8 0 2.757981 0.566863 -0.347629 12 16 0 1.475958 0.360319 -0.906392 13 8 0 0.812866 -0.754471 -1.469625 14 6 0 -2.783816 -0.480186 -0.841511 15 1 0 -3.170697 -1.411843 -1.228774 16 1 0 -3.350795 0.379611 -1.167123 17 6 0 -1.712842 2.074388 0.159245 18 1 0 -2.561459 2.191977 -0.498635 19 1 0 -1.343769 3.014401 0.540740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349981 0.000000 3 C 2.473746 1.474371 0.000000 4 C 2.873730 2.524371 1.488060 0.000000 5 C 2.434260 2.829704 2.529602 1.475541 0.000000 6 C 1.456292 2.440529 2.883197 2.473655 1.348288 7 H 1.091064 2.136533 3.475139 3.963354 3.393624 8 H 2.131288 1.091214 2.190224 3.499012 3.920867 9 H 3.438656 3.919382 3.500548 2.189656 1.091153 10 H 2.184402 3.396837 3.970274 3.474516 2.135386 11 O 3.239935 3.293510 4.034309 4.578835 4.416353 12 S 2.954288 2.785004 3.039066 3.384743 3.427256 13 O 3.295585 3.370596 3.231591 2.915530 2.727127 14 C 4.214798 3.778344 2.486229 1.343185 2.442472 15 H 4.871318 4.659945 3.486471 2.136007 2.700023 16 H 4.917241 4.219854 2.771783 2.141228 3.453545 17 C 3.679483 2.443589 1.343530 2.488444 3.784335 18 H 4.603451 3.453224 2.139951 2.772607 4.223318 19 H 4.050778 2.706319 2.137832 3.488567 4.667248 6 7 8 9 10 6 C 0.000000 7 H 2.184889 0.000000 8 H 3.442953 2.491157 0.000000 9 H 2.131471 4.306892 5.010286 0.000000 10 H 1.088507 2.461892 4.307040 2.495013 0.000000 11 O 3.858552 3.330691 3.429806 5.172106 4.284231 12 S 3.275834 3.495409 3.233701 4.148442 3.931364 13 O 2.965473 4.017758 4.136423 3.139493 3.535879 14 C 3.676141 5.303142 4.659612 2.639921 4.573333 15 H 4.041382 5.932164 5.613297 2.437548 4.760756 16 H 4.602677 6.001601 4.928212 3.719820 5.561481 17 C 4.226089 4.576651 2.642259 4.661026 5.312437 18 H 4.925737 5.563079 3.722375 4.926464 6.008810 19 H 4.886078 4.769940 2.445114 5.615787 5.944911 11 12 13 14 15 11 O 0.000000 12 S 1.413668 0.000000 13 O 2.605431 1.414101 0.000000 14 C 5.661426 4.342388 3.661403 0.000000 15 H 6.311966 4.983562 4.044616 1.080572 0.000000 16 H 6.166343 4.833829 4.325936 1.080157 1.801540 17 C 4.745294 3.773866 4.127331 2.945224 4.025636 18 H 5.564192 4.452187 4.583715 2.703232 3.727170 19 H 4.858394 4.133908 4.785085 4.024486 5.104947 16 17 18 19 16 H 0.000000 17 C 2.704517 0.000000 18 H 2.086767 1.080178 0.000000 19 H 3.726535 1.079526 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221279 0.8390437 0.8052804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010456676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.857344334651E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.96D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396701 -0.000157137 0.000427463 2 6 -0.000793269 -0.000183663 0.000949461 3 6 -0.000604443 -0.000151126 0.000701477 4 6 -0.000799023 -0.000162291 0.000804503 5 6 -0.001365824 -0.000266761 0.001499894 6 6 -0.000736833 -0.000162421 0.000730057 7 1 -0.000012937 -0.000013251 0.000004216 8 1 -0.000082441 -0.000018380 0.000096912 9 1 -0.000171701 -0.000004682 0.000217261 10 1 -0.000062151 -0.000012919 0.000060730 11 8 0.000453062 0.000691823 0.000062816 12 16 0.002528348 0.000004005 -0.002535400 13 8 0.002016790 0.000521314 -0.002861868 14 6 -0.000073595 0.000056186 -0.000050135 15 1 -0.000011821 0.000009661 -0.000009633 16 1 0.000061430 -0.000000610 -0.000061058 17 6 0.000003020 -0.000130450 0.000011510 18 1 0.000030515 -0.000007389 -0.000027581 19 1 0.000017574 -0.000011908 -0.000020624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861868 RMS 0.000790162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005666637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.45701 # 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 0.503791 -0.366828 1.792777 2 6 0 -0.032966 0.808823 1.403787 3 6 0 -1.183415 0.882291 0.484795 4 6 0 -1.712885 -0.407166 -0.035904 5 6 0 -1.014820 -1.639292 0.377906 6 6 0 0.006957 -1.626908 1.257176 7 1 0 1.332610 -0.414282 2.500674 8 1 0 0.340277 1.757951 1.791747 9 1 0 -1.369119 -2.569197 -0.069699 10 1 0 0.505990 -2.540445 1.575539 11 8 0 2.761307 0.571622 -0.347077 12 16 0 1.484674 0.360427 -0.915215 13 8 0 0.826904 -0.751024 -1.489441 14 6 0 -2.784922 -0.479864 -0.841942 15 1 0 -3.172299 -1.411139 -1.229607 16 1 0 -3.346108 0.381131 -1.174365 17 6 0 -1.713091 2.073417 0.159556 18 1 0 -2.559142 2.191516 -0.501531 19 1 0 -1.342034 3.013541 0.538847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349657 0.000000 3 C 2.473415 1.474272 0.000000 4 C 2.873909 2.524573 1.488007 0.000000 5 C 2.434584 2.830148 2.529473 1.475354 0.000000 6 C 1.456541 2.440466 2.882644 2.473395 1.348072 7 H 1.091014 2.136338 3.474947 3.963498 3.393703 8 H 2.131062 1.091177 2.190101 3.499073 3.921287 9 H 3.439045 3.920138 3.500674 2.189450 1.091146 10 H 2.184447 3.396699 3.969753 3.474339 2.135243 11 O 3.249007 3.306017 4.043434 4.590561 4.435411 12 S 2.970565 2.807501 3.057952 3.403935 3.452319 13 O 3.320386 3.397539 3.256794 2.946446 2.769107 14 C 4.215466 3.778528 2.486065 1.343222 2.442451 15 H 4.872271 4.660302 3.486353 2.136066 2.700161 16 H 4.917835 4.219799 2.771500 2.141244 3.453486 17 C 3.679236 2.443386 1.343547 2.488272 3.784108 18 H 4.603317 3.453063 2.139984 2.772383 4.222965 19 H 4.050470 2.706024 2.137828 3.488425 4.667101 6 7 8 9 10 6 C 0.000000 7 H 2.184972 0.000000 8 H 3.442984 2.491165 0.000000 9 H 2.131218 4.306949 5.011110 0.000000 10 H 1.088549 2.461655 4.307020 2.494727 0.000000 11 O 3.872157 3.335097 3.441414 5.196354 4.297426 12 S 3.294303 3.505938 3.254284 4.176329 3.946737 13 O 2.997231 4.036106 4.159081 3.184955 3.563582 14 C 3.676492 5.303909 4.659506 2.639350 4.573872 15 H 4.042068 5.933206 5.613368 2.436789 4.761721 16 H 4.603006 6.002416 4.927767 3.719302 5.562036 17 C 4.225606 4.576656 2.641947 4.660980 5.311973 18 H 4.925269 5.563196 3.722060 4.926157 6.008387 19 H 4.885647 4.769954 2.444675 5.615872 5.944467 11 12 13 14 15 11 O 0.000000 12 S 1.413215 0.000000 13 O 2.606972 1.413407 0.000000 14 C 5.666672 4.352115 3.679412 0.000000 15 H 6.318060 4.992463 4.061637 1.080564 0.000000 16 H 6.166134 4.837773 4.335330 1.080161 1.801526 17 C 4.746821 3.783540 4.141043 2.944667 4.025071 18 H 5.563730 4.458303 4.593454 2.702430 3.726283 19 H 4.856464 4.140482 4.794810 4.023976 5.104419 16 17 18 19 16 H 0.000000 17 C 2.703687 0.000000 18 H 2.085549 1.080178 0.000000 19 H 3.725720 1.079527 1.799851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150085 0.8327636 0.8012823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296724989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000037 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) = -0.899598322337E-02 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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.77D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407858 -0.000155897 0.000425844 2 6 -0.000682546 -0.000164986 0.000801063 3 6 -0.000538035 -0.000134371 0.000613781 4 6 -0.000717321 -0.000142096 0.000712604 5 6 -0.001225685 -0.000229174 0.001327415 6 6 -0.000730782 -0.000155498 0.000724157 7 1 -0.000017606 -0.000013303 0.000009662 8 1 -0.000066300 -0.000015633 0.000077962 9 1 -0.000150731 -0.000002572 0.000189160 10 1 -0.000065358 -0.000013024 0.000064501 11 8 0.000411014 0.000615971 0.000062236 12 16 0.002347736 0.000034292 -0.002361899 13 8 0.001910516 0.000472351 -0.002625222 14 6 -0.000100644 0.000034951 0.000000419 15 1 -0.000014344 0.000006861 -0.000002879 16 1 0.000050407 -0.000002904 -0.000048499 17 6 -0.000035406 -0.000117303 0.000060021 18 1 0.000020452 -0.000006473 -0.000017059 19 1 0.000012492 -0.000011193 -0.000013267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625222 RMS 0.000727368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005442064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 5.76018 # 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 0.499502 -0.368234 1.797238 2 6 0 -0.039626 0.807100 1.411564 3 6 0 -1.188590 0.880743 0.490870 4 6 0 -1.719651 -0.408486 -0.028632 5 6 0 -1.026979 -1.641456 0.391081 6 6 0 -0.000605 -1.628554 1.264691 7 1 0 1.330484 -0.415950 2.502501 8 1 0 0.333011 1.756118 1.800275 9 1 0 -1.387827 -2.572374 -0.049099 10 1 0 0.497730 -2.542259 1.583795 11 8 0 2.764634 0.576259 -0.346471 12 16 0 1.493523 0.360658 -0.924209 13 8 0 0.841394 -0.747654 -1.509291 14 6 0 -2.786353 -0.479688 -0.841901 15 1 0 -3.174318 -1.410644 -1.229726 16 1 0 -3.342067 0.382370 -1.180711 17 6 0 -1.713727 2.072442 0.160362 18 1 0 -2.557614 2.191038 -0.503395 19 1 0 -1.340754 3.012624 0.537626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349375 0.000000 3 C 2.473094 1.474184 0.000000 4 C 2.874032 2.524737 1.487958 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456750 2.440390 2.882130 2.473130 1.347889 7 H 1.090965 2.136164 3.474738 3.963586 3.393758 8 H 2.130869 1.091142 2.189999 3.499119 3.921596 9 H 3.439361 3.920718 3.500754 2.189278 1.091136 10 H 2.184478 3.396560 3.969269 3.474146 2.135123 11 O 3.258586 3.317808 4.052386 4.602126 4.454052 12 S 2.987581 2.829433 3.076795 3.423176 3.477266 13 O 3.345742 3.424157 3.282249 2.977640 2.810892 14 C 4.215959 3.778681 2.485940 1.343253 2.442405 15 H 4.872995 4.660590 3.486262 2.136119 2.700251 16 H 4.918255 4.219763 2.771285 2.141254 3.453409 17 C 3.678946 2.443197 1.343560 2.488123 3.783900 18 H 4.603123 3.452914 2.140015 2.772202 4.222670 19 H 4.050107 2.705742 2.137817 3.488296 4.666947 6 7 8 9 10 6 C 0.000000 7 H 2.185036 0.000000 8 H 3.442987 2.491175 0.000000 9 H 2.131015 4.306977 5.011718 0.000000 10 H 1.088587 2.461441 4.306976 2.494509 0.000000 11 O 3.886334 3.340346 3.451576 5.219699 4.311605 12 S 3.313709 3.517392 3.273669 4.203650 3.963410 13 O 3.029839 4.055085 4.180975 3.229735 3.592477 14 C 3.676684 5.304473 4.659437 2.638890 4.574210 15 H 4.042531 5.933985 5.613435 2.436195 4.762393 16 H 4.603170 6.003007 4.927440 3.718885 5.562372 17 C 4.225127 4.576563 2.641688 4.660944 5.311513 18 H 4.924805 5.563192 3.721796 4.925940 6.007960 19 H 4.885198 4.769839 2.444295 5.615930 5.944007 11 12 13 14 15 11 O 0.000000 12 S 1.412795 0.000000 13 O 2.608400 1.412781 0.000000 14 C 5.672207 4.362373 3.698346 0.000000 15 H 6.324483 5.001960 4.079664 1.080558 0.000000 16 H 6.166470 4.842437 4.345833 1.080164 1.801511 17 C 4.748807 3.793804 4.155638 2.944219 4.024619 18 H 5.564033 4.465321 4.604454 2.701794 3.725587 19 H 4.855072 4.147652 4.805345 4.023568 5.103998 16 17 18 19 16 H 0.000000 17 C 2.703019 0.000000 18 H 2.084564 1.080177 0.000000 19 H 3.725074 1.079528 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080254 0.8264728 0.7971347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7582102189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.938252152298E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.57D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412766 -0.000152829 0.000422011 2 6 -0.000587167 -0.000147876 0.000675002 3 6 -0.000478205 -0.000119883 0.000536451 4 6 -0.000641992 -0.000124229 0.000629787 5 6 -0.001097844 -0.000196549 0.001170973 6 6 -0.000715874 -0.000147874 0.000710873 7 1 -0.000021233 -0.000013236 0.000014299 8 1 -0.000052777 -0.000013334 0.000061952 9 1 -0.000132176 -0.000001268 0.000163765 10 1 -0.000067066 -0.000012706 0.000066639 11 8 0.000371360 0.000547012 0.000061137 12 16 0.002183243 0.000058334 -0.002204880 13 8 0.001802566 0.000425441 -0.002398027 14 6 -0.000124214 0.000019436 0.000041393 15 1 -0.000016582 0.000004795 0.000002598 16 1 0.000040461 -0.000004301 -0.000037721 17 6 -0.000069311 -0.000104933 0.000099157 18 1 0.000011819 -0.000005657 -0.000008408 19 1 0.000007756 -0.000010344 -0.000007001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398027 RMS 0.000669708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005200690 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.06335 # 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 0.494778 -0.369726 1.802045 2 6 0 -0.045882 0.805395 1.418738 3 6 0 -1.193628 0.879261 0.496672 4 6 0 -1.726288 -0.409738 -0.021628 5 6 0 -1.038842 -1.643497 0.403785 6 6 0 -0.008683 -1.630253 1.272683 7 1 0 1.327642 -0.417718 2.504993 8 1 0 0.326697 1.754328 1.807621 9 1 0 -1.405691 -2.575253 -0.029575 10 1 0 0.488540 -2.544188 1.592977 11 8 0 2.767955 0.580767 -0.345811 12 16 0 1.502515 0.361008 -0.933394 13 8 0 0.856282 -0.744383 -1.529081 14 6 0 -2.788115 -0.479630 -0.841405 15 1 0 -3.176772 -1.410318 -1.229166 16 1 0 -3.338689 0.383370 -1.186164 17 6 0 -1.714762 2.071467 0.161647 18 1 0 -2.556872 2.190543 -0.504273 19 1 0 -1.339969 3.011663 0.537072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349128 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874113 2.524869 1.487911 0.000000 5 C 2.435080 2.830754 2.529208 1.475032 0.000000 6 C 1.456924 2.440307 2.881657 2.472866 1.347734 7 H 1.090917 2.136006 3.474523 3.963630 3.393796 8 H 2.130701 1.091108 2.189912 3.499154 3.921818 9 H 3.439618 3.921157 3.500796 2.189133 1.091123 10 H 2.184499 3.396421 3.968826 3.473945 2.135022 11 O 3.268647 3.328930 4.061160 4.613504 4.472242 12 S 3.005350 2.850884 3.095620 3.442461 3.502082 13 O 3.371566 3.450413 3.307873 3.008999 2.852345 14 C 4.216313 3.778806 2.485844 1.343278 2.442343 15 H 4.873536 4.660821 3.486193 2.136167 2.700305 16 H 4.918538 4.219739 2.771124 2.141261 3.453321 17 C 3.678640 2.443025 1.343568 2.487991 3.783709 18 H 4.602896 3.452778 2.140043 2.772052 4.222422 19 H 4.049722 2.705479 2.137800 3.488176 4.666793 6 7 8 9 10 6 C 0.000000 7 H 2.185084 0.000000 8 H 3.442967 2.491184 0.000000 9 H 2.130852 4.306983 5.012158 0.000000 10 H 1.088621 2.461248 4.306913 2.494344 0.000000 11 O 3.901007 3.346425 3.460384 5.242118 4.326659 12 S 3.334009 3.529801 3.291967 4.230388 3.981314 13 O 3.063138 4.074634 4.202094 3.273703 3.622400 14 C 3.676757 5.304872 4.659394 2.638523 4.574394 15 H 4.042822 5.934555 5.613497 2.435739 4.762842 16 H 4.603210 6.003417 4.927202 3.718553 5.562545 17 C 4.224670 4.576410 2.641469 4.660912 5.311074 18 H 4.924360 5.563106 3.721573 4.925786 6.007551 19 H 4.884755 4.769645 2.443965 5.615963 5.943557 11 12 13 14 15 11 O 0.000000 12 S 1.412405 0.000000 13 O 2.609722 1.412214 0.000000 14 C 5.678026 4.373173 3.718148 0.000000 15 H 6.331234 5.012066 4.098652 1.080552 0.000000 16 H 6.167355 4.847850 4.357431 1.080167 1.801495 17 C 4.751258 3.804689 4.171072 2.943857 4.024258 18 H 5.565094 4.473250 4.616670 2.701288 3.725043 19 H 4.854254 4.155473 4.816678 4.023239 5.103661 16 17 18 19 16 H 0.000000 17 C 2.702481 0.000000 18 H 2.083767 1.080175 0.000000 19 H 3.724560 1.079529 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011893 0.8201830 0.7928378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2873646040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.973626458472E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412077 -0.000147853 0.000415414 2 6 -0.000506440 -0.000132572 0.000570041 3 6 -0.000425316 -0.000107166 0.000469389 4 6 -0.000573537 -0.000108452 0.000555962 5 6 -0.000981631 -0.000168350 0.001030299 6 6 -0.000693180 -0.000139446 0.000690137 7 1 -0.000023908 -0.000013017 0.000018063 8 1 -0.000041777 -0.000011539 0.000048782 9 1 -0.000115805 -0.000000537 0.000141089 10 1 -0.000067397 -0.000012015 0.000067181 11 8 0.000333888 0.000484595 0.000059282 12 16 0.002033613 0.000077151 -0.002062612 13 8 0.001693174 0.000380060 -0.002180699 14 6 -0.000143427 0.000008599 0.000073255 15 1 -0.000018363 0.000003330 0.000006832 16 1 0.000031689 -0.000005007 -0.000028641 17 6 -0.000097744 -0.000093427 0.000129516 18 1 0.000004702 -0.000004931 -0.000001488 19 1 0.000003539 -0.000009424 -0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180699 RMS 0.000616715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004968849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 6.36652 # 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 0.489649 -0.371292 1.807191 2 6 0 -0.051785 0.803712 1.425381 3 6 0 -1.198541 0.877843 0.502222 4 6 0 -1.732793 -0.410924 -0.014890 5 6 0 -1.050394 -1.645419 0.416002 6 6 0 -0.017209 -1.631992 1.281091 7 1 0 1.324119 -0.419579 2.508136 8 1 0 0.321226 1.752583 1.813910 9 1 0 -1.422716 -2.577857 -0.011144 10 1 0 0.478539 -2.546207 1.602970 11 8 0 2.771261 0.585141 -0.345098 12 16 0 1.511660 0.361469 -0.942794 13 8 0 0.871510 -0.741238 -1.548715 14 6 0 -2.790205 -0.479662 -0.840485 15 1 0 -3.179654 -1.410119 -1.227986 16 1 0 -3.335972 0.384177 -1.190751 17 6 0 -1.716195 2.070495 0.163389 18 1 0 -2.556882 2.190033 -0.504238 19 1 0 -1.339697 3.010670 0.537163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472503 1.474031 0.000000 4 C 2.874160 2.524976 1.487867 0.000000 5 C 2.435270 2.830955 2.529077 1.474894 0.000000 6 C 1.457070 2.440219 2.881224 2.472610 1.347602 7 H 1.090869 2.135863 3.474307 3.963640 3.393821 8 H 2.130552 1.091077 2.189838 3.499180 3.921977 9 H 3.439827 3.921487 3.500808 2.189009 1.091108 10 H 2.184511 3.396283 3.968421 3.473744 2.134936 11 O 3.279156 3.339455 4.069761 4.624682 4.489958 12 S 3.023881 2.871966 3.114467 3.461801 3.526761 13 O 3.397762 3.476290 3.333598 3.040414 2.893332 14 C 4.216560 3.778907 2.485774 1.343299 2.442271 15 H 4.873935 4.661005 3.486143 2.136212 2.700335 16 H 4.918716 4.219720 2.771006 2.141265 3.453227 17 C 3.678336 2.442872 1.343575 2.487870 3.783533 18 H 4.602656 3.452655 2.140069 2.771924 4.222208 19 H 4.049339 2.705238 2.137779 3.488064 4.666641 6 7 8 9 10 6 C 0.000000 7 H 2.185120 0.000000 8 H 3.442932 2.491190 0.000000 9 H 2.130722 4.306975 5.012470 0.000000 10 H 1.088652 2.461073 4.306836 2.494221 0.000000 11 O 3.916087 3.353301 3.467983 5.263604 4.342451 12 S 3.355144 3.543180 3.309342 4.256544 4.000354 13 O 3.096945 4.094675 4.222464 3.316740 3.653144 14 C 3.676745 5.305142 4.659370 2.638230 4.574470 15 H 4.042987 5.934960 5.613553 2.435394 4.763128 16 H 4.603164 6.003685 4.927030 3.718288 5.562600 17 C 4.224242 4.576223 2.641283 4.660876 5.310668 18 H 4.923943 5.562971 3.721382 4.925673 6.007169 19 H 4.884333 4.769408 2.443672 5.615974 5.943132 11 12 13 14 15 11 O 0.000000 12 S 1.412043 0.000000 13 O 2.610945 1.411699 0.000000 14 C 5.684111 4.384520 3.738739 0.000000 15 H 6.338292 5.022777 4.118519 1.080546 0.000000 16 H 6.168777 4.854022 4.370080 1.080169 1.801477 17 C 4.754166 3.816210 4.187286 2.943563 4.023968 18 H 5.566877 4.482077 4.630028 2.700884 3.724615 19 H 4.854024 4.163986 4.828783 4.022972 5.103388 16 17 18 19 16 H 0.000000 17 C 2.702044 0.000000 18 H 2.083122 1.080172 0.000000 19 H 3.724147 1.079530 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945076 0.8139060 0.7883936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8178028624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.100600837412E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406563 -0.000141097 0.000405938 2 6 -0.000439392 -0.000119076 0.000484490 3 6 -0.000379397 -0.000095824 0.000412197 4 6 -0.000512174 -0.000094532 0.000490839 5 6 -0.000876385 -0.000144055 0.000904815 6 6 -0.000664008 -0.000130244 0.000662496 7 1 -0.000025743 -0.000012632 0.000020953 8 1 -0.000033131 -0.000010223 0.000038292 9 1 -0.000101399 -0.000000189 0.000121081 10 1 -0.000066506 -0.000011035 0.000066258 11 8 0.000298453 0.000428270 0.000056516 12 16 0.001897522 0.000091709 -0.001933364 13 8 0.001583226 0.000335915 -0.001974210 14 6 -0.000157808 0.000001478 0.000096782 15 1 -0.000019594 0.000002341 0.000009907 16 1 0.000024128 -0.000005206 -0.000021125 17 6 -0.000120259 -0.000082831 0.000151881 18 1 -0.000000899 -0.000004289 0.000003842 19 1 -0.000000072 -0.000008481 0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974210 RMS 0.000567993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004771375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 6.66970 # 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 0.484146 -0.372918 1.812660 2 6 0 -0.057399 0.802052 1.431581 3 6 0 -1.203351 0.876485 0.507555 4 6 0 -1.739168 -0.412044 -0.008407 5 6 0 -1.061632 -1.647227 0.427728 6 6 0 -0.026109 -1.633755 1.289840 7 1 0 1.319962 -0.421520 2.511904 8 1 0 0.316463 1.750882 1.819308 9 1 0 -1.438919 -2.580207 0.006200 10 1 0 0.467864 -2.548288 1.613633 11 8 0 2.774542 0.589377 -0.344338 12 16 0 1.520970 0.362033 -0.952435 13 8 0 0.887016 -0.738249 -1.568106 14 6 0 -2.792609 -0.479756 -0.839177 15 1 0 -3.182937 -1.410012 -1.226261 16 1 0 -3.333897 0.384829 -1.194517 17 6 0 -1.718011 2.069535 0.165556 18 1 0 -2.557587 2.189516 -0.503384 19 1 0 -1.339937 3.009657 0.537871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874185 2.525063 1.487825 0.000000 5 C 2.435432 2.831108 2.528948 1.474769 0.000000 6 C 1.457193 2.440128 2.880829 2.472365 1.347489 7 H 1.090822 2.135731 3.474096 3.963626 3.393838 8 H 2.130419 1.091046 2.189772 3.499201 3.922089 9 H 3.440000 3.921733 3.500795 2.188902 1.091093 10 H 2.184517 3.396149 3.968053 3.473548 2.134863 11 O 3.290071 3.349479 4.078209 4.635652 4.507184 12 S 3.043175 2.892819 3.133394 3.481219 3.551311 13 O 3.424230 3.501795 3.359371 3.071793 2.933738 14 C 4.216726 3.778988 2.485723 1.343318 2.442195 15 H 4.874228 4.661152 3.486108 2.136253 2.700349 16 H 4.918816 4.219705 2.770920 2.141267 3.453131 17 C 3.678046 2.442737 1.343579 2.487759 3.783369 18 H 4.602419 3.452547 2.140094 2.771809 4.222019 19 H 4.048973 2.705022 2.137755 3.487957 4.666493 6 7 8 9 10 6 C 0.000000 7 H 2.185146 0.000000 8 H 3.442885 2.491190 0.000000 9 H 2.130618 4.306960 5.012689 0.000000 10 H 1.088679 2.460916 4.306749 2.494129 0.000000 11 O 3.931475 3.360927 3.474566 5.284164 4.358825 12 S 3.377043 3.557528 3.326003 4.282137 4.020411 13 O 3.131067 4.115123 4.242154 3.358753 3.684480 14 C 3.676676 5.305316 4.659358 2.637997 4.574471 15 H 4.043066 5.935241 5.613603 2.435141 4.763298 16 H 4.603061 6.003845 4.926903 3.718077 5.562577 17 C 4.223849 4.576023 2.641122 4.660835 5.310298 18 H 4.923558 5.562810 3.721218 4.925581 6.006821 19 H 4.883941 4.769156 2.443412 5.615964 5.942741 11 12 13 14 15 11 O 0.000000 12 S 1.411705 0.000000 13 O 2.612078 1.411229 0.000000 14 C 5.690438 4.396408 3.760027 0.000000 15 H 6.345620 5.034070 4.139160 1.080539 0.000000 16 H 6.170711 4.860952 4.383718 1.080170 1.801458 17 C 4.757509 3.828376 4.204212 2.943320 4.023730 18 H 5.569321 4.491766 4.644430 2.700557 3.724274 19 H 4.854378 4.173214 4.841618 4.022751 5.103164 16 17 18 19 16 H 0.000000 17 C 2.701688 0.000000 18 H 2.082599 1.080168 0.000000 19 H 3.723811 1.079532 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3879840 0.8076524 0.7838055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3500957219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.103565627584E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397084 -0.000132834 0.000393845 2 6 -0.000384830 -0.000107224 0.000416371 3 6 -0.000340163 -0.000085551 0.000364178 4 6 -0.000457783 -0.000082226 0.000433913 5 6 -0.000781436 -0.000123158 0.000793715 6 6 -0.000629759 -0.000120422 0.000628927 7 1 -0.000026853 -0.000012093 0.000023027 8 1 -0.000026599 -0.000009294 0.000030257 9 1 -0.000088748 -0.000000076 0.000103602 10 1 -0.000064560 -0.000009873 0.000064070 11 8 0.000264927 0.000377560 0.000052764 12 16 0.001773689 0.000102771 -0.001815497 13 8 0.001473990 0.000292960 -0.001779802 14 6 -0.000167302 -0.000002771 0.000112979 15 1 -0.000020255 0.000001713 0.000011962 16 1 0.000017766 -0.000005059 -0.000015022 17 6 -0.000136889 -0.000073150 0.000167226 18 1 -0.000005078 -0.000003716 0.000007761 19 1 -0.000003034 -0.000007559 0.000005724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815497 RMS 0.000523225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.97289 # 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 0.478299 -0.374589 1.818437 2 6 0 -0.062801 0.800419 1.437444 3 6 0 -1.208087 0.875186 0.512717 4 6 0 -1.745423 -0.413101 -0.002158 5 6 0 -1.072553 -1.648925 0.438967 6 6 0 -0.035303 -1.635525 1.298850 7 1 0 1.315220 -0.423526 2.516261 8 1 0 0.312247 1.749220 1.824010 9 1 0 -1.454327 -2.582325 0.022482 10 1 0 0.456659 -2.550401 1.624809 11 8 0 2.777788 0.593471 -0.343536 12 16 0 1.530457 0.362693 -0.962344 13 8 0 0.902744 -0.735448 -1.587173 14 6 0 -2.795303 -0.479891 -0.837525 15 1 0 -3.186577 -1.409963 -1.224076 16 1 0 -3.332430 0.385364 -1.197521 17 6 0 -1.720188 2.068591 0.168113 18 1 0 -2.558907 2.189000 -0.501816 19 1 0 -1.340673 3.008636 0.539158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874194 2.525134 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880468 2.472135 1.347392 7 H 1.090775 2.135610 3.473892 3.963595 3.393849 8 H 2.130298 1.091016 2.189712 3.499218 3.922168 9 H 3.440144 3.921915 3.500764 2.188807 1.091076 10 H 2.184518 3.396018 3.967717 3.473362 2.134800 11 O 3.301351 3.359116 4.086531 4.646415 4.523912 12 S 3.063228 2.913599 3.152472 3.500744 3.575743 13 O 3.450877 3.526963 3.385157 3.103058 2.973462 14 C 4.216834 3.779053 2.485687 1.343334 2.442118 15 H 4.874443 4.661272 3.486083 2.136291 2.700354 16 H 4.918860 4.219690 2.770861 2.141268 3.453038 17 C 3.677777 2.442621 1.343583 2.487654 3.783215 18 H 4.602193 3.452453 2.140117 2.771704 4.221846 19 H 4.048633 2.704829 2.137730 3.487855 4.666348 6 7 8 9 10 6 C 0.000000 7 H 2.185164 0.000000 8 H 3.442830 2.491184 0.000000 9 H 2.130534 4.306941 5.012840 0.000000 10 H 1.088704 2.460774 4.306655 2.494061 0.000000 11 O 3.947066 3.369247 3.480360 5.303815 4.375609 12 S 3.399629 3.572837 3.342194 4.307198 4.041352 13 O 3.165311 4.135892 4.261270 3.399666 3.716164 14 C 3.676573 5.305418 4.659352 2.637813 4.574424 15 H 4.043088 5.935432 5.613646 2.434960 4.763393 16 H 4.602923 6.003926 4.926806 3.717911 5.562505 17 C 4.223491 4.575823 2.640981 4.660784 5.309964 18 H 4.923206 5.562638 3.721074 4.925497 6.006504 19 H 4.883580 4.768904 2.443178 5.615935 5.942385 11 12 13 14 15 11 O 0.000000 12 S 1.411389 0.000000 13 O 2.613131 1.410797 0.000000 14 C 5.696971 4.408823 3.781908 0.000000 15 H 6.353168 5.045911 4.160451 1.080533 0.000000 16 H 6.173116 4.868623 4.398266 1.080171 1.801438 17 C 4.761255 3.841186 4.221780 2.943117 4.023533 18 H 5.572350 4.502264 4.659766 2.700289 3.723998 19 H 4.855295 4.183169 4.855138 4.022565 5.102977 16 17 18 19 16 H 0.000000 17 C 2.701394 0.000000 18 H 2.082172 1.080163 0.000000 19 H 3.723534 1.079533 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816176 0.8014316 0.7790786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8846876747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106280511671E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384533 -0.000123472 0.000379675 2 6 -0.000341401 -0.000096742 0.000363516 3 6 -0.000307094 -0.000076121 0.000324454 4 6 -0.000409963 -0.000071313 0.000384526 5 6 -0.000696030 -0.000105162 0.000695866 6 6 -0.000591863 -0.000110191 0.000590804 7 1 -0.000027365 -0.000011422 0.000024382 8 1 -0.000021884 -0.000008625 0.000024394 9 1 -0.000077656 -0.000000100 0.000088456 10 1 -0.000061746 -0.000008636 0.000060867 11 8 0.000233176 0.000331991 0.000048031 12 16 0.001660876 0.000110872 -0.001707576 13 8 0.001366936 0.000251348 -0.001598672 14 6 -0.000172208 -0.000004865 0.000123000 15 1 -0.000020365 0.000001341 0.000013129 16 1 0.000012525 -0.000004679 -0.000010141 17 6 -0.000148044 -0.000064342 0.000176587 18 1 -0.000007983 -0.000003202 0.000010448 19 1 -0.000005377 -0.000006680 0.000008253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707576 RMS 0.000482159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.27608 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472140 -0.376288 1.824502 2 6 0 -0.068075 0.798813 1.443083 3 6 0 -1.212783 0.873944 0.517760 4 6 0 -1.751572 -0.414094 0.003882 5 6 0 -1.083157 -1.650517 0.449730 6 6 0 -0.044709 -1.637282 1.308037 7 1 0 1.309943 -0.425580 2.521170 8 1 0 0.308400 1.747592 1.828229 9 1 0 -1.468968 -2.584232 0.037739 10 1 0 0.445075 -2.552516 1.636336 11 8 0 2.780989 0.597422 -0.342700 12 16 0 1.540132 0.363441 -0.972546 13 8 0 0.918637 -0.732868 -1.605852 14 6 0 -2.798256 -0.480044 -0.835575 15 1 0 -3.190516 -1.409942 -1.221523 16 1 0 -3.331528 0.385816 -1.199826 17 6 0 -1.722694 2.067671 0.171021 18 1 0 -2.560751 2.188495 -0.499652 19 1 0 -1.341877 3.007619 0.540982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471765 1.473846 0.000000 4 C 2.874193 2.525194 1.487752 0.000000 5 C 2.435694 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439948 2.880137 2.471920 1.347308 7 H 1.090729 2.135497 3.473696 3.963553 3.393856 8 H 2.130186 1.090987 2.189655 3.499231 3.922223 9 H 3.440267 3.922051 3.500719 2.188723 1.091060 10 H 2.184515 3.395892 3.967409 3.473185 2.134744 11 O 3.312954 3.368493 4.094761 4.656973 4.540132 12 S 3.084038 2.934475 3.171777 3.520411 3.600075 13 O 3.477620 3.551852 3.410942 3.134147 3.012421 14 C 4.216902 3.779106 2.485664 1.343348 2.442044 15 H 4.874603 4.661369 3.486068 2.136326 2.700356 16 H 4.918867 4.219675 2.770821 2.141268 3.452949 17 C 3.677531 2.442520 1.343585 2.487555 3.783068 18 H 4.601982 3.452371 2.140138 2.771604 4.221685 19 H 4.048322 2.704659 2.137703 3.487757 4.666207 6 7 8 9 10 6 C 0.000000 7 H 2.185177 0.000000 8 H 3.442769 2.491171 0.000000 9 H 2.130466 4.306919 5.012942 0.000000 10 H 1.088725 2.460647 4.306557 2.494009 0.000000 11 O 3.962753 3.378204 3.485617 5.322574 4.392629 12 S 3.422817 3.589094 3.358182 4.331759 4.063031 13 O 3.199492 4.156905 4.279952 3.439419 3.747954 14 C 3.676451 5.305469 4.659349 2.637667 4.574351 15 H 4.043075 5.935559 5.613682 2.434835 4.763440 16 H 4.602768 6.003951 4.926726 3.717778 5.562404 17 C 4.223164 4.575630 2.640858 4.660723 5.309661 18 H 4.922884 5.562467 3.720948 4.925414 6.006216 19 H 4.883250 4.768664 2.442967 5.615888 5.942062 11 12 13 14 15 11 O 0.000000 12 S 1.411091 0.000000 13 O 2.614111 1.410399 0.000000 14 C 5.703668 4.421746 3.804280 0.000000 15 H 6.360874 5.058252 4.182258 1.080525 0.000000 16 H 6.175946 4.877010 4.413640 1.080171 1.801417 17 C 4.765365 3.854631 4.239920 2.942944 4.023366 18 H 5.575870 4.513502 4.675915 2.700066 3.723769 19 H 4.856744 4.193855 4.869298 4.022405 5.102817 16 17 18 19 16 H 0.000000 17 C 2.701149 0.000000 18 H 2.081825 1.080158 0.000000 19 H 3.723302 1.079535 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754039 0.7952510 0.7742198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4218985290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.108767148578E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369807 -0.000113436 0.000364154 2 6 -0.000307627 -0.000087325 0.000323632 3 6 -0.000279499 -0.000067400 0.000292018 4 6 -0.000368138 -0.000061566 0.000341924 5 6 -0.000619374 -0.000089624 0.000609969 6 6 -0.000551672 -0.000099810 0.000549619 7 1 -0.000027410 -0.000010650 0.000025157 8 1 -0.000018691 -0.000008085 0.000020413 9 1 -0.000067907 -0.000000186 0.000075404 10 1 -0.000058260 -0.000007425 0.000056930 11 8 0.000203116 0.000291133 0.000042412 12 16 0.001557954 0.000116355 -0.001608373 13 8 0.001263443 0.000211334 -0.001431817 14 6 -0.000173053 -0.000005384 0.000128018 15 1 -0.000019993 0.000001146 0.000013577 16 1 0.000008287 -0.000004163 -0.000006293 17 6 -0.000154403 -0.000056323 0.000181041 18 1 -0.000009817 -0.000002736 0.000012096 19 1 -0.000007149 -0.000005856 0.000010117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608373 RMS 0.000444589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596174 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 7.57927 # 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 0.465694 -0.377997 1.830842 2 6 0 -0.073311 0.797240 1.448616 3 6 0 -1.217475 0.872760 0.522738 4 6 0 -1.757627 -0.415022 0.009740 5 6 0 -1.093444 -1.652002 0.460026 6 6 0 -0.054250 -1.639010 1.317319 7 1 0 1.304175 -0.427663 2.526596 8 1 0 0.304741 1.745994 1.832192 9 1 0 -1.482866 -2.585942 0.052005 10 1 0 0.433262 -2.554605 1.648048 11 8 0 2.784130 0.601228 -0.341842 12 16 0 1.550005 0.364264 -0.983065 13 8 0 0.934649 -0.730543 -1.624093 14 6 0 -2.801435 -0.480196 -0.833372 15 1 0 -3.194689 -1.409925 -1.218694 16 1 0 -3.331145 0.386211 -1.201496 17 6 0 -1.725496 2.066784 0.174243 18 1 0 -2.563020 2.188016 -0.497013 19 1 0 -1.343518 3.006616 0.543302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473793 0.000000 4 C 2.874185 2.525245 1.487721 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879833 2.471721 1.347236 7 H 1.090684 2.135391 3.473509 3.963503 3.393861 8 H 2.130081 1.090957 2.189600 3.499240 3.922262 9 H 3.440373 3.922153 3.500663 2.188647 1.091043 10 H 2.184511 3.395770 3.967126 3.473020 2.134694 11 O 3.324844 3.377741 4.102935 4.667327 4.555834 12 S 3.105601 2.955621 3.191388 3.540251 3.624316 13 O 3.504394 3.576541 3.436728 3.165015 3.050541 14 C 4.216944 3.779150 2.485650 1.343361 2.441975 15 H 4.874726 4.661451 3.486060 2.136359 2.700358 16 H 4.918849 4.219659 2.770797 2.141267 3.452865 17 C 3.677307 2.442433 1.343587 2.487459 3.782926 18 H 4.601786 3.452300 2.140159 2.771508 4.221530 19 H 4.048038 2.704508 2.137675 3.487661 4.666069 6 7 8 9 10 6 C 0.000000 7 H 2.185185 0.000000 8 H 3.442705 2.491154 0.000000 9 H 2.130409 4.306898 5.013010 0.000000 10 H 1.088744 2.460533 4.306458 2.493969 0.000000 11 O 3.978427 3.387746 3.490599 5.340452 4.409708 12 S 3.446521 3.606287 3.374246 4.355846 4.085299 13 O 3.233440 4.178098 4.298363 3.477958 3.779615 14 C 3.676323 5.305486 4.659344 2.637552 4.574263 15 H 4.043044 5.935640 5.613710 2.434755 4.763458 16 H 4.602607 6.003937 4.926656 3.717673 5.562289 17 C 4.222865 4.575449 2.640750 4.660651 5.309385 18 H 4.922586 5.562300 3.720837 4.925325 6.005950 19 H 4.882946 4.768438 2.442778 5.615826 5.941767 11 12 13 14 15 11 O 0.000000 12 S 1.410810 0.000000 13 O 2.615026 1.410029 0.000000 14 C 5.710484 4.435150 3.827041 0.000000 15 H 6.368665 5.071034 4.204443 1.080517 0.000000 16 H 6.179145 4.886085 4.429756 1.080171 1.801394 17 C 4.769793 3.868700 4.258571 2.942795 4.023221 18 H 5.579784 4.525405 4.692759 2.699877 3.723575 19 H 4.858689 4.205270 4.884057 4.022265 5.102676 16 17 18 19 16 H 0.000000 17 C 2.700943 0.000000 18 H 2.081541 1.080152 0.000000 19 H 3.723105 1.079536 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693343 0.7891163 0.7692378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9619427070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.111045775188E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353771 -0.000103132 0.000348095 2 6 -0.000282007 -0.000078679 0.000294483 3 6 -0.000256602 -0.000059283 0.000265812 4 6 -0.000331580 -0.000052795 0.000305262 5 6 -0.000550575 -0.000076133 0.000534627 6 6 -0.000510432 -0.000089513 0.000506884 7 1 -0.000027111 -0.000009812 0.000025500 8 1 -0.000016715 -0.000007561 0.000017993 9 1 -0.000059324 -0.000000306 0.000064171 10 1 -0.000054291 -0.000006315 0.000052521 11 8 0.000174613 0.000254582 0.000036032 12 16 0.001463923 0.000119381 -0.001516891 13 8 0.001164758 0.000173269 -0.001279844 14 6 -0.000170551 -0.000004799 0.000129201 15 1 -0.000019229 0.000001062 0.000013466 16 1 0.000004912 -0.000003569 -0.000003292 17 6 -0.000156796 -0.000048998 0.000181643 18 1 -0.000010782 -0.000002308 0.000012897 19 1 -0.000008437 -0.000005091 0.000011442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516891 RMS 0.000410339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004747206 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 7.88247 # 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 0.458984 -0.379697 1.837446 2 6 0 -0.078596 0.795704 1.454163 3 6 0 -1.222198 0.871636 0.527705 4 6 0 -1.763600 -0.415880 0.015443 5 6 0 -1.103406 -1.653382 0.469863 6 6 0 -0.063846 -1.640689 1.326617 7 1 0 1.297952 -0.429752 2.532514 8 1 0 0.301089 1.744424 1.836122 9 1 0 -1.496032 -2.587469 0.065309 10 1 0 0.421365 -2.556641 1.659787 11 8 0 2.787197 0.604886 -0.340971 12 16 0 1.560081 0.365150 -0.993922 13 8 0 0.950736 -0.728508 -1.641860 14 6 0 -2.804804 -0.480331 -0.830957 15 1 0 -3.199026 -1.409890 -1.215677 16 1 0 -3.331236 0.386575 -1.202588 17 6 0 -1.728558 2.065938 0.177742 18 1 0 -2.565612 2.187572 -0.494016 19 1 0 -1.345563 3.005640 0.546081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.471362 1.473743 0.000000 4 C 2.874176 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528472 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471537 1.347172 7 H 1.090638 2.135291 3.473331 3.963451 3.393865 8 H 2.129982 1.090927 2.189547 3.499246 3.922289 9 H 3.440466 3.922231 3.500600 2.188578 1.091026 10 H 2.184505 3.395653 3.966862 3.472866 2.134648 11 O 3.336987 3.386988 4.111083 4.677472 4.570998 12 S 3.127916 2.977206 3.211379 3.560292 3.648466 13 O 3.531155 3.601125 3.462530 3.195623 3.087761 14 C 4.216968 3.779186 2.485643 1.343374 2.441912 15 H 4.874822 4.661520 3.486056 2.136389 2.700362 16 H 4.918816 4.219642 2.770783 2.141265 3.452788 17 C 3.677103 2.442359 1.343589 2.487366 3.782788 18 H 4.601605 3.452238 2.140178 2.771414 4.221378 19 H 4.047780 2.704374 2.137646 3.487569 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.185189 0.000000 8 H 3.442639 2.491133 0.000000 9 H 2.130363 4.306876 5.013054 0.000000 10 H 1.088761 2.460429 4.306358 2.493937 0.000000 11 O 3.993983 3.397830 3.495571 5.357447 4.426675 12 S 3.470653 3.624408 3.390665 4.379469 4.108006 13 O 3.267002 4.199430 4.316687 3.515229 3.810928 14 C 3.676194 5.305479 4.659336 2.637462 4.574170 15 H 4.043003 5.935690 5.613730 2.434709 4.763461 16 H 4.602447 6.003895 4.926590 3.717590 5.562169 17 C 4.222589 4.575279 2.640655 4.660569 5.309130 18 H 4.922309 5.562140 3.720739 4.925227 6.005702 19 H 4.882664 4.768229 2.442608 5.615750 5.941494 11 12 13 14 15 11 O 0.000000 12 S 1.410544 0.000000 13 O 2.615882 1.409685 0.000000 14 C 5.717365 4.449001 3.850095 0.000000 15 H 6.376464 5.084195 4.226871 1.080509 0.000000 16 H 6.182659 4.895813 4.446533 1.080170 1.801371 17 C 4.774493 3.883378 4.277674 2.942663 4.023092 18 H 5.583985 4.537893 4.710178 2.699713 3.723404 19 H 4.861090 4.217412 4.899382 4.022140 5.102550 16 17 18 19 16 H 0.000000 17 C 2.700768 0.000000 18 H 2.081308 1.080146 0.000000 19 H 3.722935 1.079536 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3633974 0.7830318 0.7641440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5049707176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113135497617E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337208 -0.000092885 0.000332262 2 6 -0.000263077 -0.000070578 0.000273964 3 6 -0.000237597 -0.000051697 0.000244779 4 6 -0.000299540 -0.000044832 0.000273707 5 6 -0.000488734 -0.000064357 0.000468451 6 6 -0.000469226 -0.000079502 0.000463968 7 1 -0.000026590 -0.000008939 0.000025555 8 1 -0.000015675 -0.000006978 0.000016820 9 1 -0.000051733 -0.000000444 0.000054483 10 1 -0.000050022 -0.000005356 0.000047877 11 8 0.000147527 0.000221965 0.000029041 12 16 0.001377887 0.000120018 -0.001432318 13 8 0.001071892 0.000137511 -0.001142941 14 6 -0.000165470 -0.000003469 0.000127606 15 1 -0.000018171 0.000001042 0.000012947 16 1 0.000002242 -0.000002934 -0.000000962 17 6 -0.000156093 -0.000042270 0.000179378 18 1 -0.000011075 -0.000001910 0.000013038 19 1 -0.000009336 -0.000004384 0.000012346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432318 RMS 0.000379242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005036178 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 8.18566 # 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 0.452027 -0.381370 1.844312 2 6 0 -0.084013 0.794214 1.459839 3 6 0 -1.226985 0.870578 0.532713 4 6 0 -1.769495 -0.416666 0.021013 5 6 0 -1.113029 -1.654651 0.479242 6 6 0 -0.073423 -1.642301 1.335858 7 1 0 1.291299 -0.431828 2.538912 8 1 0 0.297269 1.742885 1.840236 9 1 0 -1.508460 -2.588819 0.077664 10 1 0 0.409521 -2.558599 1.671409 11 8 0 2.790170 0.608394 -0.340100 12 16 0 1.570360 0.366082 -1.005131 13 8 0 0.966859 -0.726794 -1.659131 14 6 0 -2.808325 -0.480433 -0.828368 15 1 0 -3.203455 -1.409818 -1.212551 16 1 0 -3.331759 0.386929 -1.203149 17 6 0 -1.731847 2.065144 0.181485 18 1 0 -2.568431 2.187178 -0.490775 19 1 0 -1.347983 3.004702 0.549285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473696 0.000000 4 C 2.874165 2.525332 1.487667 0.000000 5 C 2.435993 2.831499 2.528365 1.474289 0.000000 6 C 1.457591 2.439690 2.879289 2.471367 1.347117 7 H 1.090593 2.135196 3.473162 3.963396 3.393867 8 H 2.129888 1.090896 2.189494 3.499249 3.922308 9 H 3.440550 3.922291 3.500533 2.188515 1.091009 10 H 2.184498 3.395540 3.966615 3.472722 2.134606 11 O 3.349358 3.396357 4.119233 4.687398 4.585592 12 S 3.150981 2.999388 3.231814 3.580545 3.672506 13 O 3.557876 3.625710 3.488371 3.225941 3.124019 14 C 4.216981 3.779219 2.485641 1.343385 2.441856 15 H 4.874902 4.661582 3.486056 2.136416 2.700368 16 H 4.918774 4.219626 2.770778 2.141263 3.452717 17 C 3.676918 2.442296 1.343590 2.487277 3.782654 18 H 4.601438 3.452185 2.140196 2.771322 4.221229 19 H 4.047544 2.704254 2.137616 3.487478 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.185189 0.000000 8 H 3.442571 2.491109 0.000000 9 H 2.130323 4.306855 5.013080 0.000000 10 H 1.088775 2.460335 4.306259 2.493910 0.000000 11 O 4.009318 3.408429 3.500785 5.373539 4.443366 12 S 3.495119 3.643457 3.407707 4.402615 4.131002 13 O 3.300045 4.220881 4.335117 3.551169 3.841697 14 C 3.676071 5.305456 4.659324 2.637392 4.574078 15 H 4.042961 5.935719 5.613743 2.434689 4.763457 16 H 4.602291 6.003837 4.926525 3.717524 5.562050 17 C 4.222333 4.575122 2.640571 4.660478 5.308891 18 H 4.922048 5.561989 3.720651 4.925120 6.005467 19 H 4.882401 4.768036 2.442456 5.615663 5.941238 11 12 13 14 15 11 O 0.000000 12 S 1.410290 0.000000 13 O 2.616684 1.409364 0.000000 14 C 5.724256 4.463264 3.873355 0.000000 15 H 6.384191 5.097662 4.249409 1.080500 0.000000 16 H 6.186431 4.906162 4.463902 1.080168 1.801347 17 C 4.779415 3.898646 4.297185 2.942545 4.022975 18 H 5.588369 4.550884 4.728061 2.699568 3.723250 19 H 4.863909 4.230279 4.915248 4.022027 5.102434 16 17 18 19 16 H 0.000000 17 C 2.700617 0.000000 18 H 2.081115 1.080139 0.000000 19 H 3.722786 1.079537 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575797 0.7770010 0.7589519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0511132338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115054449518E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320794 -0.000082933 0.000317286 2 6 -0.000249461 -0.000062870 0.000260169 3 6 -0.000221738 -0.000044592 0.000227935 4 6 -0.000271283 -0.000037538 0.000246468 5 6 -0.000432985 -0.000054008 0.000410128 6 6 -0.000428949 -0.000069929 0.000422036 7 1 -0.000025948 -0.000008061 0.000025449 8 1 -0.000015329 -0.000006303 0.000016601 9 1 -0.000044977 -0.000000590 0.000046087 10 1 -0.000045617 -0.000004566 0.000043204 11 8 0.000121744 0.000192941 0.000021620 12 16 0.001299059 0.000118347 -0.001353991 13 8 0.000985552 0.000104336 -0.001020898 14 6 -0.000158565 -0.000001670 0.000124157 15 1 -0.000016914 0.000001053 0.000012154 16 1 0.000000132 -0.000002279 0.000000849 17 6 -0.000153122 -0.000036065 0.000175116 18 1 -0.000010865 -0.000001538 0.000012696 19 1 -0.000009938 -0.000003734 0.000012933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353991 RMS 0.000351129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005476962 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.48886 # 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 0.444832 -0.382996 1.851445 2 6 0 -0.089640 0.792779 1.465751 3 6 0 -1.231861 0.869592 0.537808 4 6 0 -1.775313 -0.417372 0.026469 5 6 0 -1.122288 -1.655807 0.488153 6 6 0 -0.082912 -1.643830 1.344975 7 1 0 1.284230 -0.433869 2.545793 8 1 0 0.293121 1.741382 1.844737 9 1 0 -1.520128 -2.589999 0.089066 10 1 0 0.397857 -2.560459 1.682781 11 8 0 2.793027 0.611750 -0.339238 12 16 0 1.580840 0.367039 -1.016701 13 8 0 0.982984 -0.725429 -1.675900 14 6 0 -2.811965 -0.480490 -0.825634 15 1 0 -3.207910 -1.409694 -1.209388 16 1 0 -3.332681 0.387292 -1.203214 17 6 0 -1.735331 2.064411 0.185440 18 1 0 -2.571385 2.186844 -0.487394 19 1 0 -1.350751 3.003815 0.552888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874155 2.525370 1.487644 0.000000 5 C 2.436079 2.831543 2.528263 1.474217 0.000000 6 C 1.457644 2.439610 2.879044 2.471211 1.347068 7 H 1.090549 2.135105 3.473000 3.963341 3.393869 8 H 2.129799 1.090864 2.189441 3.499248 3.922321 9 H 3.440626 3.922340 3.500463 2.188458 1.090991 10 H 2.184490 3.395432 3.966383 3.472587 2.134567 11 O 3.361938 3.405954 4.127397 4.697080 4.599574 12 S 3.174796 3.022305 3.252744 3.601009 3.696402 13 O 3.584554 3.650404 3.514275 3.255942 3.159255 14 C 4.216988 3.779248 2.485644 1.343395 2.441806 15 H 4.874970 4.661638 3.486059 2.136440 2.700377 16 H 4.918729 4.219611 2.770779 2.141261 3.452653 17 C 3.676749 2.442241 1.343591 2.487190 3.782523 18 H 4.601284 3.452137 2.140214 2.771232 4.221083 19 H 4.047327 2.704145 2.137585 3.487390 4.665669 6 7 8 9 10 6 C 0.000000 7 H 2.185188 0.000000 8 H 3.442503 2.491083 0.000000 9 H 2.130290 4.306835 5.013095 0.000000 10 H 1.088788 2.460250 4.306163 2.493886 0.000000 11 O 4.024331 3.419531 3.506472 5.388687 4.459631 12 S 3.519827 3.663441 3.425620 4.425245 4.154142 13 O 3.332459 4.242458 4.353844 3.585706 3.871749 14 C 3.675954 5.305423 4.659309 2.637338 4.573990 15 H 4.042920 5.935734 5.613749 2.434689 4.763450 16 H 4.602143 6.003768 4.926460 3.717472 5.561935 17 C 4.222092 4.574977 2.640498 4.660379 5.308667 18 H 4.921802 5.561846 3.720573 4.925005 6.005243 19 H 4.882154 4.767858 2.442319 5.615566 5.940996 11 12 13 14 15 11 O 0.000000 12 S 1.410049 0.000000 13 O 2.617436 1.409064 0.000000 14 C 5.731100 4.477895 3.896740 0.000000 15 H 6.391763 5.111363 4.271937 1.080490 0.000000 16 H 6.190407 4.917101 4.481801 1.080165 1.801323 17 C 4.784509 3.914486 4.317062 2.942437 4.022865 18 H 5.592833 4.564300 4.746306 2.699436 3.723107 19 H 4.867110 4.243869 4.931641 4.021922 5.102325 16 17 18 19 16 H 0.000000 17 C 2.700485 0.000000 18 H 2.080951 1.080131 0.000000 19 H 3.722652 1.079537 1.799883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518665 0.7710270 0.7536780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6005284104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.116819828664E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.46D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305039 -0.000073446 0.000303604 2 6 -0.000239936 -0.000055480 0.000251434 3 6 -0.000208349 -0.000037938 0.000214407 4 6 -0.000246162 -0.000030822 0.000222828 5 6 -0.000382546 -0.000044854 0.000358510 6 6 -0.000390289 -0.000060884 0.000381972 7 1 -0.000025274 -0.000007198 0.000025281 8 1 -0.000015482 -0.000005534 0.000017072 9 1 -0.000038922 -0.000000736 0.000038766 10 1 -0.000041217 -0.000003941 0.000038654 11 8 0.000097185 0.000167200 0.000013952 12 16 0.001226684 0.000114443 -0.001281330 13 8 0.000906177 0.000073971 -0.000913138 14 6 -0.000150513 0.000000402 0.000119606 15 1 -0.000015541 0.000001084 0.000011202 16 1 -0.000001554 -0.000001625 0.000002274 17 6 -0.000148598 -0.000030317 0.000169586 18 1 -0.000010303 -0.000001192 0.000012030 19 1 -0.000010321 -0.000003135 0.000013290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281330 RMS 0.000325813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006072649 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 8.79205 # 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 0.437407 -0.384557 1.858855 2 6 0 -0.095543 0.791412 1.471995 3 6 0 -1.236846 0.868687 0.543027 4 6 0 -1.781047 -0.417991 0.031820 5 6 0 -1.131150 -1.656842 0.496581 6 6 0 -0.092246 -1.645259 1.353913 7 1 0 1.276747 -0.435854 2.553172 8 1 0 0.288504 1.739926 1.849804 9 1 0 -1.530994 -2.591010 0.099492 10 1 0 0.386490 -2.562200 1.693790 11 8 0 2.795740 0.614953 -0.338397 12 16 0 1.591508 0.367997 -1.028632 13 8 0 0.999080 -0.724441 -1.692168 14 6 0 -2.815691 -0.480489 -0.822781 15 1 0 -3.212326 -1.409506 -1.206247 16 1 0 -3.333976 0.387677 -1.202804 17 6 0 -1.738979 2.063751 0.189582 18 1 0 -2.574392 2.186583 -0.483964 19 1 0 -1.353846 3.002991 0.556870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874146 2.525408 1.487625 0.000000 5 C 2.436159 2.831583 2.528166 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471065 1.347024 7 H 1.090504 2.135019 3.472846 3.963287 3.393870 8 H 2.129715 1.090831 2.189388 3.499245 3.922330 9 H 3.440697 3.922380 3.500392 2.188405 1.090974 10 H 2.184483 3.395329 3.966164 3.472462 2.134529 11 O 3.374711 3.415870 4.135582 4.706487 4.612885 12 S 3.199355 3.046072 3.274200 3.621666 3.720096 13 O 3.611200 3.675315 3.540271 3.285599 3.193412 14 C 4.216992 3.779277 2.485651 1.343405 2.441762 15 H 4.875030 4.661690 3.486064 2.136462 2.700387 16 H 4.918682 4.219597 2.770785 2.141258 3.452594 17 C 3.676594 2.442194 1.343592 2.487107 3.782396 18 H 4.601140 3.452096 2.140231 2.771143 4.220939 19 H 4.047127 2.704046 2.137554 3.487305 4.665541 6 7 8 9 10 6 C 0.000000 7 H 2.185184 0.000000 8 H 3.442435 2.491058 0.000000 9 H 2.130261 4.306815 5.013100 0.000000 10 H 1.088800 2.460171 4.306069 2.493865 0.000000 11 O 4.038928 3.431138 3.512837 5.402830 4.475329 12 S 3.544679 3.684369 3.444620 4.447291 4.177284 13 O 3.364151 4.264188 4.373053 3.618757 3.900940 14 C 3.675845 5.305384 4.659290 2.637296 4.573906 15 H 4.042882 5.935740 5.613750 2.434704 4.763444 16 H 4.602004 6.003693 4.926394 3.717431 5.561825 17 C 4.221866 4.574843 2.640434 4.660276 5.308453 18 H 4.921570 5.561712 3.720504 4.924884 6.005028 19 H 4.881920 4.767693 2.442197 5.615463 5.940766 11 12 13 14 15 11 O 0.000000 12 S 1.409819 0.000000 13 O 2.618141 1.408783 0.000000 14 C 5.737837 4.492850 3.920182 0.000000 15 H 6.399098 5.125220 4.294343 1.080480 0.000000 16 H 6.194536 4.928601 4.500184 1.080161 1.801298 17 C 4.789724 3.930874 4.337276 2.942336 4.022760 18 H 5.597278 4.578060 4.764821 2.699313 3.722970 19 H 4.870656 4.258183 4.948554 4.021823 5.102221 16 17 18 19 16 H 0.000000 17 C 2.700366 0.000000 18 H 2.080808 1.080123 0.000000 19 H 3.722530 1.079537 1.799886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462432 0.7651139 0.7483406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1534327656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118447833854E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290296 -0.000064516 0.000291437 2 6 -0.000233444 -0.000048391 0.000246353 3 6 -0.000196863 -0.000031711 0.000203445 4 6 -0.000223634 -0.000024612 0.000202183 5 6 -0.000336748 -0.000036711 0.000312640 6 6 -0.000353733 -0.000052406 0.000344377 7 1 -0.000024631 -0.000006370 0.000025108 8 1 -0.000015976 -0.000004707 0.000017996 9 1 -0.000033451 -0.000000863 0.000032343 10 1 -0.000036930 -0.000003455 0.000034334 11 8 0.000073774 0.000144448 0.000006190 12 16 0.001160058 0.000108434 -0.001213749 13 8 0.000833950 0.000046563 -0.000818796 14 6 -0.000141880 0.000002605 0.000114528 15 1 -0.000014120 0.000001129 0.000010180 16 1 -0.000002922 -0.000000984 0.000003413 17 6 -0.000143104 -0.000024992 0.000163356 18 1 -0.000009493 -0.000000873 0.000011175 19 1 -0.000010556 -0.000002589 0.000013487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213749 RMS 0.000303086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006820606 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 9.09524 # 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 0.429755 -0.386036 1.866557 2 6 0 -0.101777 0.790125 1.478650 3 6 0 -1.241952 0.867871 0.548401 4 6 0 -1.786685 -0.418516 0.037074 5 6 0 -1.139577 -1.657750 0.504504 6 6 0 -0.101367 -1.646573 1.362621 7 1 0 1.268846 -0.437761 2.561074 8 1 0 0.283297 1.738529 1.855592 9 1 0 -1.541005 -2.591851 0.108907 10 1 0 0.375522 -2.563805 1.704338 11 8 0 2.798281 0.618003 -0.337587 12 16 0 1.602346 0.368929 -1.040915 13 8 0 1.015123 -0.723848 -1.707952 14 6 0 -2.819473 -0.480419 -0.819828 15 1 0 -3.216649 -1.409242 -1.203175 16 1 0 -3.335626 0.388099 -1.201929 17 6 0 -1.742766 2.063173 0.193888 18 1 0 -2.577378 2.186404 -0.480563 19 1 0 -1.357253 3.002242 0.561215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874139 2.525445 1.487608 0.000000 5 C 2.436237 2.831622 2.528076 1.474090 0.000000 6 C 1.457737 2.439459 2.878597 2.470931 1.346986 7 H 1.090460 2.134936 3.472699 3.963234 3.393870 8 H 2.129635 1.090797 2.189334 3.499240 3.922336 9 H 3.440763 3.922414 3.500322 2.188356 1.090956 10 H 2.184476 3.395231 3.965957 3.472345 2.134494 11 O 3.387663 3.426175 4.143777 4.715576 4.625462 12 S 3.224645 3.070773 3.296195 3.642480 3.743513 13 O 3.637841 3.700542 3.566382 3.314886 3.226432 14 C 4.216996 3.779306 2.485660 1.343414 2.441723 15 H 4.875087 4.661741 3.486070 2.136481 2.700399 16 H 4.918637 4.219587 2.770795 2.141255 3.452542 17 C 3.676452 2.442154 1.343593 2.487026 3.782273 18 H 4.601008 3.452060 2.140247 2.771056 4.220800 19 H 4.046942 2.703954 2.137522 3.487222 4.665418 6 7 8 9 10 6 C 0.000000 7 H 2.185177 0.000000 8 H 3.442369 2.491034 0.000000 9 H 2.130236 4.306796 5.013100 0.000000 10 H 1.088810 2.460099 4.305979 2.493845 0.000000 11 O 4.053020 3.443261 3.520050 5.415896 4.490336 12 S 3.569576 3.706251 3.464888 4.468665 4.200291 13 O 3.395054 4.286118 4.392917 3.650233 3.929155 14 C 3.675745 5.305343 4.659269 2.637266 4.573828 15 H 4.042848 5.935740 5.613746 2.434729 4.763438 16 H 4.601874 6.003616 4.926328 3.717399 5.561722 17 C 4.221652 4.574719 2.640377 4.660169 5.308251 18 H 4.921349 5.561586 3.720441 4.924760 6.004823 19 H 4.881699 4.767541 2.442086 5.615355 5.940548 11 12 13 14 15 11 O 0.000000 12 S 1.409599 0.000000 13 O 2.618801 1.408521 0.000000 14 C 5.744410 4.508077 3.943621 0.000000 15 H 6.406118 5.139157 4.316533 1.080470 0.000000 16 H 6.198771 4.940634 4.519015 1.080157 1.801274 17 C 4.795007 3.947781 4.357801 2.942240 4.022658 18 H 5.601610 4.592091 4.783525 2.699196 3.722836 19 H 4.874515 4.273217 4.965987 4.021728 5.102119 16 17 18 19 16 H 0.000000 17 C 2.700256 0.000000 18 H 2.080676 1.080114 0.000000 19 H 3.722416 1.079537 1.799889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3406964 0.7592661 0.7429598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7101223521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119953532301E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276747 -0.000056214 0.000280778 2 6 -0.000229088 -0.000041632 0.000243744 3 6 -0.000186813 -0.000025891 0.000194426 4 6 -0.000203267 -0.000018866 0.000184035 5 6 -0.000295047 -0.000029435 0.000271729 6 6 -0.000319572 -0.000044479 0.000309610 7 1 -0.000024063 -0.000005593 0.000024954 8 1 -0.000016692 -0.000003879 0.000019176 9 1 -0.000028475 -0.000000944 0.000026686 10 1 -0.000032838 -0.000003068 0.000030309 11 8 0.000051507 0.000124419 -0.000001517 12 16 0.001098442 0.000100497 -0.001150631 13 8 0.000768819 0.000022171 -0.000736788 14 6 -0.000133108 0.000004837 0.000109325 15 1 -0.000012706 0.000001189 0.000009157 16 1 -0.000004051 -0.000000370 0.000004348 17 6 -0.000137091 -0.000020063 0.000156847 18 1 -0.000008511 -0.000000582 0.000010240 19 1 -0.000010696 -0.000002097 0.000013572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150631 RMS 0.000282710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007707013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.39842 # 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 0.421880 -0.387415 1.874564 2 6 0 -0.108383 0.788931 1.485781 3 6 0 -1.247186 0.867153 0.553948 4 6 0 -1.792211 -0.418937 0.042229 5 6 0 -1.147525 -1.658523 0.511897 6 6 0 -0.110220 -1.647759 1.371060 7 1 0 1.260519 -0.439571 2.569526 8 1 0 0.277404 1.737203 1.862223 9 1 0 -1.550103 -2.592520 0.117273 10 1 0 0.365040 -2.565259 1.714350 11 8 0 2.800619 0.620901 -0.336816 12 16 0 1.613331 0.369807 -1.053529 13 8 0 1.031091 -0.723665 -1.723276 14 6 0 -2.823286 -0.480272 -0.816786 15 1 0 -3.220830 -1.408893 -1.200211 16 1 0 -3.337620 0.388567 -1.200592 17 6 0 -1.746667 2.062688 0.198338 18 1 0 -2.580282 2.186318 -0.477258 19 1 0 -1.360955 3.001579 0.565913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874134 2.525483 1.487595 0.000000 5 C 2.436311 2.831660 2.527991 1.474035 0.000000 6 C 1.457777 2.439389 2.878393 2.470807 1.346951 7 H 1.090416 2.134857 3.472559 3.963182 3.393871 8 H 2.129560 1.090762 2.189280 3.499233 3.922342 9 H 3.440826 3.922445 3.500255 2.188312 1.090939 10 H 2.184469 3.395138 3.965761 3.472235 2.134460 11 O 3.400780 3.436915 4.151966 4.724301 4.637233 12 S 3.250642 3.096459 3.318719 3.663403 3.766565 13 O 3.664513 3.726176 3.592631 3.343785 3.258270 14 C 4.217001 3.779337 2.485671 1.343423 2.441690 15 H 4.875141 4.661792 3.486077 2.136498 2.700411 16 H 4.918595 4.219581 2.770807 2.141251 3.452494 17 C 3.676322 2.442119 1.343594 2.486948 3.782156 18 H 4.600886 3.452028 2.140264 2.770971 4.220666 19 H 4.046770 2.703869 2.137489 3.487142 4.665299 6 7 8 9 10 6 C 0.000000 7 H 2.185169 0.000000 8 H 3.442305 2.491011 0.000000 9 H 2.130215 4.306777 5.013097 0.000000 10 H 1.088819 2.460032 4.305895 2.493827 0.000000 11 O 4.066527 3.455913 3.528245 5.427803 4.504547 12 S 3.594417 3.729088 3.486558 4.489262 4.223032 13 O 3.425121 4.308305 4.413583 3.680055 3.956307 14 C 3.675652 5.305302 4.659246 2.637243 4.573756 15 H 4.042819 5.935738 5.613740 2.434762 4.763435 16 H 4.601752 6.003539 4.926262 3.717373 5.561625 17 C 4.221452 4.574604 2.640326 4.660062 5.308060 18 H 4.921141 5.561469 3.720383 4.924635 6.004628 19 H 4.881490 4.767400 2.441985 5.615247 5.940341 11 12 13 14 15 11 O 0.000000 12 S 1.409389 0.000000 13 O 2.619419 1.408277 0.000000 14 C 5.750762 4.523523 3.967013 0.000000 15 H 6.412750 5.153097 4.338430 1.080459 0.000000 16 H 6.203069 4.953171 4.538270 1.080152 1.801251 17 C 4.800308 3.965175 4.378619 2.942148 4.022558 18 H 5.605743 4.606322 4.802351 2.699081 3.722702 19 H 4.878652 4.288962 4.983945 4.021636 5.102018 16 17 18 19 16 H 0.000000 17 C 2.700151 0.000000 18 H 2.080548 1.080105 0.000000 19 H 3.722307 1.079537 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352152 0.7534898 0.7375557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2709736520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121350688388E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264415 -0.000048571 0.000271445 2 6 -0.000226123 -0.000035249 0.000242622 3 6 -0.000177826 -0.000020476 0.000186843 4 6 -0.000184734 -0.000013565 0.000167990 5 6 -0.000257028 -0.000022903 0.000235176 6 6 -0.000287932 -0.000037065 0.000277775 7 1 -0.000023593 -0.000004882 0.000024814 8 1 -0.000017544 -0.000003112 0.000020442 9 1 -0.000023921 -0.000000943 0.000021699 10 1 -0.000028995 -0.000002737 0.000026613 11 8 0.000030352 0.000106855 -0.000009090 12 16 0.001041138 0.000090872 -0.001091225 13 8 0.000710533 0.000000780 -0.000665902 14 6 -0.000124515 0.000007029 0.000104258 15 1 -0.000011337 0.000001274 0.000008180 16 1 -0.000004994 0.000000194 0.000005133 17 6 -0.000130871 -0.000015514 0.000150338 18 1 -0.000007416 -0.000000322 0.000009315 19 1 -0.000010778 -0.000001663 0.000013574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091225 RMS 0.000264420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008716363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 9.70160 # 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 0.413786 -0.388680 1.882887 2 6 0 -0.115390 0.787841 1.493430 3 6 0 -1.252545 0.866543 0.559682 4 6 0 -1.797605 -0.419249 0.047282 5 6 0 -1.154955 -1.659154 0.518735 6 6 0 -0.118761 -1.648804 1.379195 7 1 0 1.251758 -0.441267 2.578552 8 1 0 0.270756 1.735961 1.869786 9 1 0 -1.558230 -2.593016 0.124549 10 1 0 0.355117 -2.566550 1.723764 11 8 0 2.802723 0.623650 -0.336093 12 16 0 1.624433 0.370600 -1.066445 13 8 0 1.046973 -0.723898 -1.738173 14 6 0 -2.827110 -0.480040 -0.813666 15 1 0 -3.224833 -1.408453 -1.197378 16 1 0 -3.339951 0.389091 -1.198791 17 6 0 -1.750661 2.062305 0.202916 18 1 0 -2.583055 2.186333 -0.474096 19 1 0 -1.364942 3.001012 0.570952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874132 2.525521 1.487583 0.000000 5 C 2.436384 2.831697 2.527913 1.473985 0.000000 6 C 1.457815 2.439323 2.878200 2.470691 1.346921 7 H 1.090372 2.134781 3.472425 3.963133 3.393871 8 H 2.129491 1.090727 2.189226 3.499224 3.922347 9 H 3.440886 3.922475 3.500190 2.188271 1.090922 10 H 2.184463 3.395051 3.965576 3.472132 2.134427 11 O 3.414045 3.448114 4.160121 4.732614 4.648133 12 S 3.277305 3.123144 3.341744 3.684371 3.789155 13 O 3.691257 3.752292 3.619036 3.372282 3.288894 14 C 4.217008 3.779370 2.485684 1.343431 2.441661 15 H 4.875194 4.661844 3.486085 2.136512 2.700424 16 H 4.918558 4.219579 2.770821 2.141248 3.452450 17 C 3.676202 2.442089 1.343596 2.486873 3.782046 18 H 4.600774 3.452001 2.140280 2.770889 4.220540 19 H 4.046611 2.703789 2.137456 3.487064 4.665187 6 7 8 9 10 6 C 0.000000 7 H 2.185160 0.000000 8 H 3.442244 2.490992 0.000000 9 H 2.130197 4.306760 5.013091 0.000000 10 H 1.088828 2.459970 4.305815 2.493809 0.000000 11 O 4.079378 3.469106 3.537512 5.438478 4.517872 12 S 3.619098 3.752867 3.509716 4.508972 4.245383 13 O 3.454327 4.330812 4.435177 3.708156 3.982341 14 C 3.675568 5.305263 4.659223 2.637228 4.573690 15 H 4.042793 5.935736 5.613732 2.434799 4.763433 16 H 4.601640 6.003466 4.926198 3.717354 5.561535 17 C 4.221263 4.574499 2.640281 4.659956 5.307879 18 H 4.920946 5.561361 3.720330 4.924512 6.004443 19 H 4.881292 4.767270 2.441891 5.615139 5.940145 11 12 13 14 15 11 O 0.000000 12 S 1.409190 0.000000 13 O 2.619995 1.408050 0.000000 14 C 5.756842 4.539132 3.990326 0.000000 15 H 6.418932 5.166968 4.359977 1.080449 0.000000 16 H 6.207391 4.966182 4.557936 1.080146 1.801228 17 C 4.805577 3.983015 4.399718 2.942058 4.022459 18 H 5.609601 4.620684 4.821249 2.698966 3.722567 19 H 4.883033 4.305404 5.002434 4.021546 5.101918 16 17 18 19 16 H 0.000000 17 C 2.700050 0.000000 18 H 2.080421 1.080096 0.000000 19 H 3.722201 1.079537 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297923 0.7477918 0.7321480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8364248181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122651585713E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253196 -0.000041620 0.000263110 2 6 -0.000223914 -0.000029294 0.000242168 3 6 -0.000169611 -0.000015463 0.000180270 4 6 -0.000167789 -0.000008704 0.000153723 5 6 -0.000222369 -0.000017020 0.000202487 6 6 -0.000258816 -0.000030106 0.000248844 7 1 -0.000023224 -0.000004249 0.000024656 8 1 -0.000018464 -0.000002468 0.000021660 9 1 -0.000019736 -0.000000817 0.000017321 10 1 -0.000025431 -0.000002419 0.000023253 11 8 0.000010405 0.000091542 -0.000016428 12 16 0.000987329 0.000079820 -0.001034725 13 8 0.000658680 -0.000017698 -0.000604862 14 6 -0.000116310 0.000009136 0.000099465 15 1 -0.000010039 0.000001388 0.000007276 16 1 -0.000005785 0.000000689 0.000005814 17 6 -0.000124657 -0.000011334 0.000143995 18 1 -0.000006248 -0.000000093 0.000008465 19 1 -0.000010824 -0.000001291 0.000013507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034725 RMS 0.000247927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009816184 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.00478 # 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 0.405481 -0.389819 1.891529 2 6 0 -0.122810 0.786865 1.501620 3 6 0 -1.258025 0.866047 0.565605 4 6 0 -1.802852 -0.419445 0.052230 5 6 0 -1.161831 -1.659637 0.525000 6 6 0 -0.126952 -1.649699 1.387003 7 1 0 1.242562 -0.442836 2.588165 8 1 0 0.263309 1.734815 1.878334 9 1 0 -1.565339 -2.593335 0.130710 10 1 0 0.345807 -2.567667 1.732541 11 8 0 2.804564 0.626258 -0.335424 12 16 0 1.635617 0.371278 -1.079620 13 8 0 1.062765 -0.724548 -1.752688 14 6 0 -2.830928 -0.479717 -0.810473 15 1 0 -3.228630 -1.407917 -1.194692 16 1 0 -3.342613 0.389678 -1.196523 17 6 0 -1.754729 2.062031 0.207610 18 1 0 -2.585659 2.186455 -0.471111 19 1 0 -1.369200 3.000550 0.576323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457850 2.439262 2.878020 2.470584 1.346894 7 H 1.090329 2.134710 3.472299 3.963087 3.393871 8 H 2.129427 1.090693 2.189172 3.499216 3.922352 9 H 3.440944 3.922504 3.500129 2.188235 1.090905 10 H 2.184459 3.394968 3.965401 3.472036 2.134396 11 O 3.427438 3.459775 4.168211 4.740470 4.658105 12 S 3.304577 3.150806 3.365223 3.705319 3.811186 13 O 3.718115 3.778951 3.645619 3.400378 3.318295 14 C 4.217017 3.779405 2.485698 1.343439 2.441635 15 H 4.875248 4.661897 3.486092 2.136524 2.700437 16 H 4.918525 4.219581 2.770835 2.141244 3.452411 17 C 3.676093 2.442063 1.343597 2.486801 3.781942 18 H 4.600671 3.451977 2.140296 2.770809 4.220420 19 H 4.046463 2.703713 2.137423 3.486989 4.665081 6 7 8 9 10 6 C 0.000000 7 H 2.185149 0.000000 8 H 3.442186 2.490976 0.000000 9 H 2.130182 4.306743 5.013085 0.000000 10 H 1.088836 2.459913 4.305742 2.493792 0.000000 11 O 4.091519 3.482842 3.547901 5.447854 4.530246 12 S 3.643518 3.777555 3.534396 4.527686 4.267230 13 O 3.482670 4.353699 4.457793 3.734499 4.007235 14 C 3.675492 5.305226 4.659199 2.637219 4.573630 15 H 4.042773 5.935735 5.613723 2.434839 4.763434 16 H 4.601536 6.003396 4.926135 3.717340 5.561451 17 C 4.221086 4.574402 2.640240 4.659852 5.307709 18 H 4.920762 5.561260 3.720281 4.924391 6.004269 19 H 4.881106 4.767149 2.441803 5.615033 5.939960 11 12 13 14 15 11 O 0.000000 12 S 1.409000 0.000000 13 O 2.620531 1.407840 0.000000 14 C 5.762606 4.554849 4.013546 0.000000 15 H 6.424612 5.180702 4.381144 1.080438 0.000000 16 H 6.211703 4.979636 4.578009 1.080141 1.801206 17 C 4.810768 4.001257 4.421093 2.941969 4.022359 18 H 5.613121 4.635118 4.840183 2.698851 3.722430 19 H 4.887623 4.322516 5.021464 4.021456 5.101819 16 17 18 19 16 H 0.000000 17 C 2.699950 0.000000 18 H 2.080290 1.080087 0.000000 19 H 3.722096 1.079537 1.799901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244243 0.7421796 0.7267545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4069393653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123866874324E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242892 -0.000035378 0.000255372 2 6 -0.000221935 -0.000023811 0.000241696 3 6 -0.000161923 -0.000010854 0.000174360 4 6 -0.000152249 -0.000004284 0.000140965 5 6 -0.000190835 -0.000011700 0.000173282 6 6 -0.000232118 -0.000023542 0.000222643 7 1 -0.000022945 -0.000003703 0.000024436 8 1 -0.000019398 -0.000001995 0.000022721 9 1 -0.000015882 -0.000000531 0.000013508 10 1 -0.000022160 -0.000002075 0.000020219 11 8 -0.000008233 0.000078274 -0.000023476 12 16 0.000936189 0.000067620 -0.000980246 13 8 0.000612743 -0.000033389 -0.000552381 14 6 -0.000108620 0.000011123 0.000095007 15 1 -0.000008827 0.000001539 0.000006465 16 1 -0.000006439 0.000001091 0.000006414 17 6 -0.000118585 -0.000007508 0.000137902 18 1 -0.000005043 0.000000105 0.000007735 19 1 -0.000010847 -0.000000983 0.000013378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980246 RMS 0.000232925 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010976921 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.30796 # 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 0.396976 -0.390823 1.900483 2 6 0 -0.130643 0.786011 1.510355 3 6 0 -1.263617 0.865672 0.571714 4 6 0 -1.807936 -0.419519 0.057067 5 6 0 -1.168129 -1.659967 0.530680 6 6 0 -0.134766 -1.650435 1.394466 7 1 0 1.232935 -0.444265 2.598366 8 1 0 0.255045 1.733772 1.887885 9 1 0 -1.571399 -2.593475 0.135743 10 1 0 0.337149 -2.568602 1.740654 11 8 0 2.806119 0.628735 -0.334817 12 16 0 1.646844 0.371813 -1.093006 13 8 0 1.078474 -0.725608 -1.766870 14 6 0 -2.834728 -0.479298 -0.807210 15 1 0 -3.232205 -1.407280 -1.192157 16 1 0 -3.345602 0.390331 -1.193787 17 6 0 -1.758857 2.061872 0.212408 18 1 0 -2.588070 2.186689 -0.468321 19 1 0 -1.373717 3.000199 0.582016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874134 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527776 1.473897 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 1.090286 2.134642 3.472179 3.963043 3.393872 8 H 2.129368 1.090658 2.189118 3.499207 3.922358 9 H 3.441001 3.922532 3.500071 2.188201 1.090889 10 H 2.184455 3.394892 3.965237 3.471946 2.134366 11 O 3.440935 3.471882 4.176205 4.747832 4.667108 12 S 3.332380 3.179388 3.389096 3.726174 3.832566 13 O 3.745130 3.806200 3.672402 3.428089 3.346489 14 C 4.217029 3.779442 2.485712 1.343447 2.441614 15 H 4.875302 4.661951 3.486100 2.136534 2.700450 16 H 4.918496 4.219586 2.770850 2.141241 3.452376 17 C 3.675993 2.442041 1.343599 2.486733 3.781844 18 H 4.600577 3.451957 2.140312 2.770733 4.220308 19 H 4.046325 2.703641 2.137390 3.486917 4.664981 6 7 8 9 10 6 C 0.000000 7 H 2.185138 0.000000 8 H 3.442132 2.490964 0.000000 9 H 2.130170 4.306728 5.013080 0.000000 10 H 1.088843 2.459859 4.305675 2.493775 0.000000 11 O 4.102907 3.497113 3.559423 5.455890 4.541625 12 S 3.667579 3.803095 3.560583 4.545310 4.288469 13 O 3.510171 4.377019 4.481497 3.759081 4.030994 14 C 3.675423 5.305191 4.659175 2.637215 4.573576 15 H 4.042756 5.935735 5.613714 2.434883 4.763438 16 H 4.601440 6.003331 4.926073 3.717330 5.561374 17 C 4.220919 4.574313 2.640203 4.659751 5.307548 18 H 4.920589 5.561167 3.720235 4.924275 6.004104 19 H 4.880930 4.767037 2.441720 5.614929 5.939785 11 12 13 14 15 11 O 0.000000 12 S 1.408821 0.000000 13 O 2.621026 1.407647 0.000000 14 C 5.768019 4.570619 4.036677 0.000000 15 H 6.429755 5.194240 4.401923 1.080428 0.000000 16 H 6.215975 4.993498 4.598499 1.080134 1.801185 17 C 4.815842 4.019851 4.442750 2.941881 4.022260 18 H 5.616255 4.649570 4.859140 2.698736 3.722293 19 H 4.892387 4.340265 5.041046 4.021368 5.101720 16 17 18 19 16 H 0.000000 17 C 2.699851 0.000000 18 H 2.080158 1.080077 0.000000 19 H 3.721992 1.079537 1.799906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191122 0.7366605 0.7213907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9829607272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125005475824E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233239 -0.000029850 0.000247793 2 6 -0.000219748 -0.000018830 0.000240648 3 6 -0.000154576 -0.000006651 0.000168817 4 6 -0.000137974 -0.000000308 0.000129493 5 6 -0.000162239 -0.000006877 0.000147237 6 6 -0.000207687 -0.000017327 0.000198941 7 1 -0.000022731 -0.000003248 0.000024109 8 1 -0.000020297 -0.000001723 0.000023538 9 1 -0.000012335 -0.000000058 0.000010226 10 1 -0.000019179 -0.000001680 0.000017493 11 8 -0.000025432 0.000066862 -0.000030199 12 16 0.000886888 0.000054557 -0.000926887 13 8 0.000572136 -0.000046458 -0.000507209 14 6 -0.000101498 0.000012966 0.000090876 15 1 -0.000007713 0.000001728 0.000005751 16 1 -0.000006964 0.000001386 0.000006954 17 6 -0.000112727 -0.000004024 0.000132080 18 1 -0.000003830 0.000000275 0.000007150 19 1 -0.000010854 -0.000000740 0.000013189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926887 RMS 0.000219108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012173681 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.61114 # 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 0.388287 -0.391687 1.909735 2 6 0 -0.138879 0.785282 1.519619 3 6 0 -1.269310 0.865421 0.578002 4 6 0 -1.812848 -0.419468 0.061790 5 6 0 -1.173835 -1.660139 0.535774 6 6 0 -0.142184 -1.651008 1.401574 7 1 0 1.222893 -0.445551 2.609138 8 1 0 0.245970 1.732837 1.898425 9 1 0 -1.576399 -2.593434 0.139654 10 1 0 0.329166 -2.569348 1.748094 11 8 0 2.807367 0.631095 -0.334280 12 16 0 1.658077 0.372178 -1.106544 13 8 0 1.094120 -0.727066 -1.780777 14 6 0 -2.838504 -0.478782 -0.803876 15 1 0 -3.235553 -1.406541 -1.189773 16 1 0 -3.348916 0.391053 -1.190585 17 6 0 -1.763031 2.061832 0.217303 18 1 0 -2.590277 2.187040 -0.465729 19 1 0 -1.378479 2.999964 0.588018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874138 2.525641 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 H 1.090244 2.134578 3.472066 3.963002 3.393873 8 H 2.129315 1.090625 2.189065 3.499197 3.922366 9 H 3.441056 3.922561 3.500018 2.188172 1.090874 10 H 2.184453 3.394821 3.965083 3.471862 2.134337 11 O 3.454509 3.484405 4.184073 4.754676 4.675118 12 S 3.360625 3.208807 3.413294 3.746868 3.853213 13 O 3.772342 3.834071 3.699413 3.455449 3.373523 14 C 4.217043 3.779479 2.485726 1.343453 2.441596 15 H 4.875356 4.662004 3.486107 2.136542 2.700463 16 H 4.918471 4.219593 2.770863 2.141237 3.452344 17 C 3.675901 2.442024 1.343601 2.486668 3.781751 18 H 4.600490 3.451940 2.140329 2.770661 4.220202 19 H 4.046195 2.703573 2.137357 3.486848 4.664887 6 7 8 9 10 6 C 0.000000 7 H 2.185125 0.000000 8 H 3.442082 2.490957 0.000000 9 H 2.130160 4.306714 5.013075 0.000000 10 H 1.088851 2.459809 4.305615 2.493760 0.000000 11 O 4.113519 3.511899 3.572053 5.462564 4.551989 12 S 3.691189 3.829408 3.588214 4.561765 4.309007 13 O 3.536874 4.400817 4.506331 3.781938 4.053651 14 C 3.675360 5.305159 4.659149 2.637217 4.573527 15 H 4.042744 5.935736 5.613703 2.434929 4.763444 16 H 4.601351 6.003269 4.926010 3.717326 5.561304 17 C 4.220761 4.574231 2.640170 4.659652 5.307395 18 H 4.920427 5.561080 3.720192 4.924162 6.003948 19 H 4.880762 4.766932 2.441642 5.614828 5.939618 11 12 13 14 15 11 O 0.000000 12 S 1.408652 0.000000 13 O 2.621483 1.407471 0.000000 14 C 5.773059 4.586391 4.059743 0.000000 15 H 6.434339 5.207531 4.422334 1.080417 0.000000 16 H 6.220185 5.007733 4.619425 1.080128 1.801165 17 C 4.820767 4.038747 4.464705 2.941796 4.022162 18 H 5.618969 4.663998 4.878130 2.698623 3.722156 19 H 4.897293 4.358609 5.061195 4.021282 5.101622 16 17 18 19 16 H 0.000000 17 C 2.699756 0.000000 18 H 2.080029 1.080068 0.000000 19 H 3.721890 1.079538 1.799912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138608 0.7312404 0.7160688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5648675842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126074572568E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223955 -0.000025023 0.000239969 2 6 -0.000216992 -0.000014365 0.000238587 3 6 -0.000147416 -0.000002852 0.000163390 4 6 -0.000124865 0.000003224 0.000119113 5 6 -0.000136433 -0.000002492 0.000124082 6 6 -0.000185330 -0.000011429 0.000177465 7 1 -0.000022546 -0.000002884 0.000023630 8 1 -0.000021118 -0.000001663 0.000024057 9 1 -0.000009082 0.000000609 0.000007445 10 1 -0.000016480 -0.000001219 0.000015045 11 8 -0.000041032 0.000057123 -0.000036565 12 16 0.000838627 0.000040930 -0.000873810 13 8 0.000536237 -0.000057110 -0.000468187 14 6 -0.000094948 0.000014646 0.000087034 15 1 -0.000006706 0.000001953 0.000005138 16 1 -0.000007358 0.000001563 0.000007436 17 6 -0.000107118 -0.000000868 0.000126515 18 1 -0.000002640 0.000000419 0.000006718 19 1 -0.000010844 -0.000000561 0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873810 RMS 0.000206183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013390548 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 10.91432 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379432 -0.392407 1.919261 2 6 0 -0.147496 0.784680 1.529384 3 6 0 -1.275094 0.865296 0.584455 4 6 0 -1.817583 -0.419290 0.066399 5 6 0 -1.178948 -1.660150 0.540288 6 6 0 -0.149196 -1.651413 1.408321 7 1 0 1.212457 -0.446689 2.620451 8 1 0 0.236109 1.732012 1.909915 9 1 0 -1.580348 -2.593207 0.142471 10 1 0 0.321866 -2.569902 1.754861 11 8 0 2.808297 0.633355 -0.333820 12 16 0 1.669273 0.372348 -1.120174 13 8 0 1.109737 -0.728908 -1.794473 14 6 0 -2.842256 -0.478165 -0.800470 15 1 0 -3.238678 -1.405697 -1.187528 16 1 0 -3.352550 0.391846 -1.186922 17 6 0 -1.767247 2.061913 0.222292 18 1 0 -2.592281 2.187512 -0.463324 19 1 0 -1.383476 2.999847 0.594318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439100 2.877539 2.470303 1.346828 7 H 1.090203 2.134518 3.471959 3.962963 3.393873 8 H 2.129269 1.090593 2.189013 3.499187 3.922375 9 H 3.441111 3.922591 3.499967 2.188145 1.090860 10 H 2.184451 3.394756 3.964936 3.471783 2.134310 11 O 3.468132 3.497304 4.191790 4.760988 4.682131 12 S 3.389204 3.238955 3.437740 3.767336 3.873054 13 O 3.799789 3.862591 3.726688 3.482515 3.399470 14 C 4.217057 3.779515 2.485740 1.343460 2.441581 15 H 4.875409 4.662057 3.486114 2.136549 2.700478 16 H 4.918447 4.219598 2.770876 2.141233 3.452317 17 C 3.675816 2.442009 1.343603 2.486605 3.781663 18 H 4.600410 3.451927 2.140345 2.770593 4.220101 19 H 4.046073 2.703509 2.137323 3.486782 4.664796 6 7 8 9 10 6 C 0.000000 7 H 2.185112 0.000000 8 H 3.442038 2.490955 0.000000 9 H 2.130153 4.306702 5.013072 0.000000 10 H 1.088858 2.459762 4.305562 2.493745 0.000000 11 O 4.123346 3.527168 3.585741 5.467884 4.561336 12 S 3.714260 3.856394 3.617193 4.576988 4.328760 13 O 3.562838 4.425127 4.532311 3.803146 4.075263 14 C 3.675302 5.305129 4.659121 2.637224 4.573484 15 H 4.042735 5.935739 5.613690 2.434981 4.763454 16 H 4.601269 6.003209 4.925943 3.717328 5.561238 17 C 4.220610 4.574155 2.640141 4.659554 5.307247 18 H 4.920271 5.561000 3.720153 4.924050 6.003798 19 H 4.880601 4.766833 2.441569 5.614728 5.939458 11 12 13 14 15 11 O 0.000000 12 S 1.408493 0.000000 13 O 2.621903 1.407311 0.000000 14 C 5.777715 4.602117 4.082789 0.000000 15 H 6.438358 5.220533 4.442425 1.080407 0.000000 16 H 6.224318 5.022305 4.640820 1.080122 1.801147 17 C 4.825519 4.057896 4.486988 2.941714 4.022067 18 H 5.621247 4.678368 4.897183 2.698516 3.722023 19 H 4.902314 4.377501 5.081933 4.021199 5.101526 16 17 18 19 16 H 0.000000 17 C 2.699665 0.000000 18 H 2.079908 1.080058 0.000000 19 H 3.721792 1.079539 1.799918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086786 0.7259235 0.7107981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1529375735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127079697083E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-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 -0.000214767 -0.000020869 0.000231555 2 6 -0.000213391 -0.000010410 0.000235194 3 6 -0.000140335 0.000000537 0.000157884 4 6 -0.000112821 0.000006321 0.000109647 5 6 -0.000113281 0.000001502 0.000103567 6 6 -0.000164849 -0.000005837 0.000157939 7 1 -0.000022359 -0.000002607 0.000022972 8 1 -0.000021816 -0.000001805 0.000024244 9 1 -0.000006120 0.000001457 0.000005134 10 1 -0.000014046 -0.000000688 0.000012852 11 8 -0.000054894 0.000048877 -0.000042559 12 16 0.000790690 0.000026978 -0.000820352 13 8 0.000504459 -0.000065515 -0.000434222 14 6 -0.000088953 0.000016152 0.000083427 15 1 -0.000005803 0.000002208 0.000004618 16 1 -0.000007627 0.000001615 0.000007867 17 6 -0.000101773 0.000001981 0.000121174 18 1 -0.000001504 0.000000542 0.000006431 19 1 -0.000010811 -0.000000440 0.000012628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820352 RMS 0.000193894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014625229 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.21750 # 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 0.370435 -0.392983 1.929028 2 6 0 -0.156467 0.784206 1.539609 3 6 0 -1.280959 0.865300 0.591060 4 6 0 -1.822144 -0.418983 0.070896 5 6 0 -1.183474 -1.659996 0.544238 6 6 0 -0.155799 -1.651648 1.414705 7 1 0 1.201659 -0.447682 2.632256 8 1 0 0.225501 1.731296 1.922294 9 1 0 -1.583270 -2.592790 0.144232 10 1 0 0.315247 -2.570260 1.760963 11 8 0 2.808901 0.635535 -0.333447 12 16 0 1.680395 0.372301 -1.133829 13 8 0 1.125373 -0.731117 -1.808024 14 6 0 -2.845988 -0.477447 -0.796990 15 1 0 -3.241592 -1.404748 -1.185407 16 1 0 -3.356500 0.392710 -1.182805 17 6 0 -1.771502 2.062118 0.227374 18 1 0 -2.594094 2.188108 -0.461082 19 1 0 -1.388696 2.999851 0.600905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 1.090163 2.134463 3.471858 3.962925 3.393874 8 H 2.129228 1.090563 2.188962 3.499175 3.922386 9 H 3.441164 3.922620 3.499920 2.188122 1.090847 10 H 2.184451 3.394695 3.964798 3.471709 2.134284 11 O 3.481776 3.510534 4.199341 4.766768 4.688161 12 S 3.418004 3.269709 3.462356 3.787515 3.892028 13 O 3.827509 3.891781 3.754275 3.509362 3.424431 14 C 4.217070 3.779548 2.485753 1.343465 2.441570 15 H 4.875460 4.662106 3.486121 2.136554 2.700495 16 H 4.918421 4.219599 2.770886 2.141229 3.452293 17 C 3.675737 2.441999 1.343605 2.486547 3.781576 18 H 4.600336 3.451917 2.140361 2.770529 4.220002 19 H 4.045958 2.703449 2.137290 3.486719 4.664708 6 7 8 9 10 6 C 0.000000 7 H 2.185098 0.000000 8 H 3.441998 2.490959 0.000000 9 H 2.130147 4.306690 5.013071 0.000000 10 H 1.088865 2.459718 4.305516 2.493731 0.000000 11 O 4.132395 3.542878 3.600419 5.471876 4.569681 12 S 3.736710 3.883936 3.647393 4.590938 4.347656 13 O 3.588142 4.449971 4.559443 3.822810 4.095903 14 C 3.675250 5.305097 4.659087 2.637239 4.573445 15 H 4.042730 5.935740 5.613672 2.435039 4.763467 16 H 4.601190 6.003146 4.925869 3.717336 5.561178 17 C 4.220464 4.574083 2.640117 4.659455 5.307104 18 H 4.920121 5.560924 3.720118 4.923937 6.003650 19 H 4.880445 4.766740 2.441502 5.614628 5.939301 11 12 13 14 15 11 O 0.000000 12 S 1.408343 0.000000 13 O 2.622285 1.407166 0.000000 14 C 5.781986 4.617756 4.105879 0.000000 15 H 6.441821 5.233212 4.462265 1.080398 0.000000 16 H 6.228366 5.037174 4.662732 1.080116 1.801130 17 C 4.830088 4.077248 4.509644 2.941638 4.021975 18 H 5.623089 4.692654 4.916356 2.698419 3.721897 19 H 4.907426 4.396890 5.103293 4.021120 5.101434 16 17 18 19 16 H 0.000000 17 C 2.699583 0.000000 18 H 2.079807 1.080048 0.000000 19 H 3.721701 1.079541 1.799925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035766 0.7207116 0.7055850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7473326564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000471 0.000009 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128024920358E-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=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205440 -0.000017342 0.000222297 2 6 -0.000208753 -0.000006948 0.000230278 3 6 -0.000133263 0.000003522 0.000152157 4 6 -0.000101776 0.000008992 0.000100955 5 6 -0.000092648 0.000005140 0.000085461 6 6 -0.000146053 -0.000000556 0.000140098 7 1 -0.000022131 -0.000002407 0.000022118 8 1 -0.000022358 -0.000002126 0.000024091 9 1 -0.000003451 0.000002464 0.000003259 10 1 -0.000011860 -0.000000095 0.000010890 11 8 -0.000066885 0.000041943 -0.000048159 12 16 0.000742495 0.000012927 -0.000766080 13 8 0.000476250 -0.000071841 -0.000404328 14 6 -0.000083464 0.000017474 0.000079991 15 1 -0.000005006 0.000002486 0.000004185 16 1 -0.000007771 0.000001549 0.000008246 17 6 -0.000096683 0.000004541 0.000116011 18 1 -0.000000454 0.000000647 0.000006275 19 1 -0.000010751 -0.000000369 0.000012257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766080 RMS 0.000182030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015882822 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 11.52068 # 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 0.361318 -0.393417 1.938998 2 6 0 -0.165763 0.783856 1.550246 3 6 0 -1.286897 0.865433 0.597804 4 6 0 -1.826535 -0.418545 0.075283 5 6 0 -1.187432 -1.659674 0.547644 6 6 0 -0.161995 -1.651711 1.420726 7 1 0 1.190535 -0.448533 2.644498 8 1 0 0.214194 1.730685 1.935490 9 1 0 -1.585205 -2.592180 0.144990 10 1 0 0.309299 -2.570420 1.766414 11 8 0 2.809181 0.637654 -0.333173 12 16 0 1.691399 0.372015 -1.147444 13 8 0 1.141086 -0.733678 -1.821499 14 6 0 -2.849706 -0.476627 -0.793430 15 1 0 -3.244314 -1.403693 -1.183394 16 1 0 -3.360766 0.393645 -1.178243 17 6 0 -1.775798 2.062448 0.232555 18 1 0 -2.595738 2.188829 -0.458972 19 1 0 -1.394131 2.999975 0.607771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473345 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439011 2.877260 2.470144 1.346796 7 H 1.090124 2.134412 3.471763 3.962888 3.393875 8 H 2.129194 1.090534 2.188913 3.499162 3.922398 9 H 3.441217 3.922649 3.499873 2.188102 1.090835 10 H 2.184452 3.394639 3.964666 3.471639 2.134260 11 O 3.495412 3.524051 4.206716 4.772028 4.693237 12 S 3.446901 3.300938 3.487062 3.807349 3.910084 13 O 3.855536 3.921662 3.782233 3.536081 3.448522 14 C 4.217079 3.779574 2.485764 1.343470 2.441563 15 H 4.875507 4.662149 3.486126 2.136558 2.700515 16 H 4.918391 4.219593 2.770894 2.141225 3.452272 17 C 3.675662 2.441992 1.343606 2.486491 3.781488 18 H 4.600265 3.451911 2.140378 2.770469 4.219903 19 H 4.045847 2.703393 2.137257 3.486659 4.664619 6 7 8 9 10 6 C 0.000000 7 H 2.185084 0.000000 8 H 3.441962 2.490969 0.000000 9 H 2.130143 4.306681 5.013071 0.000000 10 H 1.088872 2.459677 4.305477 2.493720 0.000000 11 O 4.140681 3.558980 3.616007 5.474586 4.577053 12 S 3.758462 3.911903 3.678668 4.603583 4.365626 13 O 3.612870 4.475365 4.587721 3.841065 4.115655 14 C 3.675201 5.305062 4.659046 2.637263 4.573410 15 H 4.042728 5.935737 5.613647 2.435107 4.763485 16 H 4.601115 6.003079 4.925784 3.717353 5.561121 17 C 4.220319 4.574017 2.640099 4.659351 5.306960 18 H 4.919972 5.560852 3.720089 4.923819 6.003502 19 H 4.880291 4.766651 2.441443 5.614523 5.939144 11 12 13 14 15 11 O 0.000000 12 S 1.408204 0.000000 13 O 2.622634 1.407037 0.000000 14 C 5.785884 4.633266 4.129094 0.000000 15 H 6.444748 5.245541 4.481945 1.080388 0.000000 16 H 6.232329 5.052305 4.685222 1.080110 1.801114 17 C 4.834472 4.096757 4.532733 2.941569 4.021888 18 H 5.624510 4.706841 4.935724 2.698336 3.721781 19 H 4.912614 4.416724 5.125314 4.021047 5.101347 16 17 18 19 16 H 0.000000 17 C 2.699514 0.000000 18 H 2.079737 1.080038 0.000000 19 H 3.721620 1.079543 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985677 0.7156043 0.7004339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3481035812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128913119959E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195802 -0.000014381 0.000212045 2 6 -0.000202987 -0.000003959 0.000223780 3 6 -0.000126159 0.000006111 0.000146113 4 6 -0.000091660 0.000011261 0.000092916 5 6 -0.000074410 0.000008451 0.000069545 6 6 -0.000128765 0.000004402 0.000123725 7 1 -0.000021824 -0.000002275 0.000021062 8 1 -0.000022720 -0.000002598 0.000023604 9 1 -0.000001075 0.000003592 0.000001781 10 1 -0.000009902 0.000000551 0.000009127 11 8 -0.000076862 0.000036141 -0.000053303 12 16 0.000693612 -0.000000989 -0.000710854 13 8 0.000451098 -0.000076285 -0.000377650 14 6 -0.000078429 0.000018604 0.000076670 15 1 -0.000004309 0.000002776 0.000003826 16 1 -0.000007797 0.000001375 0.000008567 17 6 -0.000091836 0.000006827 0.000110984 18 1 0.000000487 0.000000738 0.000006232 19 1 -0.000010660 -0.000000344 0.000011830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710854 RMS 0.000170441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017170754 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 11.82387 # 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 0.352108 -0.393711 1.949128 2 6 0 -0.175350 0.783628 1.561245 3 6 0 -1.292903 0.865695 0.604672 4 6 0 -1.830767 -0.417973 0.079566 5 6 0 -1.190844 -1.659180 0.550529 6 6 0 -0.167788 -1.651601 1.426383 7 1 0 1.179130 -0.449246 2.657109 8 1 0 0.202240 1.730175 1.949422 9 1 0 -1.586202 -2.591368 0.144805 10 1 0 0.304009 -2.570377 1.771227 11 8 0 2.809142 0.639733 -0.333010 12 16 0 1.702246 0.371473 -1.160950 13 8 0 1.156947 -0.736578 -1.834968 14 6 0 -2.853421 -0.475705 -0.789784 15 1 0 -3.246868 -1.402530 -1.181466 16 1 0 -3.365345 0.394650 -1.173246 17 6 0 -1.780142 2.062905 0.237840 18 1 0 -2.597240 2.189680 -0.456955 19 1 0 -1.399778 3.000221 0.614909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874160 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 1.090086 2.134365 3.471673 3.962851 3.393876 8 H 2.129167 1.090508 2.188865 3.499145 3.922411 9 H 3.441268 3.922678 3.499827 2.188084 1.090823 10 H 2.184454 3.394588 3.964539 3.471574 2.134237 11 O 3.509014 3.537811 4.213916 4.776790 4.697397 12 S 3.475769 3.332505 3.511780 3.826786 3.927173 13 O 3.883903 3.952253 3.810628 3.562777 3.471874 14 C 4.217082 3.779592 2.485775 1.343475 2.441560 15 H 4.875547 4.662185 3.486131 2.136561 2.700539 16 H 4.918352 4.219574 2.770900 2.141220 3.452256 17 C 3.675590 2.441988 1.343607 2.486438 3.781397 18 H 4.600196 3.451908 2.140394 2.770414 4.219799 19 H 4.045741 2.703342 2.137224 3.486602 4.664528 6 7 8 9 10 6 C 0.000000 7 H 2.185070 0.000000 8 H 3.441932 2.490985 0.000000 9 H 2.130142 4.306672 5.013073 0.000000 10 H 1.088880 2.459638 4.305445 2.493710 0.000000 11 O 4.148227 3.575420 3.632423 5.476073 4.583482 12 S 3.779437 3.940153 3.710863 4.614902 4.382603 13 O 3.637113 4.501311 4.617136 3.858058 4.134605 14 C 3.675153 5.305020 4.658993 2.637296 4.573379 15 H 4.042728 5.935728 5.613612 2.435188 4.763506 16 H 4.601041 6.003002 4.925682 3.717379 5.561066 17 C 4.220175 4.573954 2.640088 4.659241 5.306813 18 H 4.919821 5.560783 3.720066 4.923692 6.003348 19 H 4.880137 4.766568 2.441394 5.614412 5.938983 11 12 13 14 15 11 O 0.000000 12 S 1.408073 0.000000 13 O 2.622949 1.406922 0.000000 14 C 5.789427 4.648610 4.152531 0.000000 15 H 6.447168 5.257493 4.501571 1.080379 0.000000 16 H 6.236213 5.067658 4.708362 1.080104 1.801099 17 C 4.838680 4.116380 4.556328 2.941509 4.021809 18 H 5.625537 4.720918 4.955384 2.698274 3.721680 19 H 4.917872 4.436952 5.148049 4.020982 5.101266 16 17 18 19 16 H 0.000000 17 C 2.699464 0.000000 18 H 2.079709 1.080028 0.000000 19 H 3.721552 1.079546 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936665 0.7105993 0.6953474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9552123725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.129746296005E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185753 -0.000011923 0.000200752 2 6 -0.000196077 -0.000001415 0.000215740 3 6 -0.000119020 0.000008316 0.000139723 4 6 -0.000082410 0.000013147 0.000085437 5 6 -0.000058430 0.000011456 0.000055608 6 6 -0.000112832 0.000009022 0.000108633 7 1 -0.000021414 -0.000002199 0.000019816 8 1 -0.000022888 -0.000003189 0.000022809 9 1 0.000001006 0.000004803 0.000000658 10 1 -0.000008155 0.000001237 0.000007544 11 8 -0.000084768 0.000031291 -0.000057948 12 16 0.000643839 -0.000014637 -0.000654832 13 8 0.000428573 -0.000078948 -0.000353397 14 6 -0.000073794 0.000019545 0.000073412 15 1 -0.000003707 0.000003070 0.000003534 16 1 -0.000007709 0.000001103 0.000008829 17 6 -0.000087233 0.000008854 0.000106062 18 1 0.000001305 0.000000821 0.000006271 19 1 -0.000010533 -0.000000356 0.000011350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654832 RMS 0.000159040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018507879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.12706 # 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 0.342835 -0.393866 1.959371 2 6 0 -0.185198 0.783519 1.572553 3 6 0 -1.298974 0.866087 0.611653 4 6 0 -1.834852 -0.417267 0.083752 5 6 0 -1.193735 -1.658510 0.552918 6 6 0 -0.173183 -1.651313 1.431672 7 1 0 1.167491 -0.449826 2.670015 8 1 0 0.189694 1.729760 1.964010 9 1 0 -1.586314 -2.590348 0.143736 10 1 0 0.299364 -2.570128 1.775410 11 8 0 2.808797 0.641792 -0.332973 12 16 0 1.712892 0.370657 -1.174283 13 8 0 1.173033 -0.739810 -1.848494 14 6 0 -2.857148 -0.474678 -0.786046 15 1 0 -3.249280 -1.401256 -1.179603 16 1 0 -3.370238 0.395724 -1.167821 17 6 0 -1.784545 2.063490 0.243239 18 1 0 -2.598636 2.190665 -0.454989 19 1 0 -1.405634 3.000589 0.622314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473311 0.000000 4 C 2.874163 2.525822 1.487563 0.000000 5 C 2.436900 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470001 1.346769 7 H 1.090048 2.134322 3.471589 3.962812 3.393878 8 H 2.129145 1.090483 2.188820 3.499126 3.922426 9 H 3.441319 3.922706 3.499779 2.188070 1.090812 10 H 2.184456 3.394540 3.964416 3.471512 2.134216 11 O 3.522555 3.551777 4.220948 4.781081 4.700686 12 S 3.504473 3.364269 3.536432 3.845772 3.943250 13 O 3.912639 3.983577 3.839537 3.589566 3.494622 14 C 4.217076 3.779598 2.485783 1.343478 2.441561 15 H 4.875579 4.662210 3.486135 2.136564 2.700569 16 H 4.918302 4.219540 2.770903 2.141215 3.452243 17 C 3.675520 2.441989 1.343608 2.486387 3.781301 18 H 4.600129 3.451908 2.140410 2.770364 4.219688 19 H 4.045638 2.703297 2.137192 3.486548 4.664431 6 7 8 9 10 6 C 0.000000 7 H 2.185056 0.000000 8 H 3.441906 2.491009 0.000000 9 H 2.130142 4.306665 5.013076 0.000000 10 H 1.088888 2.459602 4.305419 2.493702 0.000000 11 O 4.155058 3.592137 3.649589 5.476402 4.589005 12 S 3.799558 3.968536 3.743818 4.624877 4.398518 13 O 3.660960 4.527808 4.647679 3.873948 4.152836 14 C 3.675107 5.304969 4.658927 2.637342 4.573350 15 H 4.042729 5.935709 5.613564 2.435286 4.763532 16 H 4.600966 6.002910 4.925559 3.717418 5.561013 17 C 4.220027 4.573895 2.640085 4.659120 5.306660 18 H 4.919666 5.560716 3.720050 4.923551 6.003186 19 H 4.879979 4.766489 2.441357 5.614291 5.938816 11 12 13 14 15 11 O 0.000000 12 S 1.407950 0.000000 13 O 2.623233 1.406821 0.000000 14 C 5.792642 4.663752 4.176296 0.000000 15 H 6.449118 5.269047 4.521258 1.080371 0.000000 16 H 6.240031 5.083196 4.732237 1.080099 1.801085 17 C 4.842730 4.136075 4.580513 2.941462 4.021740 18 H 5.626209 4.734880 4.975443 2.698237 3.721599 19 H 4.923202 4.457523 5.171557 4.020927 5.101194 16 17 18 19 16 H 0.000000 17 C 2.699436 0.000000 18 H 2.079738 1.080019 0.000000 19 H 3.721502 1.079549 1.799949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888883 0.7056930 0.6903274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5685688457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000457 0.000046 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130525899111E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175268 -0.000009898 0.000188469 2 6 -0.000188080 0.000000713 0.000206299 3 6 -0.000111870 0.000010150 0.000132993 4 6 -0.000073975 0.000014670 0.000078440 5 6 -0.000044564 0.000014171 0.000043450 6 6 -0.000098127 0.000013292 0.000094680 7 1 -0.000020886 -0.000002169 0.000018405 8 1 -0.000022860 -0.000003870 0.000021741 9 1 0.000002795 0.000006059 -0.000000152 10 1 -0.000006600 0.000001950 0.000006120 11 8 -0.000090557 0.000027223 -0.000062008 12 16 0.000593131 -0.000027943 -0.000598507 13 8 0.000408319 -0.000079890 -0.000330855 14 6 -0.000069503 0.000020299 0.000070180 15 1 -0.000003191 0.000003362 0.000003294 16 1 -0.000007517 0.000000744 0.000009033 17 6 -0.000082860 0.000010638 0.000101219 18 1 0.000001985 0.000000898 0.000006372 19 1 -0.000010370 -0.000000399 0.000010826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598507 RMS 0.000147801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019901393 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.43024 # 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 0.333527 -0.393883 1.969676 2 6 0 -0.195272 0.783528 1.584118 3 6 0 -1.305108 0.866611 0.618734 4 6 0 -1.838804 -0.416423 0.087846 5 6 0 -1.196132 -1.657656 0.554832 6 6 0 -0.178184 -1.650846 1.436588 7 1 0 1.155671 -0.450279 2.683136 8 1 0 0.176611 1.729435 1.979171 9 1 0 -1.585597 -2.589110 0.141843 10 1 0 0.295352 -2.569668 1.778969 11 8 0 2.808159 0.643850 -0.333077 12 16 0 1.723292 0.369549 -1.187375 13 8 0 1.189428 -0.743368 -1.862137 14 6 0 -2.860900 -0.473546 -0.782210 15 1 0 -3.251576 -1.399871 -1.177784 16 1 0 -3.375449 0.396868 -1.161978 17 6 0 -1.789021 2.064205 0.248764 18 1 0 -2.599966 2.191787 -0.453026 19 1 0 -1.411701 3.001081 0.629987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874163 2.525847 1.487565 0.000000 5 C 2.436957 2.832053 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876879 2.469932 1.346758 7 H 1.090012 2.134284 3.471511 3.962771 3.393879 8 H 2.129130 1.090461 2.188777 3.499102 3.922442 9 H 3.441370 3.922734 3.499729 2.188058 1.090802 10 H 2.184460 3.394496 3.964295 3.471453 2.134198 11 O 3.536009 3.565914 4.227828 4.784937 4.703153 12 S 3.532880 3.396092 3.560942 3.864256 3.958267 13 O 3.941763 4.015654 3.869039 3.616562 3.516897 14 C 4.217058 3.779591 2.485790 1.343481 2.441567 15 H 4.875600 4.662223 3.486137 2.136566 2.700605 16 H 4.918235 4.219487 2.770903 2.141209 3.452235 17 C 3.675451 2.441994 1.343607 2.486340 3.781196 18 H 4.600061 3.451913 2.140425 2.770319 4.219567 19 H 4.045537 2.703258 2.137159 3.486497 4.664327 6 7 8 9 10 6 C 0.000000 7 H 2.185043 0.000000 8 H 3.441886 2.491040 0.000000 9 H 2.130145 4.306660 5.013081 0.000000 10 H 1.088896 2.459569 4.305400 2.493698 0.000000 11 O 4.161200 3.609068 3.667428 5.475643 4.593651 12 S 3.818742 3.996895 3.777370 4.633490 4.413298 13 O 3.684490 4.554838 4.679338 3.888890 4.170420 14 C 3.675060 5.304904 4.658843 2.637400 4.573324 15 H 4.042731 5.935676 5.613500 2.435404 4.763561 16 H 4.600889 6.002799 4.925411 3.717469 5.560960 17 C 4.219873 4.573839 2.640092 4.658986 5.306498 18 H 4.919502 5.560651 3.720045 4.923392 6.003010 19 H 4.879815 4.766414 2.441335 5.614156 5.938639 11 12 13 14 15 11 O 0.000000 12 S 1.407836 0.000000 13 O 2.623488 1.406733 0.000000 14 C 5.795560 4.678652 4.200500 0.000000 15 H 6.450636 5.280175 4.541129 1.080363 0.000000 16 H 6.243803 5.098878 4.756938 1.080094 1.801073 17 C 4.846649 4.155803 4.605380 2.941430 4.021682 18 H 5.626572 4.748724 4.996022 2.698231 3.721542 19 H 4.928615 4.478387 5.195907 4.020884 5.101132 16 17 18 19 16 H 0.000000 17 C 2.699437 0.000000 18 H 2.079837 1.080009 0.000000 19 H 3.721474 1.079554 1.799958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842495 0.7008811 0.6853759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1880775564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131253134878E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164386 -0.000008241 0.000175322 2 6 -0.000179122 0.000002447 0.000195675 3 6 -0.000104753 0.000011621 0.000125974 4 6 -0.000066304 0.000015856 0.000071881 5 6 -0.000032667 0.000016615 0.000032875 6 6 -0.000084550 0.000017203 0.000081767 7 1 -0.000020232 -0.000002173 0.000016861 8 1 -0.000022641 -0.000004617 0.000020443 9 1 0.000004302 0.000007326 -0.000000693 10 1 -0.000005223 0.000002680 0.000004838 11 8 -0.000094253 0.000023779 -0.000065397 12 16 0.000541659 -0.000040905 -0.000542603 13 8 0.000390032 -0.000079111 -0.000309391 14 6 -0.000065511 0.000020872 0.000066946 15 1 -0.000002756 0.000003646 0.000003100 16 1 -0.000007225 0.000000310 0.000009178 17 6 -0.000078718 0.000012188 0.000096454 18 1 0.000002523 0.000000970 0.000006507 19 1 -0.000010175 -0.000000467 0.000010265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542603 RMS 0.000136750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021365855 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 12.73343 # 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 0.324218 -0.393765 1.979990 2 6 0 -0.205543 0.783651 1.595888 3 6 0 -1.311305 0.867268 0.625906 4 6 0 -1.842639 -0.415436 0.091855 5 6 0 -1.198059 -1.656613 0.556292 6 6 0 -0.182790 -1.650194 1.441119 7 1 0 1.143725 -0.450608 2.696390 8 1 0 0.163044 1.729195 1.994827 9 1 0 -1.584105 -2.587643 0.139181 10 1 0 0.291968 -2.568991 1.781900 11 8 0 2.807248 0.645920 -0.333337 12 16 0 1.733400 0.368133 -1.200162 13 8 0 1.206216 -0.747249 -1.875948 14 6 0 -2.864693 -0.472306 -0.778269 15 1 0 -3.253784 -1.398369 -1.175992 16 1 0 -3.380981 0.398080 -1.155721 17 6 0 -1.793587 2.065053 0.254430 18 1 0 -2.601271 2.193052 -0.451020 19 1 0 -1.417987 3.001697 0.637930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874159 2.525868 1.487567 0.000000 5 C 2.437012 2.832091 2.527379 1.473671 0.000000 6 C 1.458100 2.438868 2.876758 2.469866 1.346748 7 H 1.089978 2.134250 3.471437 3.962727 3.393880 8 H 2.129121 1.090441 2.188736 3.499072 3.922458 9 H 3.441420 3.922761 3.499676 2.188050 1.090793 10 H 2.184465 3.394455 3.964175 3.471397 2.134181 11 O 3.549347 3.580194 4.234575 4.788393 4.704847 12 S 3.560849 3.427835 3.585233 3.882182 3.972176 13 O 3.971289 4.048503 3.899213 3.643881 3.538824 14 C 4.217026 3.779567 2.485795 1.343482 2.441578 15 H 4.875607 4.662221 3.486140 2.136568 2.700648 16 H 4.918150 4.219410 2.770900 2.141203 3.452231 17 C 3.675383 2.442004 1.343606 2.486294 3.781080 18 H 4.599991 3.451921 2.140440 2.770279 4.219431 19 H 4.045437 2.703226 2.137127 3.486448 4.664213 6 7 8 9 10 6 C 0.000000 7 H 2.185030 0.000000 8 H 3.441870 2.491078 0.000000 9 H 2.130149 4.306656 5.013087 0.000000 10 H 1.088905 2.459538 4.305388 2.493696 0.000000 11 O 4.166673 3.626145 3.685872 5.473863 4.597446 12 S 3.836899 4.025067 3.811360 4.640721 4.426863 13 O 3.707774 4.582377 4.712100 3.903036 4.187415 14 C 3.675011 5.304822 4.658739 2.637474 4.573298 15 H 4.042732 5.935627 5.613418 2.435545 4.763594 16 H 4.600807 6.002665 4.925234 3.717536 5.560906 17 C 4.219710 4.573786 2.640111 4.658834 5.306323 18 H 4.919327 5.560587 3.720049 4.923211 6.002817 19 H 4.879643 4.766344 2.441329 5.614006 5.938449 11 12 13 14 15 11 O 0.000000 12 S 1.407729 0.000000 13 O 2.623714 1.406658 0.000000 14 C 5.798216 4.693271 4.225257 0.000000 15 H 6.451766 5.290852 4.561304 1.080356 0.000000 16 H 6.247553 5.114662 4.782561 1.080090 1.801060 17 C 4.850473 4.175525 4.631023 2.941415 4.021638 18 H 5.626682 4.762449 5.017246 2.698261 3.721513 19 H 4.934131 4.499497 5.221170 4.020854 5.101082 16 17 18 19 16 H 0.000000 17 C 2.699471 0.000000 18 H 2.080018 1.079999 0.000000 19 H 3.721471 1.079560 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797677 0.6961594 0.6804947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8136749475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131929218094E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.74D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153208 -0.000006890 0.000161505 2 6 -0.000169365 0.000003809 0.000184128 3 6 -0.000097720 0.000012747 0.000118735 4 6 -0.000059349 0.000016718 0.000065717 5 6 -0.000022597 0.000018801 0.000023699 6 6 -0.000072011 0.000020750 0.000069828 7 1 -0.000019454 -0.000002204 0.000015225 8 1 -0.000022248 -0.000005411 0.000018962 9 1 0.000005539 0.000008575 -0.000001009 10 1 -0.000004013 0.000003424 0.000003686 11 8 -0.000095924 0.000020846 -0.000068010 12 16 0.000489768 -0.000053603 -0.000488034 13 8 0.000373441 -0.000076572 -0.000288451 14 6 -0.000061779 0.000021273 0.000063704 15 1 -0.000002389 0.000003918 0.000002938 16 1 -0.000006844 -0.000000189 0.000009268 17 6 -0.000074813 0.000013528 0.000091772 18 1 0.000002917 0.000001041 0.000006660 19 1 -0.000009950 -0.000000560 0.000009676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489768 RMS 0.000125959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022921635 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.03661 # 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 0.314943 -0.393510 1.990257 2 6 0 -0.215978 0.783888 1.607814 3 6 0 -1.317568 0.868060 0.633160 4 6 0 -1.846370 -0.414303 0.095782 5 6 0 -1.199541 -1.655373 0.557311 6 6 0 -0.187001 -1.649352 1.445248 7 1 0 1.131715 -0.450818 2.709686 8 1 0 0.149045 1.729035 2.010901 9 1 0 -1.581891 -2.585936 0.135801 10 1 0 0.289209 -2.568088 1.784193 11 8 0 2.806086 0.648016 -0.333768 12 16 0 1.743167 0.366394 -1.212581 13 8 0 1.223480 -0.751457 -1.889964 14 6 0 -2.868542 -0.470955 -0.774218 15 1 0 -3.255929 -1.396747 -1.174209 16 1 0 -3.386840 0.399362 -1.149056 17 6 0 -1.798264 2.066036 0.260252 18 1 0 -2.602600 2.194463 -0.448921 19 1 0 -1.424499 3.002439 0.646146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874151 2.525883 1.487569 0.000000 5 C 2.437067 2.832127 2.527330 1.473652 0.000000 6 C 1.458123 2.438837 2.876637 2.469800 1.346739 7 H 1.089944 2.134220 3.471367 3.962678 3.393881 8 H 2.129118 1.090423 2.188699 3.499037 3.922476 9 H 3.441470 3.922786 3.499617 2.188045 1.090784 10 H 2.184471 3.394417 3.964055 3.471343 2.134166 11 O 3.562536 3.594590 4.241214 4.791491 4.705813 12 S 3.588238 3.459361 3.609229 3.899497 3.984921 13 O 4.001210 4.082129 3.930129 3.671626 3.560513 14 C 4.216978 3.779524 2.485798 1.343482 2.441594 15 H 4.875599 4.662202 3.486141 2.136570 2.700700 16 H 4.918042 4.219308 2.770895 2.141196 3.452231 17 C 3.675313 2.442018 1.343604 2.486251 3.780951 18 H 4.599919 3.451934 2.140455 2.770243 4.219279 19 H 4.045339 2.703201 2.137095 3.486402 4.664087 6 7 8 9 10 6 C 0.000000 7 H 2.185017 0.000000 8 H 3.441858 2.491123 0.000000 9 H 2.130155 4.306654 5.013093 0.000000 10 H 1.088915 2.459510 4.305381 2.493698 0.000000 11 O 4.171495 3.643291 3.704854 5.471132 4.600408 12 S 3.853938 4.052887 3.845628 4.646547 4.439125 13 O 3.730860 4.610379 4.745945 3.916521 4.203860 14 C 3.674958 5.304720 4.658613 2.637565 4.573273 15 H 4.042733 5.935558 5.613313 2.435713 4.763632 16 H 4.600719 6.002503 4.925022 3.717620 5.560850 17 C 4.219537 4.573735 2.640142 4.658663 5.306132 18 H 4.919138 5.560523 3.720066 4.923003 6.002604 19 H 4.879460 4.766278 2.441343 5.613836 5.938242 11 12 13 14 15 11 O 0.000000 12 S 1.407630 0.000000 13 O 2.623912 1.406596 0.000000 14 C 5.800647 4.707566 4.250672 0.000000 15 H 6.452552 5.301047 4.581900 1.080349 0.000000 16 H 6.251309 5.130506 4.809197 1.080086 1.801049 17 C 4.854243 4.195206 4.657535 2.941419 4.021609 18 H 5.626602 4.776055 5.039240 2.698332 3.721515 19 H 4.939777 4.520809 5.247417 4.020840 5.101046 16 17 18 19 16 H 0.000000 17 C 2.699543 0.000000 18 H 2.080292 1.079989 0.000000 19 H 3.721498 1.079567 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754613 0.6915243 0.6756866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4453799652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132555559485E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141871 -0.000005781 0.000147243 2 6 -0.000158985 0.000004810 0.000171950 3 6 -0.000090860 0.000013539 0.000111381 4 6 -0.000053060 0.000017274 0.000059922 5 6 -0.000014202 0.000020745 0.000015746 6 6 -0.000060463 0.000023934 0.000058842 7 1 -0.000018561 -0.000002250 0.000013540 8 1 -0.000021705 -0.000006233 0.000017353 9 1 0.000006523 0.000009784 -0.000001142 10 1 -0.000002957 0.000004174 0.000002647 11 8 -0.000095737 0.000018290 -0.000069778 12 16 0.000437995 -0.000066145 -0.000435804 13 8 0.000358299 -0.000072181 -0.000267533 14 6 -0.000058272 0.000021516 0.000060453 15 1 -0.000002078 0.000004178 0.000002800 16 1 -0.000006388 -0.000000748 0.000009317 17 6 -0.000071139 0.000014655 0.000087186 18 1 0.000003171 0.000001111 0.000006800 19 1 -0.000009710 -0.000000672 0.000009079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437995 RMS 0.000115531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024619743 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.33979 # 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 0.305741 -0.393118 2.000419 2 6 0 -0.226545 0.784237 1.619845 3 6 0 -1.323899 0.868991 0.640485 4 6 0 -1.850013 -0.413019 0.099630 5 6 0 -1.200600 -1.653926 0.557902 6 6 0 -0.190808 -1.648314 1.448955 7 1 0 1.119705 -0.450909 2.722935 8 1 0 0.134666 1.728949 2.027318 9 1 0 -1.579005 -2.583976 0.131745 10 1 0 0.287080 -2.566951 1.785830 11 8 0 2.804697 0.650148 -0.334384 12 16 0 1.752546 0.364317 -1.224574 13 8 0 1.241291 -0.755992 -1.904206 14 6 0 -2.872464 -0.469490 -0.770053 15 1 0 -3.258037 -1.395002 -1.172422 16 1 0 -3.393033 0.400712 -1.141989 17 6 0 -1.803073 2.067157 0.266247 18 1 0 -2.604001 2.196027 -0.446679 19 1 0 -1.431253 3.003309 0.654645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874138 2.525891 1.487572 0.000000 5 C 2.437120 2.832163 2.527278 1.473636 0.000000 6 C 1.458146 2.438808 2.876515 2.469735 1.346731 7 H 1.089912 2.134194 3.471302 3.962625 3.393882 8 H 2.129122 1.090407 2.188664 3.498994 3.922494 9 H 3.441520 3.922811 3.499553 2.188042 1.090776 10 H 2.184478 3.394382 3.963933 3.471291 2.134154 11 O 3.575540 3.609074 4.247772 4.794269 4.706096 12 S 3.614905 3.490538 3.632858 3.916146 3.996448 13 O 4.031504 4.116525 3.961845 3.699885 3.582052 14 C 4.216910 3.779461 2.485800 1.343482 2.441615 15 H 4.875572 4.662165 3.486142 2.136571 2.700761 16 H 4.917908 4.219178 2.770887 2.141188 3.452236 17 C 3.675242 2.442038 1.343601 2.486210 3.780807 18 H 4.599843 3.451951 2.140470 2.770212 4.219106 19 H 4.045241 2.703185 2.137063 3.486359 4.663947 6 7 8 9 10 6 C 0.000000 7 H 2.185005 0.000000 8 H 3.441851 2.491177 0.000000 9 H 2.130163 4.306655 5.013101 0.000000 10 H 1.088925 2.459485 4.305380 2.493704 0.000000 11 O 4.175676 3.660426 3.724313 5.467511 4.602546 12 S 3.869763 4.080185 3.880020 4.650942 4.449996 13 O 3.753776 4.638781 4.780840 3.929464 4.219770 14 C 3.674901 5.304595 4.658460 2.637675 4.573248 15 H 4.042731 5.935465 5.613185 2.435911 4.763673 16 H 4.600624 6.002308 4.924773 3.717722 5.560790 17 C 4.219350 4.573686 2.640187 4.658469 5.305924 18 H 4.918931 5.560459 3.720097 4.922765 6.002367 19 H 4.879264 4.766218 2.441379 5.613644 5.938017 11 12 13 14 15 11 O 0.000000 12 S 1.407537 0.000000 13 O 2.624083 1.406546 0.000000 14 C 5.802892 4.721497 4.276840 0.000000 15 H 6.453037 5.310731 4.603019 1.080343 0.000000 16 H 6.255102 5.146370 4.836930 1.080083 1.801038 17 C 4.858005 4.214812 4.684996 2.941444 4.021597 18 H 5.626399 4.789549 5.062121 2.698448 3.721553 19 H 4.945585 4.542281 5.274708 4.020844 5.101025 16 17 18 19 16 H 0.000000 17 C 2.699656 0.000000 18 H 2.080669 1.079980 0.000000 19 H 3.721557 1.079575 1.799988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713500 0.6869734 0.6709549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0833273284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133133875401E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130540 -0.000004855 0.000132791 2 6 -0.000148203 0.000005459 0.000159443 3 6 -0.000084217 0.000014016 0.000103998 4 6 -0.000047404 0.000017543 0.000054484 5 6 -0.000007331 0.000022463 0.000008862 6 6 -0.000049851 0.000026759 0.000048766 7 1 -0.000017567 -0.000002308 0.000011847 8 1 -0.000021029 -0.000007077 0.000015656 9 1 0.000007270 0.000010933 -0.000001130 10 1 -0.000002052 0.000004931 0.000001716 11 8 -0.000093901 0.000016060 -0.000070658 12 16 0.000386975 -0.000078685 -0.000386848 13 8 0.000344375 -0.000065883 -0.000246267 14 6 -0.000054963 0.000021608 0.000057202 15 1 -0.000001824 0.000004424 0.000002684 16 1 -0.000005851 -0.000001358 0.000009321 17 6 -0.000067729 0.000015593 0.000082736 18 1 0.000003288 0.000001181 0.000006927 19 1 -0.000009448 -0.000000805 0.000008470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386975 RMS 0.000105582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026544093 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 13.64297 # 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 0.296652 -0.392588 2.010413 2 6 0 -0.237212 0.784698 1.631928 3 6 0 -1.330301 0.870061 0.647872 4 6 0 -1.853582 -0.411580 0.103400 5 6 0 -1.201255 -1.652266 0.558072 6 6 0 -0.194204 -1.647071 1.452212 7 1 0 1.107767 -0.450884 2.736039 8 1 0 0.119962 1.728932 2.044005 9 1 0 -1.575495 -2.581752 0.127054 10 1 0 0.285588 -2.565570 1.786788 11 8 0 2.803104 0.652326 -0.335193 12 16 0 1.761491 0.361888 -1.236087 13 8 0 1.259711 -0.760856 -1.918675 14 6 0 -2.876472 -0.467909 -0.765772 15 1 0 -3.260129 -1.393129 -1.170621 16 1 0 -3.399564 0.402130 -1.134526 17 6 0 -1.808041 2.068419 0.272434 18 1 0 -2.605529 2.197746 -0.444242 19 1 0 -1.438264 3.004307 0.663435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874120 2.525892 1.487574 0.000000 5 C 2.437172 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438780 2.876393 2.469670 1.346725 7 H 1.089880 2.134173 3.471241 3.962565 3.393883 8 H 2.129131 1.090394 2.188632 3.498945 3.922513 9 H 3.441571 3.922834 3.499483 2.188044 1.090768 10 H 2.184486 3.394348 3.963810 3.471241 2.134144 11 O 3.588316 3.623619 4.254276 4.796769 4.705737 12 S 3.640707 3.521234 3.656052 3.932077 4.006705 13 O 4.062122 4.151663 3.994399 3.728724 3.603504 14 C 4.216822 3.779376 2.485799 1.343480 2.441642 15 H 4.875526 4.662107 3.486142 2.136573 2.700832 16 H 4.917747 4.219016 2.770876 2.141179 3.452245 17 C 3.675168 2.442062 1.343597 2.486170 3.780645 18 H 4.599763 3.451972 2.140483 2.770185 4.218911 19 H 4.045143 2.703177 2.137031 3.486318 4.663791 6 7 8 9 10 6 C 0.000000 7 H 2.184995 0.000000 8 H 3.441848 2.491238 0.000000 9 H 2.130173 4.306657 5.013110 0.000000 10 H 1.088936 2.459462 4.305385 2.493714 0.000000 11 O 4.179222 3.677460 3.744184 5.463063 4.603863 12 S 3.884277 4.106792 3.914387 4.653885 4.459381 13 O 3.776523 4.667498 4.816732 3.941962 4.235135 14 C 3.674839 5.304444 4.658280 2.637804 4.573223 15 H 4.042727 5.935347 5.613030 2.436140 4.763717 16 H 4.600520 6.002078 4.924482 3.717844 5.560726 17 C 4.219149 4.573639 2.640248 4.658251 5.305696 18 H 4.918704 5.560395 3.720143 4.922494 6.002103 19 H 4.879055 4.766162 2.441439 5.613429 5.937770 11 12 13 14 15 11 O 0.000000 12 S 1.407452 0.000000 13 O 2.624226 1.406508 0.000000 14 C 5.804990 4.735024 4.303837 0.000000 15 H 6.453265 5.319872 4.624750 1.080337 0.000000 16 H 6.258964 5.162211 4.865827 1.080081 1.801028 17 C 4.861810 4.234317 4.713477 2.941493 4.021603 18 H 5.626147 4.802943 5.085997 2.698613 3.721628 19 H 4.951594 4.563879 5.303095 4.020865 5.101019 16 17 18 19 16 H 0.000000 17 C 2.699815 0.000000 18 H 2.081158 1.079971 0.000000 19 H 3.721651 1.079584 1.799999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674546 0.6825054 0.6663038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7277725006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.133666223527E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119378 -0.000004060 0.000118391 2 6 -0.000137185 0.000005768 0.000146881 3 6 -0.000077878 0.000014193 0.000096687 4 6 -0.000042331 0.000017545 0.000049388 5 6 -0.000001840 0.000023967 0.000002898 6 6 -0.000040162 0.000029225 0.000039623 7 1 -0.000016490 -0.000002368 0.000010192 8 1 -0.000020248 -0.000007923 0.000013923 9 1 0.000007805 0.000012006 -0.000001014 10 1 -0.000001287 0.000005694 0.000000881 11 8 -0.000090694 0.000014068 -0.000070642 12 16 0.000337456 -0.000091323 -0.000342032 13 8 0.000331410 -0.000057634 -0.000224356 14 6 -0.000051834 0.000021566 0.000053971 15 1 -0.000001607 0.000004656 0.000002578 16 1 -0.000005255 -0.000002017 0.000009299 17 6 -0.000064575 0.000016335 0.000078451 18 1 0.000003276 0.000001255 0.000007006 19 1 -0.000009184 -0.000000955 0.000007878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342032 RMS 0.000096236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028851350 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 13.94614 # 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 0.287720 -0.391919 2.020175 2 6 0 -0.247945 0.785269 1.644014 3 6 0 -1.336777 0.871272 0.655312 4 6 0 -1.857090 -0.409982 0.107092 5 6 0 -1.201525 -1.650383 0.557823 6 6 0 -0.197176 -1.645619 1.454992 7 1 0 1.095972 -0.450743 2.748902 8 1 0 0.104987 1.728980 2.060886 9 1 0 -1.571408 -2.579251 0.121760 10 1 0 0.284742 -2.563936 1.787038 11 8 0 2.801334 0.654554 -0.336203 12 16 0 1.769965 0.359095 -1.247073 13 8 0 1.278783 -0.766050 -1.933353 14 6 0 -2.880579 -0.466211 -0.761376 15 1 0 -3.262228 -1.391125 -1.168800 16 1 0 -3.406440 0.403616 -1.126673 17 6 0 -1.813196 2.069823 0.278831 18 1 0 -2.607243 2.199625 -0.441557 19 1 0 -1.445554 3.005433 0.672530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874095 2.525886 1.487576 0.000000 5 C 2.437223 2.832230 2.527161 1.473607 0.000000 6 C 1.458191 2.438754 2.876268 2.469604 1.346718 7 H 1.089851 2.134155 3.471183 3.962498 3.393884 8 H 2.129145 1.090382 2.188603 3.498887 3.922533 9 H 3.441622 3.922857 3.499405 2.188049 1.090761 10 H 2.184496 3.394317 3.963683 3.471193 2.134136 11 O 3.600816 3.638192 4.260755 4.799027 4.704774 12 S 3.665512 3.551333 3.678755 3.947248 4.015644 13 O 4.092989 4.187486 4.027799 3.758177 3.624904 14 C 4.216712 3.779267 2.485797 1.343476 2.441674 15 H 4.875459 4.662029 3.486142 2.136575 2.700914 16 H 4.917555 4.218822 2.770862 2.141169 3.452259 17 C 3.675091 2.442092 1.343591 2.486132 3.780465 18 H 4.599677 3.451999 2.140497 2.770161 4.218692 19 H 4.045044 2.703179 2.137000 3.486279 4.663618 6 7 8 9 10 6 C 0.000000 7 H 2.184985 0.000000 8 H 3.441849 2.491307 0.000000 9 H 2.130185 4.306662 5.013119 0.000000 10 H 1.088948 2.459443 4.305396 2.493728 0.000000 11 O 4.182133 3.694294 3.764401 5.457847 4.604352 12 S 3.897393 4.132543 3.948586 4.655357 4.467194 13 O 3.799075 4.696418 4.853547 3.954083 4.249920 14 C 3.674771 5.304266 4.658071 2.637953 4.573196 15 H 4.042720 5.935200 5.612848 2.436402 4.763765 16 H 4.600405 6.001810 4.924149 3.717986 5.560657 17 C 4.218931 4.573594 2.640326 4.658006 5.305446 18 H 4.918457 5.560331 3.720204 4.922188 6.001810 19 H 4.878829 4.766112 2.441524 5.613188 5.937501 11 12 13 14 15 11 O 0.000000 12 S 1.407374 0.000000 13 O 2.624341 1.406482 0.000000 14 C 5.806980 4.748114 4.331711 0.000000 15 H 6.453278 5.328448 4.647153 1.080332 0.000000 16 H 6.262928 5.177996 4.895933 1.080079 1.801018 17 C 4.865711 4.253706 4.743023 2.941565 4.021628 18 H 5.625926 4.816259 5.110956 2.698829 3.721743 19 H 4.957845 4.585580 5.332609 4.020907 5.101031 16 17 18 19 16 H 0.000000 17 C 2.700021 0.000000 18 H 2.081766 1.079962 0.000000 19 H 3.721781 1.079595 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637968 0.6781202 0.6617376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3791073906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.134154971050E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108546 -0.000003338 0.000104271 2 6 -0.000126133 0.000005736 0.000134515 3 6 -0.000071886 0.000014090 0.000089537 4 6 -0.000037808 0.000017289 0.000044634 5 6 0.000002402 0.000025284 -0.000002262 6 6 -0.000031359 0.000031338 0.000031385 7 1 -0.000015344 -0.000002422 0.000008607 8 1 -0.000019380 -0.000008763 0.000012194 9 1 0.000008144 0.000012991 -0.000000821 10 1 -0.000000660 0.000006461 0.000000135 11 8 -0.000086473 0.000012287 -0.000069815 12 16 0.000290264 -0.000104129 -0.000301947 13 8 0.000319128 -0.000047484 -0.000201642 14 6 -0.000048855 0.000021400 0.000050768 15 1 -0.000001428 0.000004875 0.000002482 16 1 -0.000004597 -0.000002717 0.000009251 17 6 -0.000061694 0.000016898 0.000074371 18 1 0.000003140 0.000001330 0.000007041 19 1 -0.000008915 -0.000001125 0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319128 RMS 0.000087611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031795675 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.24931 # 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 0.278989 -0.391108 2.029640 2 6 0 -0.258708 0.785949 1.656049 3 6 0 -1.343332 0.872625 0.662794 4 6 0 -1.860549 -0.408222 0.110702 5 6 0 -1.201428 -1.648271 0.557158 6 6 0 -0.199714 -1.643949 1.457262 7 1 0 1.084397 -0.450488 2.761422 8 1 0 0.089796 1.729086 2.077889 9 1 0 -1.566791 -2.576464 0.115894 10 1 0 0.284554 -2.562039 1.786547 11 8 0 2.799410 0.656840 -0.337412 12 16 0 1.777941 0.355924 -1.257497 13 8 0 1.298527 -0.771570 -1.948195 14 6 0 -2.884797 -0.464393 -0.756868 15 1 0 -3.264349 -1.388988 -1.166955 16 1 0 -3.413663 0.405166 -1.118442 17 6 0 -1.818570 2.071368 0.285460 18 1 0 -2.609204 2.201663 -0.438570 19 1 0 -1.453149 3.006685 0.681946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876140 2.469537 1.346713 7 H 1.089822 2.134140 3.471128 3.962424 3.393886 8 H 2.129165 1.090373 2.188578 3.498822 3.922553 9 H 3.441673 3.922878 3.499321 2.188057 1.090754 10 H 2.184506 3.394287 3.963553 3.471146 2.134131 11 O 3.612984 3.652758 4.267234 4.801081 4.703243 12 S 3.689198 3.580728 3.700925 3.961628 4.023234 13 O 4.124000 4.223910 4.062027 3.788250 3.646254 14 C 4.216579 3.779135 2.485794 1.343472 2.441713 15 H 4.875370 4.661928 3.486141 2.136577 2.701006 16 H 4.917332 4.218594 2.770846 2.141158 3.452277 17 C 3.675011 2.442127 1.343584 2.486096 3.780265 18 H 4.599585 3.452029 2.140509 2.770142 4.218448 19 H 4.044945 2.703190 2.136970 3.486242 4.663427 6 7 8 9 10 6 C 0.000000 7 H 2.184977 0.000000 8 H 3.441854 2.491383 0.000000 9 H 2.130199 4.306668 5.013129 0.000000 10 H 1.088960 2.459426 4.305411 2.493746 0.000000 11 O 4.184403 3.710824 3.784890 5.451922 4.604007 12 S 3.909032 4.157284 3.982487 4.655356 4.473357 13 O 3.821375 4.725403 4.891182 3.965873 4.264061 14 C 3.674696 5.304060 4.657832 2.638123 4.573168 15 H 4.042710 5.935024 5.612636 2.436699 4.763816 16 H 4.600281 6.001502 4.923771 3.718149 5.560582 17 C 4.218696 4.573550 2.640420 4.657734 5.305173 18 H 4.918186 5.560264 3.720282 4.921844 6.001487 19 H 4.878587 4.766068 2.441638 5.612921 5.937209 11 12 13 14 15 11 O 0.000000 12 S 1.407304 0.000000 13 O 2.624429 1.406466 0.000000 14 C 5.808899 4.760743 4.360483 0.000000 15 H 6.453117 5.336442 4.670265 1.080327 0.000000 16 H 6.267026 5.193699 4.927264 1.080077 1.801009 17 C 4.869764 4.272980 4.773658 2.941662 4.021673 18 H 5.625817 4.829538 5.137066 2.699096 3.721899 19 H 4.964385 4.607376 5.363261 4.020968 5.101060 16 17 18 19 16 H 0.000000 17 C 2.700277 0.000000 18 H 2.082495 1.079953 0.000000 19 H 3.721950 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603984 0.6738182 0.6572603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0378288128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndotherC=CSJ1815frozenIRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.134602713503E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098181 -0.000002642 0.000090625 2 6 -0.000115174 0.000005370 0.000122548 3 6 -0.000066298 0.000013730 0.000082617 4 6 -0.000033783 0.000016800 0.000040205 5 6 0.000005530 0.000026422 -0.000006724 6 6 -0.000023433 0.000033100 0.000024054 7 1 -0.000014150 -0.000002462 0.000007126 8 1 -0.000018442 -0.000009581 0.000010507 9 1 0.000008306 0.000013875 -0.000000584 10 1 -0.000000167 0.000007231 -0.000000528 11 8 -0.000081603 0.000010662 -0.000068309 12 16 0.000246214 -0.000116958 -0.000266882 13 8 0.000307208 -0.000035669 -0.000178137 14 6 -0.000046017 0.000021122 0.000047620 15 1 -0.000001276 0.000005082 0.000002389 16 1 -0.000003890 -0.000003453 0.000009186 17 6 -0.000059081 0.000017275 0.000070529 18 1 0.000002887 0.000001409 0.000007015 19 1 -0.000008650 -0.000001314 0.000006743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307208 RMS 0.000079802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035683104 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 14.55248 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55248 2 -0.01986 -14.24931 3 -0.01981 -13.94614 4 -0.01975 -13.64297 5 -0.01970 -13.33979 6 -0.01963 -13.03661 7 -0.01957 -12.73343 8 -0.01949 -12.43024 9 -0.01942 -12.12706 10 -0.01933 -11.82387 11 -0.01924 -11.52068 12 -0.01915 -11.21750 13 -0.01905 -10.91432 14 -0.01894 -10.61114 15 -0.01883 -10.30796 16 -0.01871 -10.00478 17 -0.01858 -9.70160 18 -0.01844 -9.39842 19 -0.01829 -9.09524 20 -0.01812 -8.79205 21 -0.01795 -8.48886 22 -0.01775 -8.18566 23 -0.01755 -7.88247 24 -0.01732 -7.57927 25 -0.01707 -7.27608 26 -0.01680 -6.97289 27 -0.01650 -6.66970 28 -0.01618 -6.36652 29 -0.01582 -6.06335 30 -0.01544 -5.76018 31 -0.01501 -5.45701 32 -0.01455 -5.15384 33 -0.01405 -4.85067 34 -0.01349 -4.54749 35 -0.01289 -4.24431 36 -0.01222 -3.94112 37 -0.01150 -3.63793 38 -0.01071 -3.33473 39 -0.00985 -3.03153 40 -0.00892 -2.72833 41 -0.00791 -2.42513 42 -0.00684 -2.12194 43 -0.00570 -1.81876 44 -0.00451 -1.51559 45 -0.00331 -1.21243 46 -0.00214 -0.90930 47 -0.00110 -0.60618 48 -0.00032 -0.30310 49 0.00000 0.00000 50 -0.00040 0.30316 51 -0.00175 0.60628 52 -0.00420 0.90945 53 -0.00769 1.21262 54 -0.01200 1.51579 55 -0.01675 1.81895 56 -0.02153 2.12204 57 -0.02593 2.42496 58 -0.02967 2.72750 59 -0.03263 3.02958 60 -0.03488 3.33158 61 -0.03652 3.63329 62 -0.03769 3.93446 63 -0.03852 4.23605 64 -0.03913 4.53809 65 -0.03957 4.83993 66 -0.03988 5.14160 67 -0.04011 5.44346 68 -0.04028 5.74574 69 -0.04040 6.04841 70 -0.04048 6.35101 71 -0.04052 6.65014 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278989 -0.391108 2.029640 2 6 0 -0.258708 0.785949 1.656049 3 6 0 -1.343332 0.872625 0.662794 4 6 0 -1.860549 -0.408222 0.110702 5 6 0 -1.201428 -1.648271 0.557158 6 6 0 -0.199714 -1.643949 1.457262 7 1 0 1.084397 -0.450488 2.761422 8 1 0 0.089796 1.729086 2.077889 9 1 0 -1.566791 -2.576464 0.115894 10 1 0 0.284554 -2.562039 1.786547 11 8 0 2.799410 0.656840 -0.337412 12 16 0 1.777941 0.355924 -1.257497 13 8 0 1.298527 -0.771570 -1.948195 14 6 0 -2.884797 -0.464393 -0.756868 15 1 0 -3.264349 -1.388988 -1.166955 16 1 0 -3.413663 0.405166 -1.118442 17 6 0 -1.818570 2.071368 0.285460 18 1 0 -2.609204 2.201663 -0.438570 19 1 0 -1.453149 3.006685 0.681946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874063 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876140 2.469537 1.346713 7 H 1.089822 2.134140 3.471128 3.962424 3.393886 8 H 2.129165 1.090373 2.188578 3.498822 3.922553 9 H 3.441673 3.922878 3.499321 2.188057 1.090754 10 H 2.184506 3.394287 3.963553 3.471146 2.134131 11 O 3.612984 3.652758 4.267234 4.801081 4.703243 12 S 3.689198 3.580728 3.700925 3.961628 4.023234 13 O 4.124000 4.223910 4.062027 3.788250 3.646254 14 C 4.216579 3.779135 2.485794 1.343472 2.441713 15 H 4.875370 4.661928 3.486141 2.136577 2.701006 16 H 4.917332 4.218594 2.770846 2.141158 3.452277 17 C 3.675011 2.442127 1.343584 2.486096 3.780265 18 H 4.599585 3.452029 2.140509 2.770142 4.218448 19 H 4.044945 2.703190 2.136970 3.486242 4.663427 6 7 8 9 10 6 C 0.000000 7 H 2.184977 0.000000 8 H 3.441854 2.491383 0.000000 9 H 2.130199 4.306668 5.013129 0.000000 10 H 1.088960 2.459426 4.305411 2.493746 0.000000 11 O 4.184403 3.710824 3.784890 5.451922 4.604007 12 S 3.909032 4.157284 3.982487 4.655356 4.473357 13 O 3.821375 4.725403 4.891182 3.965873 4.264061 14 C 3.674696 5.304060 4.657832 2.638123 4.573168 15 H 4.042710 5.935024 5.612636 2.436699 4.763816 16 H 4.600281 6.001502 4.923771 3.718149 5.560582 17 C 4.218696 4.573550 2.640420 4.657734 5.305173 18 H 4.918186 5.560264 3.720282 4.921844 6.001487 19 H 4.878587 4.766068 2.441638 5.612921 5.937209 11 12 13 14 15 11 O 0.000000 12 S 1.407304 0.000000 13 O 2.624429 1.406466 0.000000 14 C 5.808899 4.760743 4.360483 0.000000 15 H 6.453117 5.336442 4.670265 1.080327 0.000000 16 H 6.267026 5.193699 4.927264 1.080077 1.801009 17 C 4.869764 4.272980 4.773658 2.941662 4.021673 18 H 5.625817 4.829538 5.137066 2.699096 3.721899 19 H 4.964385 4.607376 5.363261 4.020968 5.101060 16 17 18 19 16 H 0.000000 17 C 2.700277 0.000000 18 H 2.082495 1.079953 0.000000 19 H 3.721950 1.079607 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603984 0.6738182 0.6572603 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03805 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122177 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150295 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157358 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848654 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.576790 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855458 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.568624 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349399 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843014 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374980 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.842378 Mulliken charges: 1 1 C -0.122177 2 C -0.195161 3 C 0.060943 4 C 0.045846 5 C -0.150295 6 C -0.157358 7 H 0.150763 8 H 0.155765 9 H 0.153656 10 H 0.151346 11 O -0.576790 12 S 1.144542 13 O -0.568624 14 C -0.349399 15 H 0.158216 16 H 0.156986 17 C -0.374980 18 H 0.159097 19 H 0.157622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C -0.039396 3 C 0.060943 4 C 0.045846 5 C 0.003361 6 C -0.006012 11 O -0.576790 12 S 1.144542 13 O -0.568624 14 C -0.034196 17 C -0.058261 APT charges: 1 1 C -0.122177 2 C -0.195161 3 C 0.060943 4 C 0.045846 5 C -0.150295 6 C -0.157358 7 H 0.150763 8 H 0.155765 9 H 0.153656 10 H 0.151346 11 O -0.576790 12 S 1.144542 13 O -0.568624 14 C -0.349399 15 H 0.158216 16 H 0.156986 17 C -0.374980 18 H 0.159097 19 H 0.157622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C -0.039396 3 C 0.060943 4 C 0.045846 5 C 0.003361 6 C -0.006012 11 O -0.576790 12 S 1.144542 13 O -0.568624 14 C -0.034196 17 C -0.058261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0534 Y= 0.8418 Z= -0.3463 Tot= 1.3922 N-N= 3.270378288128D+02 E-N=-5.827076560805D+02 KE=-3.416342991311D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.868 4.320 93.115 49.889 11.143 61.114 This type of calculation cannot be archived. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:40:05 2018.