Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4296. 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 01-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=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=150,44=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=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65611 -0.7301 -0.64516 C 0.65594 0.72975 -0.64542 C 1.80143 1.41364 -0.05901 C 2.8527 0.72426 0.44635 C 2.85288 -0.72372 0.44657 C 1.80179 -1.41353 -0.05857 C -0.48504 -1.41356 -0.99059 C -0.48534 1.41283 -0.99117 H 1.78355 2.50338 -0.05934 H 3.71937 1.23227 0.86811 H 3.71969 -1.23138 0.86848 H 1.78418 -2.50327 -0.05855 H -0.60134 -2.46589 -0.75792 H -1.17763 1.09168 -1.76367 S -1.81072 -0.00006 0.37049 H -1.17749 -1.0928 -1.7631 H -0.60191 2.46521 -0.75886 O -3.1257 0.0001 -0.1804 O -1.42176 0.00045 1.74027 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656108 -0.730102 -0.645156 2 6 0 0.655940 0.729746 -0.645421 3 6 0 1.801432 1.413640 -0.059011 4 6 0 2.852696 0.724261 0.446347 5 6 0 2.852882 -0.723723 0.446569 6 6 0 1.801787 -1.413525 -0.058565 7 6 0 -0.485040 -1.413561 -0.990590 8 6 0 -0.485341 1.412829 -0.991168 9 1 0 1.783552 2.503384 -0.059335 10 1 0 3.719373 1.232271 0.868105 11 1 0 3.719690 -1.231382 0.868481 12 1 0 1.784182 -2.503274 -0.058548 13 1 0 -0.601340 -2.465892 -0.757922 14 1 0 -1.177633 1.091676 -1.763669 15 16 0 -1.810720 -0.000063 0.370493 16 1 0 -1.177492 -1.092799 -1.763100 17 1 0 -0.601906 2.465211 -0.758861 18 8 0 -3.125697 0.000098 -0.180404 19 8 0 -1.421764 0.000454 1.740270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500193 1.457306 0.000000 4 C 2.851587 2.453105 1.354912 0.000000 5 C 2.453104 2.851591 2.435052 1.447984 0.000000 6 C 1.457304 2.500195 2.827165 2.435051 1.354912 7 C 1.374285 2.452497 3.753513 4.216106 3.699057 8 C 2.452506 1.374287 2.469463 3.699063 4.216121 9 H 3.474154 2.181925 1.089891 2.136367 3.437095 10 H 3.940109 3.453681 2.137975 1.089533 2.180461 11 H 3.453681 3.940112 3.396483 2.180462 1.089534 12 H 2.181925 3.474157 3.916952 3.437095 2.136367 13 H 2.146359 3.435915 4.616553 4.853628 4.051864 14 H 2.816479 2.177949 3.447368 4.611151 4.942254 15 S 2.765816 2.765703 3.902649 4.719942 4.720027 16 H 2.177943 2.816443 4.249723 4.942244 4.611157 17 H 3.435921 2.146365 2.715074 4.051877 4.853650 18 O 3.879592 3.879356 5.127323 6.054619 6.054785 19 O 3.246771 3.246574 3.952657 4.524284 4.524455 6 7 8 9 10 6 C 0.000000 7 C 2.469463 0.000000 8 C 3.753529 2.826390 0.000000 9 H 3.916952 4.621277 2.684306 0.000000 10 H 3.396482 5.303986 4.600991 2.494650 0.000000 11 H 2.137976 4.600988 5.304002 4.307894 2.463653 12 H 1.089891 2.684315 4.621296 5.006658 4.307894 13 H 2.715068 1.084002 3.887459 5.556027 5.915144 14 H 4.249748 2.711743 1.085894 3.696795 5.561175 15 S 3.902842 2.368111 2.367913 4.401226 5.687547 16 H 3.447377 1.085887 2.711664 4.960154 6.025652 17 H 4.616573 3.887445 1.084003 2.486203 4.779185 18 O 5.127697 3.102886 3.102358 5.511971 7.033676 19 O 3.953027 3.214730 3.214412 4.447166 5.358109 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.779174 2.486209 0.000000 14 H 6.025661 4.960187 3.741648 0.000000 15 S 5.687669 4.401529 2.969214 2.479383 0.000000 16 H 5.561188 3.696816 1.796585 2.184475 2.479369 17 H 5.915170 5.556051 4.931103 1.796580 2.968880 18 O 7.033920 5.512589 3.575893 2.737375 1.425711 19 O 5.358357 4.447751 3.605124 3.678037 1.423930 16 17 18 19 16 H 0.000000 17 H 3.741555 0.000000 18 O 2.737673 3.575041 0.000000 19 O 3.678107 3.604560 2.567562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052478 0.7011401 0.6546590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7128863275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174132301E-02 A.U. after 22 cycles NFock= 21 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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.89D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948849 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172190 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412570 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844517 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824287 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824306 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834109 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C 0.051151 2 C 0.051252 3 C -0.172190 4 C -0.125492 5 C -0.125532 6 C -0.172149 7 C -0.412570 8 C -0.412681 9 H 0.155490 10 H 0.150226 11 H 0.150228 12 H 0.155483 13 H 0.165877 14 H 0.175713 15 S 1.340389 16 H 0.175694 17 H 0.165891 18 O -0.672875 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051151 2 C 0.051252 3 C -0.016700 4 C 0.024734 5 C 0.024696 6 C -0.016666 7 C -0.070999 8 C -0.071077 15 S 1.340389 18 O -0.672875 19 O -0.643906 APT charges: 1 1 C 0.051151 2 C 0.051252 3 C -0.172190 4 C -0.125492 5 C -0.125532 6 C -0.172149 7 C -0.412570 8 C -0.412681 9 H 0.155490 10 H 0.150226 11 H 0.150228 12 H 0.155483 13 H 0.165877 14 H 0.175713 15 S 1.340389 16 H 0.175694 17 H 0.165891 18 O -0.672875 19 O -0.643906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051151 2 C 0.051252 3 C -0.016700 4 C 0.024734 5 C 0.024696 6 C -0.016666 7 C -0.070999 8 C -0.071077 15 S 1.340389 18 O -0.672875 19 O -0.643906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377128863275D+02 E-N=-6.035246294100D+02 KE=-3.434128246414D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.065 0.004 83.334 27.281 0.001 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006926 -0.000002790 -0.000003934 2 6 0.000001540 0.000002268 -0.000003102 3 6 0.000000548 -0.000000743 -0.000000055 4 6 -0.000000630 0.000001024 -0.000000615 5 6 -0.000001491 -0.000002269 -0.000000575 6 6 0.000002155 0.000000455 0.000003027 7 6 0.000009472 0.000001151 -0.000000962 8 6 0.000004228 -0.000000219 0.000001662 9 1 0.000000013 0.000000363 -0.000000103 10 1 0.000000290 0.000000256 0.000000495 11 1 0.000000155 -0.000000017 -0.000000150 12 1 0.000000185 0.000000046 -0.000000512 13 1 -0.000000268 0.000000270 0.000001215 14 1 -0.000000153 -0.000000604 0.000001871 15 16 -0.000007272 0.000008503 0.000000616 16 1 -0.000001594 -0.000000223 0.000000574 17 1 0.000001835 0.000001518 -0.000001100 18 8 -0.000004814 -0.000005620 -0.000001872 19 8 0.000002726 -0.000003369 0.000003518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009472 RMS 0.000002830 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 0.2444 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 0.701790 -0.727307 -0.663378 2 6 0 0.701624 0.726943 -0.663643 3 6 0 1.843764 1.412956 -0.080492 4 6 0 2.896636 0.723070 0.425932 5 6 0 2.896821 -0.722542 0.426154 6 6 0 1.844117 -1.412851 -0.080045 7 6 0 -0.453814 -1.404874 -0.998085 8 6 0 -0.454114 1.404136 -0.998658 9 1 0 1.826161 2.502568 -0.080666 10 1 0 3.762465 1.232673 0.847434 11 1 0 3.762782 -1.231794 0.847810 12 1 0 1.826789 -2.502468 -0.079878 13 1 0 -0.572010 -2.455559 -0.758129 14 1 0 -1.125843 1.094640 -1.794767 15 16 0 -1.758933 -0.000065 0.341471 16 1 0 -1.125702 -1.095770 -1.794202 17 1 0 -0.572569 2.454876 -0.759069 18 8 0 -3.080152 0.000089 -0.198821 19 8 0 -1.379273 0.000445 1.716081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454250 0.000000 3 C 2.494912 1.454360 0.000000 4 C 2.847374 2.450564 1.356815 0.000000 5 C 2.450564 2.847377 2.434332 1.445612 0.000000 6 C 1.454359 2.494915 2.825808 2.434331 1.356816 7 C 1.380778 2.447761 3.749801 4.216810 3.704159 8 C 2.447769 1.380780 2.474540 3.704164 4.216825 9 H 3.469273 2.181121 1.089754 2.137562 3.435770 10 H 3.935964 3.450778 2.138917 1.089505 2.179376 11 H 3.450778 3.935966 3.396922 2.179377 1.089505 12 H 2.181122 3.469276 3.915461 3.435769 2.137562 13 H 2.149046 3.429197 4.610918 4.851514 4.054462 14 H 2.817760 2.180430 3.443636 4.609761 4.941301 15 S 2.755677 2.755564 3.892828 4.712152 4.712238 16 H 2.180425 2.817724 4.248322 4.941293 4.609769 17 H 3.429204 2.149052 2.717486 4.054474 4.851536 18 O 3.879175 3.878943 5.123977 6.052686 6.052850 19 O 3.243805 3.243612 3.951054 4.524386 4.524556 6 7 8 9 10 6 C 0.000000 7 C 2.474541 0.000000 8 C 3.749818 2.809010 0.000000 9 H 3.915460 4.616064 2.692382 0.000000 10 H 3.396921 5.304678 4.606192 2.494650 0.000000 11 H 2.138918 4.606189 5.304694 4.307903 2.464467 12 H 1.089754 2.692391 4.616083 5.005036 4.307903 13 H 2.717482 1.084200 3.868979 5.549162 5.913422 14 H 4.248346 2.708116 1.086645 3.692523 5.558402 15 S 3.893021 2.339067 2.338862 4.392525 5.679919 16 H 3.443647 1.086637 2.708034 4.959611 6.024456 17 H 4.610939 3.868967 1.084200 2.493273 4.781962 18 O 5.124347 3.083892 3.083368 5.508926 7.031026 19 O 3.951420 3.193446 3.193129 4.445642 5.358209 11 12 13 14 15 11 H 0.000000 12 H 2.494652 0.000000 13 H 4.781952 2.493283 0.000000 14 H 6.024463 4.959643 3.739687 0.000000 15 S 5.680042 4.392830 2.940639 2.482478 0.000000 16 H 5.558418 3.692548 1.796956 2.190410 2.482469 17 H 5.913448 5.549187 4.910436 1.796949 2.940304 18 O 7.031267 5.509538 3.554407 2.750346 1.427423 19 O 5.358455 4.446221 3.578456 3.686128 1.426076 16 17 18 19 16 H 0.000000 17 H 3.739592 0.000000 18 O 2.750640 3.553565 0.000000 19 O 3.686200 3.577900 2.561218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207049 0.7029937 0.6561119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0038083439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.082132 -0.000009 -0.037862 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369979780794E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-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 0.001041048 0.000970003 0.000634481 2 6 0.001049965 -0.000969926 0.000635594 3 6 -0.000522377 -0.000140353 -0.000493410 4 6 0.000230668 -0.000526292 -0.000003339 5 6 0.000229590 0.000525058 -0.000003471 6 6 -0.000521086 0.000139804 -0.000490083 7 6 -0.003545598 0.002005754 0.002773403 8 6 -0.003550506 -0.002004371 0.002777276 9 1 -0.000018197 -0.000016287 -0.000015659 10 1 -0.000014679 0.000004884 -0.000003980 11 1 -0.000014814 -0.000004662 -0.000004636 12 1 -0.000018062 0.000016691 -0.000016040 13 1 -0.000221701 0.000203111 0.000295711 14 1 0.000363303 0.000211676 -0.000126048 15 16 0.005021033 0.000009809 -0.005395689 16 1 0.000361919 -0.000212425 -0.000127395 17 1 -0.000219451 -0.000201131 0.000293378 18 8 0.000661903 -0.000006773 0.000505431 19 8 -0.000312959 -0.000004570 -0.001235524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005395689 RMS 0.001405537 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 = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055009908 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704755 -0.723988 -0.661132 2 6 0 0.704600 0.723627 -0.661398 3 6 0 1.842303 1.412200 -0.082204 4 6 0 2.897252 0.721452 0.425765 5 6 0 2.897435 -0.720926 0.425985 6 6 0 1.842650 -1.412095 -0.081748 7 6 0 -0.466931 -1.396036 -0.985872 8 6 0 -0.467227 1.395304 -0.986434 9 1 0 1.825189 2.501647 -0.081622 10 1 0 3.761804 1.233119 0.847274 11 1 0 3.762125 -1.232243 0.847634 12 1 0 1.825812 -2.501546 -0.080834 13 1 0 -0.583900 -2.445983 -0.741434 14 1 0 -1.115036 1.100074 -1.807793 15 16 0 -1.750995 -0.000048 0.332942 16 1 0 -1.114900 -1.101220 -1.807246 17 1 0 -0.584411 2.445330 -0.742428 18 8 0 -3.078159 0.000065 -0.197219 19 8 0 -1.380297 0.000430 1.712324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447614 0.000000 3 C 2.488468 1.450506 0.000000 4 C 2.842127 2.447376 1.359441 0.000000 5 C 2.447382 2.842122 2.433471 1.442378 0.000000 6 C 1.450511 2.488465 2.824295 2.433471 1.359441 7 C 1.389228 2.443510 3.746381 4.218318 3.710535 8 C 2.443514 1.389236 2.480292 3.710539 4.218330 9 H 3.463513 2.180187 1.089582 2.139124 3.433999 10 H 3.930789 3.447053 2.140206 1.089460 2.177822 11 H 3.447058 3.930784 3.397557 2.177821 1.089460 12 H 2.180190 3.463511 3.913781 3.433998 2.139123 13 H 2.152288 3.422435 4.605064 4.849063 4.056893 14 H 2.820225 2.183348 3.438159 4.607666 4.940215 15 S 2.746448 2.746337 3.883115 4.704825 4.704915 16 H 2.183352 2.820215 4.247129 4.940226 4.607687 17 H 3.422445 2.152296 2.718860 4.056896 4.849084 18 O 3.879421 3.879210 5.120381 6.050954 6.051110 19 O 3.241221 3.241044 3.949503 4.524658 4.524822 6 7 8 9 10 6 C 0.000000 7 C 2.480295 0.000000 8 C 3.746395 2.791340 0.000000 9 H 3.913781 4.611228 2.701454 0.000000 10 H 3.397557 5.306136 4.612320 2.494492 0.000000 11 H 2.140206 4.612319 5.306150 4.307804 2.465362 12 H 1.089581 2.701466 4.611245 5.003193 4.307803 13 H 2.718870 1.084352 3.850860 5.542391 5.911423 14 H 4.247132 2.706688 1.086945 3.686326 5.554337 15 S 3.883314 2.310168 2.309939 4.383998 5.672407 16 H 3.438181 1.086939 2.706630 4.960096 6.023110 17 H 4.605089 3.850865 1.084354 2.499202 4.783952 18 O 5.120732 3.064243 3.063742 5.505824 7.028264 19 O 3.949849 3.172478 3.172170 4.444038 5.358082 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783956 2.499238 0.000000 14 H 6.023097 4.960105 3.740821 0.000000 15 S 5.672540 4.384319 2.915303 2.489469 0.000000 16 H 5.554361 3.686353 1.796192 2.201294 2.489498 17 H 5.911448 5.542424 4.891312 1.796184 2.914998 18 O 7.028498 5.506409 3.535626 2.767276 1.429138 19 O 5.358327 4.444596 3.555293 3.697405 1.428326 16 17 18 19 16 H 0.000000 17 H 3.740758 0.000000 18 O 2.767563 3.534876 0.000000 19 O 3.697492 3.554825 2.555209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359812 0.7046995 0.6575218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2781490862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000056 0.000000 0.000048 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263529714141E-02 A.U. after 17 cycles NFock= 16 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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002108556 0.001977328 0.001447788 2 6 0.002110511 -0.001976070 0.001447911 3 6 -0.001055737 -0.000385878 -0.001121373 4 6 0.000485519 -0.001130095 -0.000035881 5 6 0.000484551 0.001129747 -0.000036419 6 6 -0.001057504 0.000385372 -0.001120006 7 6 -0.008000932 0.004964958 0.006703881 8 6 -0.007999343 -0.004962627 0.006707003 9 1 -0.000045771 -0.000042715 -0.000039346 10 1 -0.000035988 0.000017538 -0.000003928 11 1 -0.000035986 -0.000017638 -0.000004041 12 1 -0.000045984 0.000042700 -0.000039188 13 1 -0.000536883 0.000453982 0.000726481 14 1 0.000713605 0.000392736 -0.000447807 15 16 0.011914162 0.000009009 -0.012771018 16 1 0.000713736 -0.000392802 -0.000447721 17 1 -0.000536256 -0.000453243 0.000726192 18 8 0.001568216 -0.000007112 0.001177050 19 8 -0.000748471 -0.000005191 -0.002869577 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771018 RMS 0.003291818 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 = 0.000005565 at pt 69 Maximum DWI gradient std dev = 0.025462710 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 0.708158 -0.720626 -0.658639 2 6 0 0.708006 0.720267 -0.658905 3 6 0 1.840660 1.411467 -0.084108 4 6 0 2.898014 0.719574 0.425659 5 6 0 2.898195 -0.719048 0.425879 6 6 0 1.841004 -1.411363 -0.083652 7 6 0 -0.480474 -1.387271 -0.973907 8 6 0 -0.480768 1.386542 -0.974463 9 1 0 1.824246 2.500737 -0.082406 10 1 0 3.761049 1.233583 0.847282 11 1 0 3.761369 -1.232709 0.847641 12 1 0 1.824865 -2.500637 -0.081615 13 1 0 -0.594797 -2.436946 -0.726337 14 1 0 -1.102954 1.106856 -1.821061 15 16 0 -1.743232 -0.000043 0.324617 16 1 0 -1.102819 -1.108003 -1.820517 17 1 0 -0.595297 2.436303 -0.727337 18 8 0 -3.076120 0.000057 -0.195711 19 8 0 -1.381254 0.000424 1.708642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440893 0.000000 3 C 2.481626 1.446048 0.000000 4 C 2.836432 2.443852 1.362562 0.000000 5 C 2.443858 2.836426 2.432603 1.438621 0.000000 6 C 1.446053 2.481623 2.822831 2.432603 1.362562 7 C 1.398805 2.439965 3.743306 4.220398 3.717704 8 C 2.439968 1.398815 2.486439 3.717708 4.220409 9 H 3.457583 2.179086 1.089395 2.140946 3.432016 10 H 3.925159 3.442842 2.141734 1.089404 2.175974 11 H 3.442848 3.925153 3.398374 2.175973 1.089404 12 H 2.179089 3.457580 3.912136 3.432015 2.140945 13 H 2.155928 3.416114 4.599368 4.846693 4.059527 14 H 2.823304 2.186238 3.431422 4.604941 4.938811 15 S 2.737762 2.737651 3.873461 4.697789 4.697879 16 H 2.186243 2.823297 4.245812 4.938826 4.604964 17 H 3.416126 2.155936 2.719912 4.059529 4.846713 18 O 3.880006 3.879802 5.116568 6.049304 6.049457 19 O 3.238761 3.238590 3.947876 4.524970 4.525130 6 7 8 9 10 6 C 0.000000 7 C 2.486443 0.000000 8 C 3.743320 2.773813 0.000000 9 H 3.912137 4.606855 2.711141 0.000000 10 H 3.398375 5.308118 4.619000 2.494234 0.000000 11 H 2.141734 4.618999 5.308132 4.307674 2.466292 12 H 1.089395 2.711154 4.606873 5.001374 4.307674 13 H 2.719924 1.084518 3.833227 5.535984 5.909522 14 H 4.245811 2.706625 1.087229 3.678903 5.549292 15 S 3.873662 2.281473 2.281237 4.375668 5.664991 16 H 3.431446 1.087222 2.706568 4.961023 6.021411 17 H 4.599395 3.833236 1.084521 2.504850 4.785782 18 O 5.116911 3.044281 3.043789 5.502711 7.025404 19 O 3.948216 3.151693 3.151389 4.442370 5.357788 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 4.785788 2.504892 0.000000 14 H 6.021393 4.961028 3.743685 0.000000 15 S 5.665126 4.375992 2.891695 2.497822 0.000000 16 H 5.549319 3.678932 1.794827 2.214860 2.497860 17 H 5.909547 5.536019 4.873249 1.794819 2.891391 18 O 7.025635 5.503285 3.518169 2.785705 1.430850 19 O 5.358032 4.442918 3.533894 3.709508 1.430579 16 17 18 19 16 H 0.000000 17 H 3.743625 0.000000 18 O 2.785985 3.517443 0.000000 19 O 3.709596 3.533445 2.549340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511038 0.7063328 0.6588864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5425012386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608475649642E-03 A.U. after 17 cycles NFock= 16 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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 0.003434638 0.003030352 0.002538646 2 6 0.003436694 -0.003028065 0.002539251 3 6 -0.001727006 -0.000671985 -0.001965890 4 6 0.000844176 -0.001955579 -0.000062997 5 6 0.000842993 0.001955289 -0.000063696 6 6 -0.001729140 0.000671013 -0.001964507 7 6 -0.013398042 0.008530710 0.011345487 8 6 -0.013395646 -0.008527161 0.011350245 9 1 -0.000077520 -0.000073223 -0.000057657 10 1 -0.000066504 0.000036062 0.000007020 11 1 -0.000066538 -0.000036179 0.000006951 12 1 -0.000077789 0.000073195 -0.000057448 13 1 -0.000859988 0.000736073 0.001165957 14 1 0.001153876 0.000664817 -0.000858414 15 16 0.019851348 0.000009440 -0.021301502 16 1 0.001153960 -0.000664749 -0.000858644 17 1 -0.000859215 -0.000735300 0.001165666 18 8 0.002718544 -0.000008226 0.001878306 19 8 -0.001178840 -0.000006486 -0.004806773 ------------------------------------------------------------------- Cartesian Forces: Max 0.021301502 RMS 0.005515684 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010986095 at pt 15 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # 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 0.711693 -0.717518 -0.655946 2 6 0 0.711543 0.717162 -0.656211 3 6 0 1.838916 1.410770 -0.086164 4 6 0 2.898882 0.717533 0.425580 5 6 0 2.899062 -0.717007 0.425799 6 6 0 1.839258 -1.410667 -0.085706 7 6 0 -0.494234 -1.378466 -0.962046 8 6 0 -0.494526 1.377741 -0.962597 9 1 0 1.823345 2.499862 -0.083055 10 1 0 3.760211 1.234080 0.847437 11 1 0 3.760530 -1.233207 0.847795 12 1 0 1.823961 -2.499762 -0.082262 13 1 0 -0.605132 -2.428196 -0.712226 14 1 0 -1.090145 1.114582 -1.833781 15 16 0 -1.735578 -0.000040 0.316394 16 1 0 -1.090009 -1.115729 -1.833240 17 1 0 -0.605624 2.427562 -0.713229 18 8 0 -3.073984 0.000052 -0.194301 19 8 0 -1.382125 0.000419 1.704916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434680 0.000000 3 C 2.474852 1.441186 0.000000 4 C 2.830700 2.440230 1.366011 0.000000 5 C 2.440237 2.830693 2.431758 1.434540 0.000000 6 C 1.441191 2.474848 2.821437 2.431758 1.366011 7 C 1.408833 2.437025 3.740400 4.222789 3.725332 8 C 2.437029 1.408843 2.492825 3.725336 4.222801 9 H 3.451885 2.177758 1.089208 2.142939 3.429919 10 H 3.919484 3.438392 2.143409 1.089345 2.173958 11 H 3.438398 3.919477 3.399337 2.173957 1.089345 12 H 2.177762 3.451882 3.910562 3.429919 2.142938 13 H 2.159540 3.410285 4.593798 4.844411 4.062344 14 H 2.826748 2.188765 3.423637 4.601597 4.937022 15 S 2.729351 2.729238 3.863864 4.690954 4.691044 16 H 2.188772 2.826743 4.244299 4.937040 4.601622 17 H 3.410298 2.159548 2.720818 4.062344 4.844431 18 O 3.880641 3.880441 5.112574 6.047657 6.047807 19 O 3.236229 3.236061 3.946158 4.525259 4.525417 6 7 8 9 10 6 C 0.000000 7 C 2.492829 0.000000 8 C 3.740415 2.756206 0.000000 9 H 3.910562 4.602741 2.721264 0.000000 10 H 3.399338 5.310360 4.625975 2.493887 0.000000 11 H 2.143409 4.625975 5.310374 4.307549 2.467286 12 H 1.089208 2.721278 4.602760 4.999624 4.307549 13 H 2.720834 1.084731 3.815766 5.529838 5.907709 14 H 4.244296 2.707456 1.087647 3.670486 5.543389 15 S 3.864066 2.252865 2.252623 4.367494 5.657628 16 H 3.423663 1.087639 2.707399 4.962185 6.019324 17 H 4.593825 3.815778 1.084735 2.510425 4.787545 18 O 5.112912 3.024045 3.023559 5.499569 7.022412 19 O 3.946492 3.130872 3.130571 4.440618 5.357313 11 12 13 14 15 11 H 0.000000 12 H 2.493887 0.000000 13 H 4.787554 2.510472 0.000000 14 H 6.019304 4.962188 3.747585 0.000000 15 S 5.657764 4.367820 2.869130 2.506435 0.000000 16 H 5.543418 3.670517 1.792860 2.230311 2.506481 17 H 5.907734 5.529875 4.855757 1.792850 2.868828 18 O 7.022641 5.500135 3.501408 2.804583 1.432529 19 O 5.357555 4.441159 3.513469 3.721422 1.432802 16 17 18 19 16 H 0.000000 17 H 3.747527 0.000000 18 O 2.804861 3.500699 0.000000 19 O 3.721514 3.513033 2.543504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662258 0.7079375 0.6602218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8042627147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246677713005E-02 A.U. after 15 cycles NFock= 14 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004654992 0.003725211 0.003772514 2 6 0.004657166 -0.003722014 0.003773512 3 6 -0.002406987 -0.000909203 -0.002887835 4 6 0.001251502 -0.002831765 -0.000104282 5 6 0.001249994 0.002831534 -0.000105200 6 6 -0.002409466 0.000907833 -0.002886455 7 6 -0.018859493 0.012198695 0.016056208 8 6 -0.018855935 -0.012193487 0.016062642 9 1 -0.000104213 -0.000098924 -0.000068787 10 1 -0.000100978 0.000058266 0.000024802 11 1 -0.000101033 -0.000058394 0.000024764 12 1 -0.000104533 0.000098887 -0.000068540 13 1 -0.001175950 0.001012661 0.001579309 14 1 0.001601199 0.000977020 -0.001203095 15 16 0.027737787 0.000009598 -0.029888447 16 1 0.001601412 -0.000976980 -0.001203472 17 1 -0.001174931 -0.001011643 0.001578948 18 8 0.004040859 -0.000009426 0.002482806 19 8 -0.001501393 -0.000007870 -0.006939390 ------------------------------------------------------------------- Cartesian Forces: Max 0.029888447 RMS 0.007755714 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 = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488686 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # 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 0.715072 -0.714883 -0.653091 2 6 0 0.714924 0.714529 -0.653356 3 6 0 1.837160 1.410126 -0.088315 4 6 0 2.899812 0.715435 0.425489 5 6 0 2.899991 -0.714910 0.425707 6 6 0 1.837500 -1.410024 -0.087856 7 6 0 -0.508031 -1.369521 -0.950148 8 6 0 -0.508319 1.368800 -0.950695 9 1 0 1.822504 2.499049 -0.083605 10 1 0 3.759312 1.234620 0.847698 11 1 0 3.759631 -1.233749 0.848056 12 1 0 1.823117 -2.498949 -0.082810 13 1 0 -0.615324 -2.419511 -0.698544 14 1 0 -1.077108 1.122894 -1.845321 15 16 0 -1.727965 -0.000038 0.308170 16 1 0 -1.076970 -1.124042 -1.844784 17 1 0 -0.615806 2.418886 -0.699551 18 8 0 -3.071699 0.000047 -0.192983 19 8 0 -1.382901 0.000415 1.701030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429412 0.000000 3 C 2.468545 1.436155 0.000000 4 C 2.825285 2.436728 1.369605 0.000000 5 C 2.436735 2.825277 2.430968 1.430345 0.000000 6 C 1.436160 2.468541 2.820150 2.430968 1.369605 7 C 1.418723 2.434537 3.737528 4.225259 3.733110 8 C 2.434541 1.418734 2.499336 3.733113 4.225271 9 H 3.446749 2.176204 1.089032 2.145005 3.427814 10 H 3.914119 3.433942 2.145132 1.089290 2.171906 11 H 3.433949 3.914111 3.400405 2.171905 1.089290 12 H 2.176207 3.446746 3.909104 3.427814 2.145004 13 H 2.162817 3.404968 4.588374 4.842264 4.065347 14 H 2.830326 2.190644 3.415045 4.597662 4.934816 15 S 2.720929 2.720816 3.854332 4.684227 4.684318 16 H 2.190653 2.830323 4.242563 4.934837 4.597689 17 H 3.404982 2.162824 2.721810 4.065345 4.842284 18 O 3.881038 3.880842 5.108441 6.045927 6.046075 19 O 3.233424 3.233259 3.944342 4.525472 4.525628 6 7 8 9 10 6 C 0.000000 7 C 2.499341 0.000000 8 C 3.737543 2.738322 0.000000 9 H 3.909104 4.598709 2.731675 0.000000 10 H 3.400406 5.312628 4.633023 2.493457 0.000000 11 H 2.145132 4.633024 5.312642 4.307462 2.468369 12 H 1.089032 2.731691 4.598729 4.997998 4.307463 13 H 2.721828 1.085032 3.798201 5.523892 5.906012 14 H 4.242558 2.708748 1.088277 3.661311 5.536767 15 S 3.854535 2.224205 2.223959 4.359444 5.650281 16 H 3.415073 1.088267 2.708694 4.963415 6.016841 17 H 4.588402 3.798216 1.085037 2.516182 4.789376 18 O 5.108776 3.003566 3.003086 5.496380 7.019251 19 O 3.944672 3.109802 3.109504 4.438774 5.356659 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 4.789388 2.516234 0.000000 14 H 6.016817 4.963416 3.751930 0.000000 15 S 5.650418 4.359771 2.846980 2.514381 0.000000 16 H 5.536798 3.661343 1.790314 2.246936 2.514436 17 H 5.906037 5.523931 4.838397 1.790302 2.846680 18 O 7.019478 5.496939 3.484771 2.823012 1.434146 19 O 5.356898 4.439309 3.493304 3.732301 1.434966 16 17 18 19 16 H 0.000000 17 H 3.751875 0.000000 18 O 2.823290 3.484078 0.000000 19 O 3.732398 3.492882 2.537582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815037 0.7095559 0.6615443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0702329915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651666957464E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-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 0.005337940 0.003811819 0.004953881 2 6 0.005340054 -0.003807882 0.004955051 3 6 -0.002922278 -0.001034911 -0.003704552 4 6 0.001615318 -0.003530397 -0.000190456 5 6 0.001613513 0.003530224 -0.000191550 6 6 -0.002925074 0.001033230 -0.003703233 7 6 -0.023433560 0.015512716 0.020256037 8 6 -0.023428417 -0.015505440 0.020263578 9 1 -0.000118921 -0.000112764 -0.000074417 10 1 -0.000132572 0.000081073 0.000043271 11 1 -0.000132642 -0.000081214 0.000043268 12 1 -0.000119290 0.000112733 -0.000074136 13 1 -0.001471340 0.001260420 0.001947690 14 1 0.001951066 0.001255707 -0.001364494 15 16 0.034577376 0.000009300 -0.037532413 16 1 0.001951469 -0.001255713 -0.001365004 17 1 -0.001470069 -0.001259134 0.001947255 18 8 0.005417816 -0.000010569 0.002906265 19 8 -0.001650390 -0.000009199 -0.009116040 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532413 RMS 0.009705867 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005918775 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22134 # 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 0.718090 -0.712806 -0.650099 2 6 0 0.717943 0.712455 -0.650363 3 6 0 1.835465 1.409555 -0.090511 4 6 0 2.900769 0.713371 0.425352 5 6 0 2.900947 -0.712846 0.425569 6 6 0 1.835804 -1.409454 -0.090051 7 6 0 -0.521723 -1.360387 -0.938122 8 6 0 -0.522008 1.359671 -0.938664 9 1 0 1.821747 2.498323 -0.084093 10 1 0 3.758375 1.235209 0.848023 11 1 0 3.758694 -1.234339 0.848381 12 1 0 1.822358 -2.498223 -0.083296 13 1 0 -0.625670 -2.410744 -0.684883 14 1 0 -1.064295 1.131490 -1.855217 15 16 0 -1.720347 -0.000036 0.299868 16 1 0 -1.064155 -1.132638 -1.854684 17 1 0 -0.626144 2.410128 -0.685894 18 8 0 -3.069228 0.000042 -0.191748 19 8 0 -1.383574 0.000411 1.696897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425261 0.000000 3 C 2.462942 1.431167 0.000000 4 C 2.820401 2.433494 1.373193 0.000000 5 C 2.433501 2.820394 2.430262 1.426218 0.000000 6 C 1.431173 2.462937 2.819009 2.430263 1.373193 7 C 1.428095 2.432334 3.734616 4.227645 3.740806 8 C 2.432340 1.428106 2.505900 3.740808 4.227657 9 H 3.442350 2.174482 1.088873 2.147062 3.425789 10 H 3.909280 3.429674 2.146818 1.089245 2.169924 11 H 3.429681 3.909272 3.401544 2.169923 1.089245 12 H 2.174485 3.442346 3.907806 3.425789 2.147061 13 H 2.165616 3.400126 4.583137 4.840299 4.068537 14 H 2.833838 2.191720 3.405894 4.593207 4.932211 15 S 2.712278 2.712165 3.844884 4.677543 4.677633 16 H 2.191730 2.833836 4.240619 4.932234 4.593236 17 H 3.400142 2.165624 2.723076 4.068533 4.840319 18 O 3.880981 3.880789 5.104213 6.044048 6.044194 19 O 3.230180 3.230017 3.942426 4.525564 4.525719 6 7 8 9 10 6 C 0.000000 7 C 2.505905 0.000000 8 C 3.734632 2.720059 0.000000 9 H 3.907807 4.594656 2.742264 0.000000 10 H 3.401545 5.314760 4.639981 2.492955 0.000000 11 H 2.146818 4.639983 5.314775 4.307439 2.469548 12 H 1.088873 2.742282 4.594677 4.996546 4.307440 13 H 2.723098 1.085441 3.780368 5.518128 5.904459 14 H 4.240611 2.710148 1.089133 3.651623 5.529595 15 S 3.845088 2.195421 2.195172 4.351511 5.642933 16 H 3.405923 1.089123 2.710096 4.964605 6.013994 17 H 4.583167 3.780385 1.085447 2.522323 4.791382 18 O 5.104543 2.982889 2.982415 5.493144 7.015905 19 O 3.942752 3.088346 3.088052 4.436843 5.355833 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 4.791396 2.522380 0.000000 14 H 6.013968 4.964604 3.756261 0.000000 15 S 5.643071 4.351840 2.824812 2.520942 0.000000 16 H 5.529627 3.651656 1.787248 2.264129 2.521006 17 H 5.904484 5.518169 4.820872 1.787235 2.824517 18 O 7.016130 5.493697 3.467859 2.840257 1.435677 19 O 5.356071 4.437371 3.472890 3.741496 1.437048 16 17 18 19 16 H 0.000000 17 H 3.756211 0.000000 18 O 2.840535 3.467182 0.000000 19 O 3.741599 3.472482 2.531484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970568 0.7112186 0.6628655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3453215854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113551739010E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005336624 0.003365752 0.005966965 2 6 0.005338591 -0.003361304 0.005968092 3 6 -0.003191254 -0.001030904 -0.004307452 4 6 0.001877155 -0.003932640 -0.000336292 5 6 0.001875112 0.003932490 -0.000337478 6 6 -0.003194306 0.001029043 -0.004306219 7 6 -0.026664777 0.018201123 0.023648003 8 6 -0.026657776 -0.018191439 0.023655958 9 1 -0.000119764 -0.000113035 -0.000077810 10 1 -0.000156535 0.000101635 0.000057259 11 1 -0.000156619 -0.000101791 0.000057292 12 1 -0.000120178 0.000113017 -0.000077501 13 1 -0.001733996 0.001466273 0.002263267 14 1 0.002146657 0.001457105 -0.001318942 15 16 0.039879458 0.000008498 -0.043717605 16 1 0.002147263 -0.001457143 -0.001319532 17 1 -0.001732494 -0.001464725 0.002262769 18 8 0.006740268 -0.000011574 0.003124506 19 8 -0.001613430 -0.000010382 -0.011205279 ------------------------------------------------------------------- Cartesian Forces: Max 0.043717605 RMS 0.011218651 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698851 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46563 # 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 0.720631 -0.711273 -0.646978 2 6 0 0.720484 0.710923 -0.647241 3 6 0 1.833874 1.409074 -0.092712 4 6 0 2.901725 0.711404 0.425144 5 6 0 2.901902 -0.710878 0.425361 6 6 0 1.834212 -1.408975 -0.092252 7 6 0 -0.535215 -1.351069 -0.925922 8 6 0 -0.535497 1.350358 -0.926460 9 1 0 1.821095 2.497703 -0.084552 10 1 0 3.757424 1.235842 0.848375 11 1 0 3.757741 -1.234973 0.848733 12 1 0 1.821704 -2.497603 -0.083754 13 1 0 -0.636336 -2.401826 -0.670987 14 1 0 -1.052079 1.140145 -1.863191 15 16 0 -1.712707 -0.000035 0.291451 16 1 0 -1.051935 -1.141293 -1.862663 17 1 0 -0.636800 2.401220 -0.672001 18 8 0 -3.066554 0.000038 -0.190600 19 8 0 -1.384131 0.000407 1.692463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422196 0.000000 3 C 2.458128 1.426378 0.000000 4 C 2.816137 2.430601 1.376672 0.000000 5 C 2.430608 2.816129 2.429667 1.422282 0.000000 6 C 1.426384 2.458123 2.818049 2.429668 1.376672 7 C 1.436766 2.430279 3.731651 4.229862 3.748278 8 C 2.430286 1.436777 2.512469 3.748279 4.229874 9 H 3.438731 2.172682 1.088734 2.149050 3.423909 10 H 3.905054 3.425698 2.148417 1.089211 2.168082 11 H 3.425705 3.905046 3.402730 2.168081 1.089211 12 H 2.172685 3.438727 3.906707 3.423909 2.149049 13 H 2.167927 3.395694 4.578134 4.838552 4.071906 14 H 2.837150 2.191973 3.396417 4.588340 4.929273 15 S 2.703264 2.703150 3.835545 4.670867 4.670958 16 H 2.191984 2.837151 4.238513 4.929297 4.588370 17 H 3.395711 2.167934 2.724732 4.071900 4.838572 18 O 3.880336 3.880147 5.099918 6.041981 6.042126 19 O 3.226374 3.226213 3.940400 4.525503 4.525655 6 7 8 9 10 6 C 0.000000 7 C 2.512477 0.000000 8 C 3.731667 2.701428 0.000000 9 H 3.906707 4.590550 2.752950 0.000000 10 H 3.402731 5.316671 4.646753 2.492391 0.000000 11 H 2.148417 4.646757 5.316685 4.307492 2.470815 12 H 1.088734 2.752972 4.590573 4.995307 4.307493 13 H 2.724756 1.085959 3.762224 5.512555 5.903069 14 H 4.238503 2.711415 1.090189 3.641655 5.522053 15 S 3.835749 2.166513 2.166262 4.343712 5.635591 16 H 3.396446 1.090178 2.711367 4.965710 6.010859 17 H 4.578165 3.762243 1.085966 2.528964 4.793626 18 O 5.100244 2.962071 2.961606 5.489872 7.012371 19 O 3.940722 3.066445 3.066155 4.434833 5.354845 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 4.793643 2.529027 0.000000 14 H 6.010831 4.965706 3.760286 0.000000 15 S 5.635729 4.344040 2.802403 2.525653 0.000000 16 H 5.522085 3.641688 1.783747 2.281439 2.525727 17 H 5.903095 5.512599 4.803047 1.783732 2.802113 18 O 7.012594 5.490418 3.450461 2.855786 1.437107 19 O 5.355081 4.435355 3.451930 3.748592 1.439027 16 17 18 19 16 H 0.000000 17 H 3.760241 0.000000 18 O 2.856068 3.449801 0.000000 19 O 3.748700 3.451535 2.525168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129535 0.7129431 0.6641911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6323331245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167636852759E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004759337 0.002627368 0.006790172 2 6 0.004761154 -0.002622598 0.006791094 3 6 -0.003231720 -0.000914015 -0.004676586 4 6 0.002024161 -0.004040530 -0.000538907 5 6 0.002021970 0.004040340 -0.000540093 6 6 -0.003234978 0.000912126 -0.004675447 7 6 -0.028556435 0.020160707 0.026177774 8 6 -0.028547455 -0.020148413 0.026185488 9 1 -0.000108818 -0.000101934 -0.000081936 10 1 -0.000171342 0.000117934 0.000063803 11 1 -0.000171455 -0.000118099 0.000063863 12 1 -0.000109269 0.000101922 -0.000081604 13 1 -0.001954059 0.001623392 0.002524764 14 1 0.002183642 0.001573381 -0.001109212 15 16 0.043580653 0.000007197 -0.048337767 16 1 0.002184411 -0.001573402 -0.001109818 17 1 -0.001952347 -0.001621593 0.002524185 18 8 0.007931062 -0.000012411 0.003146575 19 8 -0.001408512 -0.000011373 -0.013116349 ------------------------------------------------------------------- Cartesian Forces: Max 0.048337767 RMS 0.012281945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003791849 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70991 # 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 0.722642 -0.710214 -0.643720 2 6 0 0.722496 0.709867 -0.643984 3 6 0 1.832410 1.408697 -0.094893 4 6 0 2.902663 0.709571 0.424846 5 6 0 2.902839 -0.709045 0.425063 6 6 0 1.832745 -1.408598 -0.094432 7 6 0 -0.548443 -1.341609 -0.913532 8 6 0 -0.548720 1.340904 -0.914067 9 1 0 1.820564 2.497203 -0.085013 10 1 0 3.756477 1.236510 0.848717 11 1 0 3.756794 -1.235641 0.849076 12 1 0 1.821169 -2.497103 -0.084212 13 1 0 -0.647389 -2.392748 -0.656699 14 1 0 -1.040749 1.148710 -1.869122 15 16 0 -1.705046 -0.000034 0.282904 16 1 0 -1.040600 -1.149858 -1.868597 17 1 0 -0.647844 2.392152 -0.657716 18 8 0 -3.063671 0.000034 -0.189547 19 8 0 -1.384558 0.000403 1.687694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.454095 1.421890 0.000000 4 C 2.812493 2.428070 1.379982 0.000000 5 C 2.428077 2.812484 2.429199 1.418616 0.000000 6 C 1.421896 2.454090 2.817296 2.429200 1.379982 7 C 1.444684 2.428270 3.728647 4.231870 3.755439 8 C 2.428278 1.444695 2.519012 3.755438 4.231882 9 H 3.435857 2.170891 1.088615 2.150936 3.422211 10 H 3.901443 3.422067 2.149903 1.089187 2.166417 11 H 3.422074 3.901434 3.403947 2.166416 1.089187 12 H 2.170895 3.435853 3.905832 3.422211 2.150935 13 H 2.169809 3.391603 4.573403 4.837044 4.075437 14 H 2.840203 2.191479 3.386816 4.583191 4.926097 15 S 2.693819 2.693704 3.826336 4.664190 4.664281 16 H 2.191491 2.840205 4.236321 4.926123 4.583220 17 H 3.391622 2.169816 2.726831 4.075429 4.837064 18 O 3.879032 3.878845 5.095576 6.039707 6.039849 19 O 3.221919 3.221760 3.938247 4.525259 4.525409 6 7 8 9 10 6 C 0.000000 7 C 2.519021 0.000000 8 C 3.728665 2.682513 0.000000 9 H 3.905832 4.586405 2.763669 0.000000 10 H 3.403949 5.318322 4.653281 2.491778 0.000000 11 H 2.149903 4.653287 5.318337 4.307625 2.472151 12 H 1.088615 2.763693 4.586429 4.994307 4.307626 13 H 2.726859 1.086576 3.743812 5.507199 5.901849 14 H 4.236309 2.712416 1.091403 3.631610 5.514321 15 S 3.826539 2.137525 2.137275 4.336067 5.628269 16 H 3.386845 1.091392 2.712373 4.966738 6.007536 17 H 4.573436 3.743834 1.086584 2.536151 4.796133 18 O 5.095898 2.941178 2.940721 5.486577 7.008657 19 O 3.938565 3.044086 3.043802 4.432753 5.353697 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 4.796153 2.536220 0.000000 14 H 6.007507 4.966733 3.763857 0.000000 15 S 5.628407 4.336396 2.779672 2.528264 0.000000 16 H 5.514354 3.631642 1.779912 2.298568 2.528348 17 H 5.901876 5.507245 4.784900 1.779896 2.779388 18 O 7.008878 5.487117 3.432499 2.869258 1.438427 19 O 5.353931 4.433269 3.430272 3.753366 1.440884 16 17 18 19 16 H 0.000000 17 H 3.763818 0.000000 18 O 2.869542 3.431855 0.000000 19 O 3.753480 3.429892 2.518621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292253 0.7147388 0.6655231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9326035705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225395481335E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.003806433 0.001822215 0.007448800 2 6 0.003808205 -0.001817250 0.007449445 3 6 -0.003106425 -0.000716731 -0.004840006 4 6 0.002067941 -0.003915063 -0.000787305 5 6 0.002065654 0.003914779 -0.000788431 6 6 -0.003109849 0.000714920 -0.004838947 7 6 -0.029312308 0.021379938 0.027902637 8 6 -0.029301354 -0.021364935 0.027909509 9 1 -0.000089832 -0.000083022 -0.000088825 10 1 -0.000177148 0.000128962 0.000061801 11 1 -0.000177287 -0.000129139 0.000061884 12 1 -0.000090315 0.000083020 -0.000088478 13 1 -0.002124305 0.001729455 0.002733594 14 1 0.002087080 0.001617160 -0.000798013 15 16 0.045808467 0.000005508 -0.051471952 16 1 0.002087956 -0.001617132 -0.000798550 17 1 -0.002122418 -0.001727418 0.002732939 18 8 0.008941497 -0.000013089 0.002990049 19 8 -0.001061990 -0.000012176 -0.014790152 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471952 RMS 0.012940422 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170684 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95419 # 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 0.724111 -0.709545 -0.640311 2 6 0 0.723966 0.709200 -0.640574 3 6 0 1.831074 1.408431 -0.097036 4 6 0 2.903570 0.707893 0.424441 5 6 0 2.903745 -0.707368 0.424657 6 6 0 1.831409 -1.408333 -0.096575 7 6 0 -0.561365 -1.332068 -0.900949 8 6 0 -0.561637 1.331371 -0.901482 9 1 0 1.820158 2.496829 -0.085505 10 1 0 3.755551 1.237199 0.849015 11 1 0 3.755868 -1.236331 0.849374 12 1 0 1.820761 -2.496730 -0.084702 13 1 0 -0.658837 -2.383533 -0.641915 14 1 0 -1.030516 1.157103 -1.873004 15 16 0 -1.697375 -0.000033 0.274230 16 1 0 -1.030363 -1.158252 -1.872481 17 1 0 -0.659281 2.382948 -0.642936 18 8 0 -3.060580 0.000029 -0.188607 19 8 0 -1.384836 0.000399 1.682570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450783 1.417761 0.000000 4 C 2.809426 2.425888 1.383090 0.000000 5 C 2.425895 2.809416 2.428866 1.415261 0.000000 6 C 1.417766 2.450778 2.816764 2.428868 1.383091 7 C 1.451866 2.426242 3.725638 4.233660 3.762243 8 C 2.426251 1.451876 2.525498 3.762241 4.233671 9 H 3.433652 2.169183 1.088514 2.152701 3.420717 10 H 3.898401 3.418796 2.151265 1.089173 2.164946 11 H 3.418803 3.898393 3.405185 2.164945 1.089174 12 H 2.169187 3.433648 3.905194 3.420717 2.152700 13 H 2.171355 3.387793 4.568976 4.835781 4.079105 14 H 2.842995 2.190367 3.377266 4.577890 4.922795 15 S 2.683913 2.683798 3.817272 4.657512 4.657602 16 H 2.190378 2.842999 4.234134 4.922822 4.577919 17 H 3.387815 2.171361 2.729388 4.079095 4.835800 18 O 3.877037 3.876852 5.091194 6.037217 6.037357 19 O 3.216746 3.216589 3.935941 4.524806 4.524955 6 7 8 9 10 6 C 0.000000 7 C 2.525510 0.000000 8 C 3.725657 2.663439 0.000000 9 H 3.905194 4.582255 2.774358 0.000000 10 H 3.405187 5.319706 4.659530 2.491133 0.000000 11 H 2.151266 4.659538 5.319721 4.307836 2.473530 12 H 1.088514 2.774387 4.582282 4.993559 4.307837 13 H 2.729420 1.087280 3.725229 5.502085 5.900796 14 H 4.234120 2.713110 1.092736 3.621652 5.506563 15 S 3.817475 2.108527 2.108278 4.328599 5.620989 16 H 3.377295 1.092724 2.713073 4.967733 6.004140 17 H 4.569010 3.725252 1.087288 2.543879 4.798896 18 O 5.091513 2.920272 2.919825 5.483270 7.004776 19 O 3.936256 3.021282 3.021004 4.430603 5.352389 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 4.798920 2.543955 0.000000 14 H 6.004110 4.967726 3.766939 0.000000 15 S 5.621128 4.328927 2.756620 2.528692 0.000000 16 H 5.506595 3.621683 1.775849 2.315355 2.528784 17 H 5.900822 5.502135 4.766481 1.775832 2.756344 18 O 7.004994 5.483803 3.413975 2.880481 1.439634 19 O 5.352621 4.431113 3.407849 3.755744 1.442602 16 17 18 19 16 H 0.000000 17 H 3.766906 0.000000 18 O 2.880769 3.413349 0.000000 19 O 3.755864 3.407484 2.511856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458798 0.7166104 0.6668612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2465438333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285099180481E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 0.002664824 0.001092950 0.007977339 2 6 0.002666681 -0.001087851 0.007977657 3 6 -0.002881447 -0.000473513 -0.004839300 4 6 0.002027466 -0.003628494 -0.001069092 5 6 0.002025122 0.003628066 -0.001070119 6 6 -0.002885029 0.000471864 -0.004838307 7 6 -0.029163695 0.021886985 0.028906959 8 6 -0.029150854 -0.021869291 0.028912474 9 1 -0.000066625 -0.000059752 -0.000099623 10 1 -0.000175093 0.000134378 0.000051044 11 1 -0.000175258 -0.000134569 0.000051142 12 1 -0.000067136 0.000059759 -0.000099267 13 1 -0.002240353 0.001784799 0.002892278 14 1 0.001892130 0.001608224 -0.000441947 15 16 0.046731974 0.000003528 -0.053245834 16 1 0.001893035 -0.001608108 -0.000442343 17 1 -0.002238323 -0.001782544 0.002891544 18 8 0.009742180 -0.000013634 0.002672147 19 8 -0.000599600 -0.000012798 -0.016186753 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245834 RMS 0.013247407 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670383 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19847 # 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 0.725046 -0.709180 -0.636723 2 6 0 0.724902 0.708837 -0.636986 3 6 0 1.829863 1.408278 -0.099132 4 6 0 2.904437 0.706380 0.423910 5 6 0 2.904611 -0.705855 0.424125 6 6 0 1.830195 -1.408180 -0.098670 7 6 0 -0.573955 -1.322526 -0.888176 8 6 0 -0.574221 1.321837 -0.888707 9 1 0 1.819879 2.496583 -0.086061 10 1 0 3.754661 1.237896 0.849232 11 1 0 3.754977 -1.237029 0.849592 12 1 0 1.820480 -2.496483 -0.085257 13 1 0 -0.670651 -2.374226 -0.626552 14 1 0 -1.021517 1.165308 -1.874906 15 16 0 -1.689711 -0.000032 0.265438 16 1 0 -1.021360 -1.166456 -1.874386 17 1 0 -0.671084 2.373654 -0.627576 18 8 0 -3.057288 0.000025 -0.187804 19 8 0 -1.384945 0.000395 1.677078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418017 0.000000 3 C 2.448112 1.414016 0.000000 4 C 2.806866 2.424021 1.385981 0.000000 5 C 2.424028 2.806856 2.428670 1.412235 0.000000 6 C 1.414022 2.448105 2.816458 2.428672 1.385981 7 C 1.458365 2.424163 3.722663 4.235238 3.768666 8 C 2.424174 1.458374 2.531901 3.768662 4.235249 9 H 3.432026 2.167609 1.088430 2.154336 3.419436 10 H 3.895861 3.415872 2.152503 1.089169 2.163670 11 H 3.415880 3.895852 3.406433 2.163669 1.089169 12 H 2.167613 3.432022 3.904797 3.419437 2.154336 13 H 2.172660 3.384222 4.564874 4.834755 4.082877 14 H 2.845573 2.188788 3.367904 4.572558 4.919480 15 S 2.673543 2.673429 3.808365 4.650841 4.650931 16 H 2.188800 2.845578 4.232051 4.919508 4.572587 17 H 3.384247 2.172667 2.732387 4.082864 4.834774 18 O 3.874345 3.874163 5.086775 6.034508 6.034646 19 O 3.210800 3.210645 3.933452 4.524118 4.524265 6 7 8 9 10 6 C 0.000000 7 C 2.531916 0.000000 8 C 3.722683 2.644363 0.000000 9 H 3.904798 4.578147 2.784957 0.000000 10 H 3.406436 5.320833 4.665479 2.490471 0.000000 11 H 2.152504 4.665490 5.320849 4.308122 2.474926 12 H 1.088429 2.784991 4.578176 4.993067 4.308122 13 H 2.732423 1.088058 3.706603 5.497241 5.899894 14 H 4.232036 2.713534 1.094150 3.611896 5.498916 15 S 3.808568 2.079597 2.079352 4.321326 5.613774 16 H 3.367932 1.094138 2.713503 4.968763 6.000781 17 H 4.564911 3.706628 1.088067 2.552107 4.801888 18 O 5.087089 2.899414 2.898977 5.479955 7.000744 19 O 3.933763 2.998058 2.997788 4.428376 5.350915 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 4.801916 2.552191 0.000000 14 H 6.000751 4.968753 3.769589 0.000000 15 S 5.613913 4.321654 2.733299 2.526969 0.000000 16 H 5.498947 3.611925 1.771664 2.331765 2.527070 17 H 5.899921 5.497293 4.747880 1.771647 2.733031 18 O 7.000960 5.480482 3.394938 2.889388 1.440727 19 O 5.351145 4.428879 3.384634 3.755755 1.444164 16 17 18 19 16 H 0.000000 17 H 3.769563 0.000000 18 O 2.889678 3.394331 0.000000 19 O 3.755879 3.384285 2.504897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629083 0.7185605 0.6682036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5740021426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345293393365E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 0.001474052 0.000504649 0.008403493 2 6 0.001476124 -0.000499421 0.008403455 3 6 -0.002609327 -0.000214082 -0.004713332 4 6 0.001921295 -0.003243758 -0.001373091 5 6 0.001918912 0.003243147 -0.001374009 6 6 -0.002613085 0.000212647 -0.004712389 7 6 -0.028304610 0.021723840 0.029268147 8 6 -0.028290029 -0.021703574 0.029271862 9 1 -0.000042368 -0.000034966 -0.000114767 10 1 -0.000166516 0.000134346 0.000031722 11 1 -0.000166708 -0.000134556 0.000031828 12 1 -0.000042905 0.000034984 -0.000114410 13 1 -0.002300291 0.001791267 0.003003774 14 1 0.001633942 0.001566471 -0.000083881 15 16 0.046503873 0.000001376 -0.053778736 16 1 0.001634798 -0.001566232 -0.000084072 17 1 -0.002298151 -0.001788811 0.003002959 18 8 0.010315597 -0.000014071 0.002208425 19 8 -0.000044603 -0.000013256 -0.017276980 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778736 RMS 0.013248172 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284339 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44275 # 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 0.725468 -0.709042 -0.632922 2 6 0 0.725325 0.708702 -0.633185 3 6 0 1.828762 1.408237 -0.101175 4 6 0 2.905256 0.705032 0.423234 5 6 0 2.905429 -0.704507 0.423449 6 6 0 1.829093 -1.408140 -0.100713 7 6 0 -0.586196 -1.313070 -0.875214 8 6 0 -0.586455 1.312390 -0.875743 9 1 0 1.819720 2.496463 -0.086716 10 1 0 3.753819 1.238589 0.849328 11 1 0 3.754134 -1.237723 0.849688 12 1 0 1.820318 -2.496363 -0.085910 13 1 0 -0.682782 -2.364886 -0.610527 14 1 0 -1.013829 1.173365 -1.874942 15 16 0 -1.682073 -0.000032 0.256540 16 1 0 -1.013667 -1.174512 -1.874422 17 1 0 -0.683204 2.364327 -0.611556 18 8 0 -3.053802 0.000020 -0.187166 19 8 0 -1.384859 0.000390 1.671207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445993 1.410659 0.000000 4 C 2.804736 2.422423 1.388647 0.000000 5 C 2.422430 2.804726 2.428607 1.409539 0.000000 6 C 1.410664 2.445986 2.816378 2.428610 1.388648 7 C 1.464246 2.422029 3.719767 4.236618 3.774694 8 C 2.422043 1.464254 2.538191 3.774688 4.236629 9 H 3.430887 2.166199 1.088359 2.155843 3.418368 10 H 3.893744 3.413268 2.153621 1.089174 2.162582 11 H 3.413276 3.893734 3.407683 2.162581 1.089174 12 H 2.166203 3.430883 3.904639 3.418369 2.155843 13 H 2.173820 3.380861 4.561113 4.833950 4.086713 14 H 2.848021 2.186899 3.358829 4.567294 4.916257 15 S 2.662722 2.662607 3.799624 4.644189 4.644278 16 H 2.186910 2.848027 4.230177 4.916286 4.567322 17 H 3.380889 2.173826 2.735794 4.086697 4.833970 18 O 3.870962 3.870783 5.082312 6.031583 6.031719 19 O 3.204026 3.203873 3.930742 4.523167 4.523311 6 7 8 9 10 6 C 0.000000 7 C 2.538210 0.000000 8 C 3.719789 2.625460 0.000000 9 H 3.904639 4.574134 2.795402 0.000000 10 H 3.407686 5.321723 4.671113 2.489812 0.000000 11 H 2.153622 4.671126 5.321739 4.308475 2.476313 12 H 1.088359 2.795441 4.574166 4.992826 4.308476 13 H 2.735834 1.088901 3.688087 5.492687 5.899122 14 H 4.230161 2.713796 1.095616 3.602407 5.491481 15 S 3.799827 2.050825 2.050585 4.314263 5.606648 16 H 3.358855 1.095604 2.713771 4.969912 5.997566 17 H 4.561152 3.688113 1.088911 2.560771 4.805064 18 O 5.082622 2.878662 2.878238 5.476635 6.996576 19 O 3.931049 2.974441 2.974181 4.426059 5.349265 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 H 4.805096 2.560863 0.000000 14 H 5.997535 4.969902 3.771944 0.000000 15 S 5.606786 4.314589 2.709783 2.523218 0.000000 16 H 5.491511 3.602435 1.767459 2.347877 2.523325 17 H 5.899150 5.492744 4.729214 1.767441 2.709525 18 O 6.996789 5.477154 3.375463 2.896001 1.441705 19 O 5.349492 4.426555 3.360618 3.753493 1.445552 16 17 18 19 16 H 0.000000 17 H 3.771925 0.000000 18 O 2.896292 3.374876 0.000000 19 O 3.753621 3.360286 2.497784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802907 0.7205911 0.6695476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9144859879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404733597618E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327770 0.000070920 0.008744673 2 6 0.000330179 -0.000065527 0.008744247 3 6 -0.002327066 0.000038586 -0.004493477 4 6 0.001765922 -0.002809994 -0.001689572 5 6 0.001763497 0.002809169 -0.001690377 6 6 -0.002331030 -0.000039776 -0.004492574 7 6 -0.026881405 0.020935282 0.029047770 8 6 -0.026865289 -0.020912654 0.029049324 9 1 -0.000019365 -0.000010756 -0.000134137 10 1 -0.000152611 0.000129351 0.000004159 11 1 -0.000152827 -0.000129584 0.000004266 12 1 -0.000019927 0.000010784 -0.000133783 13 1 -0.002304017 0.001751454 0.003070998 14 1 0.001343667 0.001509212 0.000246759 15 16 0.045247049 -0.000000846 -0.053171015 16 1 0.001344398 -0.001508825 0.000246819 17 1 -0.002301805 -0.001748828 0.003070107 18 8 0.010651122 -0.000014412 0.001613373 19 8 0.000581737 -0.000013557 -0.018037558 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171015 RMS 0.012977657 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= -0.0000942667 Current lowest Hessian eigenvalue = 0.0004007056 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994342 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68703 # 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 0.725396 -0.709069 -0.628862 2 6 0 0.725254 0.708731 -0.629125 3 6 0 1.827754 1.408306 -0.103166 4 6 0 2.906021 0.703844 0.422390 5 6 0 2.906193 -0.703320 0.422605 6 6 0 1.828083 -1.408210 -0.102704 7 6 0 -0.598070 -1.303802 -0.862063 8 6 0 -0.598322 1.303133 -0.862592 9 1 0 1.819674 2.496464 -0.087508 10 1 0 3.753038 1.239265 0.849255 11 1 0 3.753351 -1.238401 0.849616 12 1 0 1.820268 -2.496364 -0.086699 13 1 0 -0.695172 -2.355581 -0.593739 14 1 0 -1.007472 1.181371 -1.873243 15 16 0 -1.674487 -0.000033 0.247552 16 1 0 -1.007307 -1.182515 -1.872723 17 1 0 -0.695582 2.355036 -0.594774 18 8 0 -3.050131 0.000015 -0.186732 19 8 0 -1.384545 0.000385 1.664947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444346 1.407673 0.000000 4 C 2.802959 2.421043 1.391092 0.000000 5 C 2.421051 2.802948 2.428669 1.407165 0.000000 6 C 1.407678 2.444338 2.816516 2.428672 1.391093 7 C 1.469576 2.419863 3.716998 4.237820 3.780318 8 C 2.419879 1.469583 2.544333 3.780310 4.237830 9 H 3.430153 2.164969 1.088300 2.157228 3.417508 10 H 3.891972 3.410945 2.154623 1.089186 2.161669 11 H 3.410953 3.891962 3.408926 2.161668 1.089186 12 H 2.164973 3.430148 3.904712 3.417509 2.157227 13 H 2.174914 3.377702 4.557704 4.833342 4.090568 14 H 2.850452 2.184848 3.350101 4.562170 4.913222 15 S 2.651466 2.651352 3.791057 4.637571 4.637660 16 H 2.184858 2.850459 4.228623 4.913251 4.562197 17 H 3.377733 2.174920 2.739562 4.090550 4.833361 18 O 3.866896 3.866720 5.077797 6.028445 6.028579 19 O 3.196363 3.196212 3.927764 4.521920 4.522062 6 7 8 9 10 6 C 0.000000 7 C 2.544356 0.000000 8 C 3.717021 2.606934 0.000000 9 H 3.904713 4.570278 2.805619 0.000000 10 H 3.408930 5.322400 4.676412 2.489171 0.000000 11 H 2.154624 4.676429 5.322415 4.308889 2.477666 12 H 1.088300 2.805664 4.570313 4.992828 4.308890 13 H 2.739606 1.089801 3.669856 5.488448 5.898451 14 H 4.228606 2.714070 1.097108 3.593198 5.484323 15 S 3.791258 2.022309 2.022076 4.307426 5.599637 16 H 3.350126 1.097096 2.714052 4.971288 5.994586 17 H 4.557745 3.669884 1.089811 2.569792 4.808366 18 O 5.078103 2.858078 2.857669 5.473308 6.992290 19 O 3.928067 2.950462 2.950213 4.423632 5.347423 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 H 4.808402 2.569893 0.000000 14 H 5.994555 4.971276 3.774214 0.000000 15 S 5.599774 4.307750 2.686157 2.517617 0.000000 16 H 5.484352 3.593224 1.763324 2.363886 2.517729 17 H 5.898479 5.488508 4.710617 1.763307 2.685911 18 O 6.992500 5.473819 3.355640 2.900410 1.442567 19 O 5.347647 4.424121 3.335788 3.749094 1.446747 16 17 18 19 16 H 0.000000 17 H 3.774201 0.000000 18 O 2.900702 3.355074 0.000000 19 O 3.749223 3.335474 2.490561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979964 0.7227045 0.6708897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672656515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462328685512E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715137 -0.000222167 0.009008721 2 6 -0.000712302 0.000227778 0.009007873 3 6 -0.002058413 0.000268074 -0.004203281 4 6 0.001575942 -0.002363521 -0.002009882 5 6 0.001573464 0.002362457 -0.002010591 6 6 -0.002062637 -0.000268989 -0.004202402 7 6 -0.025000986 0.019565847 0.028292953 8 6 -0.024983587 -0.019541174 0.028292079 9 1 0.000000941 0.000011467 -0.000157161 10 1 -0.000134324 0.000120033 -0.000031321 11 1 -0.000134565 -0.000120294 -0.000031224 12 1 0.000000354 -0.000011430 -0.000156816 13 1 -0.002252586 0.001668416 0.003096422 14 1 0.001047326 0.001450382 0.000531265 15 16 0.043057962 -0.000003038 -0.051506738 16 1 0.001047872 -0.001449823 0.000531603 17 1 -0.002250336 -0.001665649 0.003095456 18 8 0.010741900 -0.000014668 0.000901209 19 8 0.001259114 -0.000013699 -0.018448166 ------------------------------------------------------------------- Cartesian Forces: Max 0.051506738 RMS 0.012462881 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93131 # 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 0.724848 -0.709212 -0.624485 2 6 0 0.724708 0.708877 -0.624749 3 6 0 1.826818 1.408482 -0.105106 4 6 0 2.906728 0.702809 0.421350 5 6 0 2.906899 -0.702286 0.421564 6 6 0 1.827145 -1.408386 -0.104643 7 6 0 -0.609559 -1.294841 -0.848721 8 6 0 -0.609802 1.294185 -0.849251 9 1 0 1.819731 2.496584 -0.088480 10 1 0 3.752332 1.239912 0.848954 11 1 0 3.752644 -1.239050 0.849315 12 1 0 1.820322 -2.496483 -0.087670 13 1 0 -0.707751 -2.346387 -0.576061 14 1 0 -1.002426 1.189483 -1.869940 15 16 0 -1.666983 -0.000033 0.238491 16 1 0 -1.002259 -1.190624 -1.869417 17 1 0 -0.708148 2.345858 -0.577100 18 8 0 -3.046283 0.000010 -0.186552 19 8 0 -1.383964 0.000381 1.658283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443097 1.405035 0.000000 4 C 2.801460 2.419829 1.393318 0.000000 5 C 2.419837 2.801448 2.428847 1.405095 0.000000 6 C 1.405040 2.443088 2.816868 2.428850 1.393320 7 C 1.474410 2.417709 3.714411 4.238863 3.785528 8 C 2.417728 1.474416 2.550281 3.785517 4.238874 9 H 3.429751 2.163921 1.088252 2.158499 3.416847 10 H 3.890471 3.408857 2.155516 1.089206 2.160914 11 H 3.408865 3.890460 3.410153 2.160912 1.089206 12 H 2.163925 3.429746 3.905010 3.416849 2.158498 13 H 2.176011 3.374751 4.554655 4.832896 4.094389 14 H 2.853013 2.182768 3.341740 4.557231 4.910459 15 S 2.639795 2.639682 3.782674 4.631011 4.631098 16 H 2.182777 2.853019 4.227508 4.910488 4.557257 17 H 3.374786 2.176018 2.743630 4.094367 4.832916 18 O 3.862151 3.861979 5.073218 6.025099 6.025230 19 O 3.187733 3.187585 3.924464 4.520338 4.520478 6 7 8 9 10 6 C 0.000000 7 C 2.550308 0.000000 8 C 3.714437 2.589026 0.000000 9 H 3.905010 4.566652 2.815522 0.000000 10 H 3.410157 5.322891 4.681352 2.488565 0.000000 11 H 2.155518 4.681373 5.322907 4.309358 2.478962 12 H 1.088251 2.815575 4.566691 4.993067 4.309360 13 H 2.743680 1.090749 3.652121 5.484547 5.897843 14 H 4.227490 2.714609 1.098600 3.584227 5.477468 15 S 3.782873 1.994167 1.993944 4.300835 5.592773 16 H 3.341763 1.098589 2.714597 4.973013 5.991927 17 H 4.554698 3.652149 1.090759 2.579077 4.811718 18 O 5.073518 2.837733 2.837340 5.469971 6.987904 19 O 3.924762 2.926153 2.925916 4.421071 5.345371 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 4.811758 2.579187 0.000000 14 H 5.991896 4.973001 3.776683 0.000000 15 S 5.592909 4.301155 2.662517 2.510392 0.000000 16 H 5.477495 3.584251 1.759345 2.380107 2.510506 17 H 5.897871 5.484612 4.692245 1.759329 2.662285 18 O 6.988111 5.470475 3.335570 2.902756 1.443305 19 O 5.345593 4.421553 3.310117 3.742712 1.447726 16 17 18 19 16 H 0.000000 17 H 3.776677 0.000000 18 O 2.903046 3.335028 0.000000 19 O 3.742841 3.309824 2.483288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159831 0.7249042 0.6722249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6313757829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517103983515E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619246 -0.000400171 0.009195545 2 6 -0.001615931 0.000406066 0.009194242 3 6 -0.001817226 0.000463610 -0.003859687 4 6 0.001364823 -0.001930418 -0.002325986 5 6 0.001362277 0.001929087 -0.002326633 6 6 -0.001821770 -0.000464232 -0.003858815 7 6 -0.022743239 0.017661727 0.027041417 8 6 -0.022724868 -0.017635425 0.027037956 9 1 0.000017808 0.000030606 -0.000182881 10 1 -0.000112179 0.000107188 -0.000074321 11 1 -0.000112447 -0.000107483 -0.000074242 12 1 0.000017190 -0.000030561 -0.000182548 13 1 -0.002147676 0.001545551 0.003081746 14 1 0.000765921 0.001400460 0.000758808 15 16 0.040015943 -0.000005047 -0.048861820 16 1 0.000766236 -0.001399719 0.000759434 17 1 -0.002145426 -0.001542685 0.003080714 18 8 0.010582887 -0.000014856 0.000086649 19 8 0.001966923 -0.000013696 -0.018489578 ------------------------------------------------------------------- Cartesian Forces: Max 0.048861820 RMS 0.011726583 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652315 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17559 # 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 0.723831 -0.709436 -0.619718 2 6 0 0.723693 0.709104 -0.619982 3 6 0 1.825932 1.408761 -0.106997 4 6 0 2.907376 0.701916 0.420074 5 6 0 2.907545 -0.701393 0.420288 6 6 0 1.826257 -1.408665 -0.106534 7 6 0 -0.620632 -1.286338 -0.835181 8 6 0 -0.620865 1.285695 -0.835714 9 1 0 1.819884 2.496818 -0.089686 10 1 0 3.751722 1.240518 0.848344 11 1 0 3.752032 -1.239658 0.848705 12 1 0 1.820471 -2.496718 -0.088874 13 1 0 -0.720435 -2.337398 -0.557316 14 1 0 -0.998634 1.197931 -1.865152 15 16 0 -1.659601 -0.000035 0.229373 16 1 0 -0.998466 -1.199066 -1.864625 17 1 0 -0.720818 2.336887 -0.558363 18 8 0 -3.042267 0.000004 -0.186691 19 8 0 -1.383065 0.000375 1.651195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418541 0.000000 3 C 2.442185 1.402713 0.000000 4 C 2.800169 2.418727 1.395333 0.000000 5 C 2.418736 2.800156 2.429128 1.403309 0.000000 6 C 1.402719 2.442176 2.817426 2.429133 1.395335 7 C 1.478790 2.415638 3.712073 4.239770 3.790303 8 C 2.415660 1.478794 2.555972 3.790288 4.239780 9 H 3.429625 2.163046 1.088212 2.159669 3.416377 10 H 3.889171 3.406955 2.156304 1.089233 2.160298 11 H 3.406964 3.889159 3.411356 2.160296 1.089233 12 H 2.163050 3.429620 3.905524 3.416379 2.159668 13 H 2.177168 3.372034 4.551976 4.832570 4.098105 14 H 2.855879 2.180782 3.333727 4.552494 4.908045 15 S 2.627728 2.627618 3.774493 4.624541 4.624627 16 H 2.180789 2.855886 4.226966 4.908073 4.552519 17 H 3.372071 2.177174 2.747924 4.098080 4.832590 18 O 3.856723 3.856555 5.068561 6.021552 6.021681 19 O 3.178032 3.177888 3.920772 4.518374 4.518512 6 7 8 9 10 6 C 0.000000 7 C 2.556004 0.000000 8 C 3.712100 2.572033 0.000000 9 H 3.905525 4.563348 2.825001 0.000000 10 H 3.411361 5.323226 4.685895 2.488009 0.000000 11 H 2.156306 4.685919 5.323242 4.309876 2.480176 12 H 1.088211 2.825062 4.563391 4.993536 4.309877 13 H 2.747979 1.091740 3.635137 5.481017 5.897250 14 H 4.226948 2.715753 1.100070 3.575392 5.470901 15 S 3.774689 1.966548 1.966338 4.294518 5.586100 16 H 3.333748 1.100059 2.715746 4.975245 5.989662 17 H 4.552022 3.635165 1.091751 2.588513 4.815025 18 O 5.068856 2.817717 2.817343 5.466626 6.983442 19 O 3.921065 2.901551 2.901329 4.418345 5.343086 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.815069 2.588633 0.000000 14 H 5.989632 4.975233 3.779733 0.000000 15 S 5.586234 4.294835 2.638974 2.501806 0.000000 16 H 5.470927 3.575415 1.755607 2.396997 2.501920 17 H 5.897280 5.481086 4.674286 1.755591 2.638759 18 O 6.983646 5.467120 3.315376 2.903221 1.443910 19 O 5.343304 4.418818 3.283563 3.734517 1.448464 16 17 18 19 16 H 0.000000 17 H 3.779732 0.000000 18 O 2.903507 3.314859 0.000000 19 O 3.734643 3.283292 2.476040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341904 0.7271949 0.6735459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0055068211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000194 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568187237416E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002363730 -0.000490982 0.009298277 2 6 -0.002359898 0.000497232 0.009296491 3 6 -0.001609885 0.000618418 -0.003474433 4 6 0.001145818 -0.001528809 -0.002629846 5 6 0.001143189 0.001527185 -0.002630451 6 6 -0.001614818 -0.000618718 -0.003473537 7 6 -0.020173583 0.015276473 0.025328234 8 6 -0.020154634 -0.015249098 0.025322180 9 1 0.000031001 0.000046074 -0.000209935 10 1 -0.000086453 0.000091608 -0.000124465 11 1 -0.000086753 -0.000091941 -0.000124415 12 1 0.000030349 -0.000046029 -0.000209617 13 1 -0.001991362 0.001386814 0.003027658 14 1 0.000515980 0.001366531 0.000924192 15 16 0.036195271 -0.000006771 -0.045314968 16 1 0.000516043 -0.001365608 0.000925094 17 1 -0.001989152 -0.001383897 0.003026565 18 8 0.010170007 -0.000014959 -0.000814042 19 8 0.002682611 -0.000013523 -0.018142982 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314968 RMS 0.010791317 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41986 # 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 0.722342 -0.709716 -0.614464 2 6 0 0.722206 0.709388 -0.614730 3 6 0 1.825070 1.409142 -0.108841 4 6 0 2.907962 0.701152 0.418510 5 6 0 2.908130 -0.700631 0.418723 6 6 0 1.825392 -1.409047 -0.108377 7 6 0 -0.631239 -1.278486 -0.821437 8 6 0 -0.631461 1.277858 -0.821974 9 1 0 1.820128 2.497166 -0.091189 10 1 0 3.751238 1.241071 0.847315 11 1 0 3.751546 -1.240213 0.847677 12 1 0 1.820710 -2.497065 -0.090375 13 1 0 -0.733113 -2.328734 -0.537279 14 1 0 -0.996001 1.207030 -1.858976 15 16 0 -1.652398 -0.000036 0.220224 16 1 0 -0.995834 -1.208159 -1.858442 17 1 0 -0.733481 2.328243 -0.538333 18 8 0 -3.038097 -0.000002 -0.187241 19 8 0 -1.381780 0.000370 1.643661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441562 1.400675 0.000000 4 C 2.799021 2.417681 1.397141 0.000000 5 C 2.417691 2.799007 2.429503 1.401783 0.000000 6 C 1.400681 2.441552 2.818189 2.429508 1.397143 7 C 1.482740 2.413748 3.710066 4.240563 3.794607 8 C 2.413772 1.482742 2.561316 3.794589 4.240572 9 H 3.429729 2.162331 1.088178 2.160750 3.416089 10 H 3.888005 3.405187 2.156990 1.089266 2.159798 11 H 3.405196 3.887991 3.412523 2.159795 1.089266 12 H 2.162336 3.429723 3.906253 3.416091 2.160750 13 H 2.178422 3.369590 4.549679 4.832305 4.101622 14 H 2.859271 2.178998 3.325999 4.547943 4.906050 15 S 2.615290 2.615182 3.766544 4.618211 4.618295 16 H 2.179003 2.859277 4.227159 4.906078 4.547967 17 H 3.369630 2.178429 2.752343 4.101595 4.832324 18 O 3.850599 3.850436 5.063816 6.017821 6.017947 19 O 3.167125 3.166985 3.916605 4.515969 4.516105 6 7 8 9 10 6 C 0.000000 7 C 2.561354 0.000000 8 C 3.710095 2.556344 0.000000 9 H 3.906254 4.560483 2.833910 0.000000 10 H 3.412529 5.323439 4.689982 2.487519 0.000000 11 H 2.156992 4.690011 5.323455 4.310434 2.481284 12 H 1.088177 2.833980 4.560529 4.994231 4.310436 13 H 2.752404 1.092770 3.619239 5.477895 5.896610 14 H 4.227140 2.717964 1.101490 3.566526 5.464563 15 S 3.766738 1.939654 1.939459 4.288523 5.579685 16 H 3.326018 1.101479 2.717962 4.978178 5.987866 17 H 4.549728 3.619266 1.092780 2.597959 4.818160 18 O 5.064104 2.798158 2.797804 5.463279 6.978943 19 O 3.916892 2.876715 2.876510 4.415417 5.340542 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 4.818210 2.598090 0.000000 14 H 5.987835 4.978166 3.783863 0.000000 15 S 5.579817 4.288835 2.615670 2.492175 0.000000 16 H 5.464588 3.566548 1.752194 2.415188 2.492286 17 H 5.896640 5.477970 4.656976 1.752180 2.615473 18 O 6.979142 5.463763 3.295219 2.902030 1.444364 19 O 5.340756 4.415881 3.256070 3.724691 1.448934 16 17 18 19 16 H 0.000000 17 H 3.783867 0.000000 18 O 2.902308 3.294730 0.000000 19 O 3.724812 3.255823 2.468925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525273 0.7295823 0.6748418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3877126399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614816674445E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002935984 -0.000520300 0.009303912 2 6 -0.002931660 0.000526957 0.009301628 3 6 -0.001436976 0.000728429 -0.003055451 4 6 0.000932849 -0.001170614 -0.002912898 5 6 0.000930092 0.001168687 -0.002913504 6 6 -0.001442360 -0.000728411 -0.003054507 7 6 -0.017355684 0.012481263 0.023194555 8 6 -0.017336682 -0.012453527 0.023186091 9 1 0.000040627 0.000057464 -0.000236524 10 1 -0.000057144 0.000074114 -0.000181246 11 1 -0.000057470 -0.000074496 -0.000181228 12 1 0.000039931 -0.000057408 -0.000236223 13 1 -0.001786272 0.001197236 0.002933656 14 1 0.000310121 0.001352169 0.001026336 15 16 0.031680798 -0.000007978 -0.040962113 16 1 0.000309930 -0.001351089 0.001027492 17 1 -0.001784148 -0.001194324 0.002932527 18 8 0.009500821 -0.000014988 -0.001781275 19 8 0.003379213 -0.000013184 -0.017391229 ------------------------------------------------------------------- Cartesian Forces: Max 0.040962113 RMS 0.009684386 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616262 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66411 # 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 0.720362 -0.710036 -0.608602 2 6 0 0.720229 0.709712 -0.608869 3 6 0 1.824204 1.409625 -0.110634 4 6 0 2.908491 0.700507 0.416584 5 6 0 2.908657 -0.699987 0.416797 6 6 0 1.824522 -1.409530 -0.110170 7 6 0 -0.641295 -1.271547 -0.807486 8 6 0 -0.641506 1.270937 -0.808029 9 1 0 1.820462 2.497626 -0.093066 10 1 0 3.750931 1.241554 0.845708 11 1 0 3.751236 -1.240699 0.846070 12 1 0 1.821039 -2.497525 -0.092250 13 1 0 -0.745616 -2.320556 -0.515657 14 1 0 -0.994391 1.217212 -1.851490 15 16 0 -1.645462 -0.000038 0.211075 16 1 0 -0.994226 -1.218333 -1.850947 17 1 0 -0.745969 2.320086 -0.516720 18 8 0 -3.033797 -0.000010 -0.188329 19 8 0 -1.380017 0.000363 1.635664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441189 1.398885 0.000000 4 C 2.797954 2.416637 1.398745 0.000000 5 C 2.416647 2.797939 2.429956 1.400494 0.000000 6 C 1.398891 2.441178 2.819155 2.429962 1.398748 7 C 1.486257 2.412174 3.708500 4.241265 3.798383 8 C 2.412200 1.486257 2.566187 3.798361 4.241273 9 H 3.430028 2.161759 1.088149 2.161756 3.415972 10 H 3.886910 3.403499 2.157572 1.089304 2.159391 11 H 3.403509 3.886896 3.413643 2.159389 1.089304 12 H 2.161765 3.430022 3.907195 3.415974 2.161756 13 H 2.179794 3.367478 4.547776 4.832018 4.104805 14 H 2.863465 2.177518 3.318445 4.543527 4.904546 15 S 2.602516 2.602411 3.758886 4.612102 4.612185 16 H 2.177521 2.863471 4.228286 4.904574 4.543550 17 H 3.367522 2.179800 2.756743 4.104774 4.832037 18 O 3.843758 3.843601 5.058980 6.013937 6.014059 19 O 3.154836 3.154701 3.911855 4.513055 4.513187 6 7 8 9 10 6 C 0.000000 7 C 2.566231 0.000000 8 C 3.708531 2.542484 0.000000 9 H 3.907196 4.558214 2.842046 0.000000 10 H 3.413649 5.323568 4.693529 2.487112 0.000000 11 H 2.157574 4.693563 5.323584 4.311026 2.482253 12 H 1.088149 2.842125 4.558265 4.995152 4.311028 13 H 2.756809 1.093831 3.604877 5.475236 5.895835 14 H 4.228267 2.721864 1.102826 3.557374 5.458347 15 S 3.759075 1.913779 1.913604 4.282926 5.573631 16 H 3.318464 1.102816 2.721866 4.982064 5.986610 17 H 4.547828 3.604904 1.093840 2.607215 4.820949 18 O 5.059260 2.779249 2.778919 5.459953 6.974471 19 O 3.912135 2.851745 2.851560 4.412244 5.337716 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 4.821003 2.607356 0.000000 14 H 5.986580 4.982052 3.789741 0.000000 15 S 5.573760 4.283231 2.592810 2.481887 0.000000 16 H 5.458371 3.557396 1.749200 2.435545 2.481992 17 H 5.895866 5.475315 4.640642 1.749187 2.592634 18 O 6.974666 5.460425 3.275340 2.899467 1.444645 19 O 5.337926 4.412697 3.227587 3.713445 1.449109 16 17 18 19 16 H 0.000000 17 H 3.789749 0.000000 18 O 2.899734 3.274881 0.000000 19 O 3.713558 3.227366 2.462101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708485 0.7320708 0.6760949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7748326682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656377346958E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003327006 -0.000509161 0.009193596 2 6 -0.003322248 0.000516259 0.009190821 3 6 -0.001294138 0.000791217 -0.002608426 4 6 0.000741396 -0.000863169 -0.003165532 5 6 0.000738495 0.000860920 -0.003166162 6 6 -0.001300020 -0.000790855 -0.002607393 7 6 -0.014366269 0.009380738 0.020699466 8 6 -0.014347853 -0.009353532 0.020689011 9 1 0.000046952 0.000064421 -0.000260201 10 1 -0.000024011 0.000055610 -0.000243772 11 1 -0.000024369 -0.000056044 -0.000243797 12 1 0.000046204 -0.000064363 -0.000259914 13 1 -0.001536353 0.000984082 0.002798185 14 1 0.000157362 0.001356841 0.001067532 15 16 0.026590182 -0.000008516 -0.035936925 16 1 0.000156946 -0.001355641 0.001068888 17 1 -0.001534365 -0.000981246 0.002797040 18 8 0.008577463 -0.000014912 -0.002789042 19 8 0.004021632 -0.000012650 -0.016223374 ------------------------------------------------------------------- Cartesian Forces: Max 0.035936925 RMS 0.008444368 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738748 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90832 # 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 0.717861 -0.710387 -0.601981 2 6 0 0.717731 0.710068 -0.602251 3 6 0 1.823303 1.410211 -0.112363 4 6 0 2.908975 0.699969 0.414196 5 6 0 2.909139 -0.699450 0.414409 6 6 0 1.823616 -1.410114 -0.111898 7 6 0 -0.650662 -1.265881 -0.793346 8 6 0 -0.650860 1.265291 -0.793897 9 1 0 1.820889 2.498200 -0.095410 10 1 0 3.750883 1.241949 0.843292 11 1 0 3.751185 -1.241098 0.843654 12 1 0 1.821459 -2.498098 -0.094591 13 1 0 -0.757671 -2.313092 -0.492114 14 1 0 -0.993604 1.229052 -1.842754 15 16 0 -1.638927 -0.000040 0.201987 16 1 0 -0.993444 -1.230162 -1.842199 17 1 0 -0.758007 2.312646 -0.493187 18 8 0 -3.029418 -0.000018 -0.190138 19 8 0 -1.377660 0.000357 1.627207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441037 1.397311 0.000000 4 C 2.796909 2.415537 1.400140 0.000000 5 C 2.415547 2.796892 2.430473 1.399419 0.000000 6 C 1.397318 2.441025 2.820325 2.430480 1.400143 7 C 1.489312 2.411098 3.707520 4.241903 3.801539 8 C 2.411126 1.489309 2.570403 3.801513 4.241910 9 H 3.430497 2.161310 1.088124 2.162698 3.416016 10 H 3.885827 3.401838 2.158044 1.089346 2.159052 11 H 3.401848 3.885812 3.414694 2.159049 1.089346 12 H 2.161316 3.430490 3.908349 3.416019 2.162698 13 H 2.181268 3.365774 4.546275 4.831586 4.107447 14 H 2.868806 2.176433 3.310897 4.539150 4.903602 15 S 2.589479 2.589380 3.751621 4.606350 4.606430 16 H 2.176435 2.868812 4.230598 4.903631 4.539172 17 H 3.365821 2.181274 2.760902 4.107412 4.831606 18 O 3.836188 3.836038 5.054077 6.009968 6.010087 19 O 3.140962 3.140834 3.906400 4.509556 4.509685 6 7 8 9 10 6 C 0.000000 7 C 2.570453 0.000000 8 C 3.707553 2.531171 0.000000 9 H 3.908350 4.556751 2.849121 0.000000 10 H 3.414702 5.323664 4.696411 2.486806 0.000000 11 H 2.158047 4.696450 5.323679 4.311639 2.483048 12 H 1.088123 2.849211 4.556806 4.996298 4.311642 13 H 2.760974 1.094916 3.592673 5.473104 5.894802 14 H 4.230578 2.728288 1.104032 3.547580 5.452079 15 S 3.751805 1.889367 1.889212 4.277847 5.568111 16 H 3.310914 1.104024 2.728293 4.987226 5.985970 17 H 4.546329 3.592697 1.094925 2.615982 4.823138 18 O 5.054349 2.761295 2.760991 5.456697 6.970147 19 O 3.906672 2.826829 2.826667 4.408780 5.334607 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 4.823197 2.616136 0.000000 14 H 5.985938 4.987214 3.798246 0.000000 15 S 5.568237 4.278145 2.570719 2.471452 0.000000 16 H 5.452103 3.547602 1.746727 2.459213 2.471547 17 H 5.894833 5.473188 4.625738 1.746715 2.570565 18 O 6.970336 5.457155 3.256123 2.895909 1.444724 19 O 5.334812 4.409221 3.198117 3.701057 1.448970 16 17 18 19 16 H 0.000000 17 H 3.798256 0.000000 18 O 2.896162 3.255697 0.000000 19 O 3.701159 3.197925 2.455820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889136 0.7346584 0.6772760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1614309000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692470963239E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 -0.003528912 -0.000473221 0.008943521 2 6 -0.003523853 0.000480752 0.008940320 3 6 -0.001172495 0.000805269 -0.002139056 4 6 0.000589981 -0.000610226 -0.003376270 5 6 0.000586908 0.000607653 -0.003376942 6 6 -0.001178887 -0.000804571 -0.002137886 7 6 -0.011312922 0.006136731 0.017937014 8 6 -0.011295873 -0.006111098 0.017925269 9 1 0.000050266 0.000066651 -0.000277623 10 1 0.000013178 0.000037110 -0.000310419 11 1 0.000012790 -0.000037605 -0.000310489 12 1 0.000049456 -0.000066585 -0.000277347 13 1 -0.001248982 0.000758349 0.002619236 14 1 0.000062675 0.001374775 0.001053541 15 16 0.021105986 -0.000008188 -0.030439690 16 1 0.000062089 -0.001373521 0.001055032 17 1 -0.001247186 -0.000755667 0.002618108 18 8 0.007414665 -0.000014707 -0.003799485 19 8 0.004561115 -0.000011901 -0.014646835 ------------------------------------------------------------------- Cartesian Forces: Max 0.030439690 RMS 0.007129692 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979520 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15246 # 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 0.714810 -0.710763 -0.594443 2 6 0 0.714685 0.710451 -0.594716 3 6 0 1.822341 1.410895 -0.113995 4 6 0 2.909443 0.699526 0.411214 5 6 0 2.909604 -0.699010 0.411426 6 6 0 1.822649 -1.410798 -0.113528 7 6 0 -0.659122 -1.261956 -0.779083 8 6 0 -0.659306 1.261387 -0.779645 9 1 0 1.821415 2.498881 -0.098306 10 1 0 3.751230 1.242232 0.839742 11 1 0 3.751528 -1.241386 0.840103 12 1 0 1.821977 -2.498778 -0.097484 13 1 0 -0.768832 -2.306657 -0.466338 14 1 0 -0.993345 1.243252 -1.832842 15 16 0 -1.633008 -0.000043 0.193065 16 1 0 -0.993191 -1.244350 -1.832272 17 1 0 -0.769152 2.306238 -0.467422 18 8 0 -3.025064 -0.000027 -0.192918 19 8 0 -1.374576 0.000349 1.618354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441083 1.395928 0.000000 4 C 2.795832 2.414327 1.401314 0.000000 5 C 2.414339 2.795813 2.431030 1.398537 0.000000 6 C 1.395935 2.441070 2.821692 2.431038 1.401317 7 C 1.491843 2.410752 3.707308 4.242508 3.803949 8 C 2.410781 1.491838 2.573716 3.803919 4.242514 9 H 3.431113 2.160961 1.088099 2.163583 3.416209 10 H 3.884704 3.400157 2.158396 1.089390 2.158752 11 H 3.400168 3.884687 3.415649 2.158749 1.089391 12 H 2.160968 3.431105 3.909707 3.416213 2.163582 13 H 2.182770 3.364557 4.545164 4.830833 4.109245 14 H 2.875691 2.175822 3.303124 4.534664 4.903278 15 S 2.576343 2.576249 3.744925 4.601179 4.601256 16 H 2.175822 2.875697 4.234386 4.903309 4.534687 17 H 3.364606 2.182776 2.764486 4.109207 4.830852 18 O 3.827928 3.827786 5.049185 6.006058 6.006172 19 O 3.125330 3.125209 3.900121 4.505425 4.505549 6 7 8 9 10 6 C 0.000000 7 C 2.573772 0.000000 8 C 3.707341 2.523343 0.000000 9 H 3.909708 4.556359 2.854749 0.000000 10 H 3.415658 5.323792 4.698469 2.486621 0.000000 11 H 2.158400 4.698513 5.323806 4.312255 2.483619 12 H 1.088099 2.854848 4.556418 4.997659 4.312258 13 H 2.764564 1.096014 3.583447 5.471565 5.893337 14 H 4.234364 2.738281 1.105050 3.536678 5.445521 15 S 3.745102 1.867070 1.866940 4.273471 5.563403 16 H 3.303141 1.105043 2.738287 4.994038 5.986007 17 H 4.545220 3.583469 1.096022 2.623813 4.824379 18 O 5.049445 2.744765 2.744490 5.453609 6.966187 19 O 3.900384 2.802319 2.802182 4.404990 5.331266 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824443 2.623977 0.000000 14 H 5.985974 4.994026 3.810459 0.000000 15 S 5.563526 4.273758 2.549918 2.461554 0.000000 16 H 5.445545 3.536700 1.744881 2.487602 2.461636 17 H 5.893370 5.471652 4.612895 1.744870 2.549789 18 O 6.966370 5.454051 3.238191 2.891881 1.444578 19 O 5.331466 4.405416 3.167829 3.687939 1.448529 16 17 18 19 16 H 0.000000 17 H 3.810470 0.000000 18 O 2.892115 3.237801 0.000000 19 O 3.688027 3.167668 2.450473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063293 0.7373241 0.6783372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5381201776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723019553121E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003535769 -0.000422502 0.008528954 2 6 -0.003530611 0.000430384 0.008525463 3 6 -0.001058618 0.000770340 -0.001656516 4 6 0.000500727 -0.000412420 -0.003531711 5 6 0.000497480 0.000409528 -0.003532409 6 6 -0.001065469 -0.000769324 -0.001655161 7 6 -0.008353830 0.002994830 0.015057627 8 6 -0.008338989 -0.002971866 0.015045563 9 1 0.000050727 0.000063948 -0.000284299 10 1 0.000054221 0.000019856 -0.000378099 11 1 0.000053806 -0.000020414 -0.000378211 12 1 0.000049848 -0.000063874 -0.000284025 13 1 -0.000938624 0.000536839 0.002396367 14 1 0.000025272 0.001393278 0.000994486 15 16 0.015517549 -0.000006917 -0.024772233 16 1 0.000024598 -0.001392056 0.000996022 17 1 -0.000937077 -0.000534393 0.002395296 18 8 0.006055655 -0.000014327 -0.004755108 19 8 0.004929104 -0.000010912 -0.012712007 ------------------------------------------------------------------- Cartesian Forces: Max 0.024772233 RMS 0.005827143 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351059 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39649 # 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 0.711222 -0.711157 -0.585883 2 6 0 0.711102 0.710853 -0.586159 3 6 0 1.821305 1.411660 -0.115458 4 6 0 2.909959 0.699170 0.407493 5 6 0 2.910116 -0.698657 0.407705 6 6 0 1.821606 -1.411562 -0.114990 7 6 0 -0.666376 -1.260288 -0.764854 8 6 0 -0.666546 1.259741 -0.765428 9 1 0 1.822040 2.499648 -0.101782 10 1 0 3.752179 1.242377 0.834645 11 1 0 3.752472 -1.241539 0.835004 12 1 0 1.822590 -2.499545 -0.100957 13 1 0 -0.778439 -2.301629 -0.438235 14 1 0 -0.993195 1.260504 -1.821889 15 16 0 -1.628010 -0.000045 0.184493 16 1 0 -0.993049 -1.261588 -1.821301 17 1 0 -0.778741 2.301238 -0.439332 18 8 0 -3.020926 -0.000038 -0.196967 19 8 0 -1.370669 0.000341 1.609292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441298 1.394719 0.000000 4 C 2.794684 2.412976 1.402243 0.000000 5 C 2.412988 2.794664 2.431593 1.397826 0.000000 6 C 1.394726 2.441283 2.823222 2.431602 1.402248 7 C 1.493772 2.411385 3.708043 4.243118 3.805473 8 C 2.411415 1.493764 2.575839 3.805440 4.243121 9 H 3.431842 2.160693 1.088075 2.164406 3.416525 10 H 3.883505 3.398434 2.158616 1.089435 2.158462 11 H 3.398445 3.883487 3.416467 2.158459 1.089435 12 H 2.160700 3.431834 3.911232 3.416529 2.164405 13 H 2.184146 3.363876 4.544378 4.829527 4.109815 14 H 2.884474 2.175723 3.294870 4.529884 4.903594 15 S 2.563428 2.563343 3.739072 4.596933 4.597007 16 H 2.175723 2.884481 4.239899 4.903628 4.529907 17 H 3.363925 2.184151 2.767036 4.109774 4.829546 18 O 3.819146 3.819014 5.044476 6.002471 6.002579 19 O 3.107940 3.107830 3.892979 4.500717 4.500837 6 7 8 9 10 6 C 0.000000 7 C 2.575901 0.000000 8 C 3.708077 2.520030 0.000000 9 H 3.911233 4.557303 2.858471 0.000000 10 H 3.416477 5.324037 4.699539 2.486577 0.000000 11 H 2.158620 4.699587 5.324050 4.312843 2.483916 12 H 1.088074 2.858579 4.557363 4.999193 4.312846 13 H 2.767118 1.097100 3.578118 5.470645 5.891239 14 H 4.239875 2.752913 1.105807 3.524173 5.438389 15 S 3.739240 1.847759 1.847654 4.270043 5.559923 16 H 3.294886 1.105801 2.752920 5.002836 5.986742 17 H 4.544435 3.578137 1.097106 2.630089 4.824255 18 O 5.044724 2.730317 2.730073 5.450854 6.962957 19 O 3.893230 2.778810 2.778700 4.400875 5.327879 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 4.824322 2.630262 0.000000 14 H 5.986706 5.002821 3.827455 0.000000 15 S 5.560040 4.270319 2.531175 2.453069 0.000000 16 H 5.438412 3.524195 1.743736 2.522092 2.453136 17 H 5.891273 5.470735 4.602867 1.743726 2.531071 18 O 6.963132 5.451275 3.222465 2.888085 1.444205 19 O 5.328072 4.401282 3.137224 3.674712 1.447853 16 17 18 19 16 H 0.000000 17 H 3.827466 0.000000 18 O 2.888296 3.222112 0.000000 19 O 3.674783 3.137096 2.446614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225148 0.7400064 0.6792060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8900146771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748368810009E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003350556 -0.000362432 0.007936348 2 6 -0.003345576 0.000370500 0.007932805 3 6 -0.000935668 0.000689540 -0.001178488 4 6 0.000496776 -0.000267166 -0.003618562 5 6 0.000493401 0.000263982 -0.003619235 6 6 -0.000942835 -0.000688256 -0.001176895 7 6 -0.005703287 0.000287059 0.012279916 8 6 -0.005691356 -0.000267660 0.012268641 9 1 0.000048309 0.000056466 -0.000274959 10 1 0.000097678 0.000005306 -0.000441466 11 1 0.000097239 -0.000005920 -0.000441604 12 1 0.000047364 -0.000056387 -0.000274679 13 1 -0.000631270 0.000342512 0.002134978 14 1 0.000035489 0.001392144 0.000905728 15 16 0.010246663 -0.000004866 -0.019351742 16 1 0.000034828 -0.001391046 0.000907207 17 1 -0.000630024 -0.000340369 0.002134007 18 8 0.004595434 -0.000013725 -0.005573203 19 8 0.005037391 -0.000009683 -0.010548797 ------------------------------------------------------------------- Cartesian Forces: Max 0.019351742 RMS 0.004648805 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843569 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64037 # 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 0.707210 -0.711551 -0.576363 2 6 0 0.707096 0.711258 -0.576643 3 6 0 1.820223 1.412465 -0.116647 4 6 0 2.910644 0.698889 0.402922 5 6 0 2.910798 -0.698379 0.403133 6 6 0 1.820514 -1.412365 -0.116177 7 6 0 -0.672136 -1.261207 -0.750914 8 6 0 -0.672293 1.260682 -0.751502 9 1 0 1.822744 2.500455 -0.105702 10 1 0 3.753989 1.242371 0.827603 11 1 0 3.754275 -1.241542 0.827960 12 1 0 1.823279 -2.500350 -0.104872 13 1 0 -0.785753 -2.298294 -0.408213 14 1 0 -0.992652 1.281102 -1.810150 15 16 0 -1.624274 -0.000047 0.176520 16 1 0 -0.992516 -1.282171 -1.809542 17 1 0 -0.786039 2.297933 -0.409323 18 8 0 -3.017279 -0.000051 -0.202542 19 8 0 -1.365992 0.000333 1.600374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441635 1.393678 0.000000 4 C 2.793468 2.411499 1.402912 0.000000 5 C 2.411511 2.793446 2.432116 1.397268 0.000000 6 C 1.393685 2.441619 2.824830 2.432126 1.402917 7 C 1.495053 2.413145 3.709807 4.243775 3.806049 8 C 2.413173 1.495043 2.576570 3.806014 4.243776 9 H 3.432626 2.160481 1.088048 2.165148 3.416916 10 H 3.882241 3.396696 2.158702 1.089476 2.158161 11 H 3.396707 3.882221 3.417103 2.158157 1.089476 12 H 2.160489 3.432617 3.912834 3.416920 2.165147 13 H 2.185169 3.363684 4.543771 4.827463 4.108831 14 H 2.895243 2.176099 3.285951 4.524642 4.904476 15 S 2.551253 2.551176 3.734394 4.594046 4.594116 16 H 2.176098 2.895251 4.247170 4.904513 4.524665 17 H 3.363732 2.185174 2.768089 4.108790 4.827481 18 O 3.810222 3.810103 5.040238 5.999615 5.999717 19 O 3.089196 3.089096 3.885131 4.495720 4.495834 6 7 8 9 10 6 C 0.000000 7 C 2.576634 0.000000 8 C 3.709838 2.521888 0.000000 9 H 3.912835 4.559695 2.859948 0.000000 10 H 3.417114 5.324491 4.699562 2.486673 0.000000 11 H 2.158705 4.699611 5.324503 4.313361 2.483913 12 H 1.088047 2.860060 4.559755 5.000805 4.313365 13 H 2.768173 1.098136 3.577293 5.470261 5.888362 14 H 4.247142 2.772732 1.106248 3.509760 5.430455 15 S 3.734552 1.832273 1.832193 4.267797 5.558168 16 H 3.285966 1.106244 2.772741 5.013683 5.988084 17 H 4.543827 3.577308 1.098142 2.634188 4.822453 18 O 5.040470 2.718625 2.718412 5.448644 6.960954 19 O 3.885368 2.757078 2.756994 4.396515 5.324852 11 12 13 14 15 11 H 0.000000 12 H 2.486668 0.000000 13 H 4.822521 2.634368 0.000000 14 H 5.988045 5.013663 3.849716 0.000000 15 S 5.558281 4.268059 2.515347 2.446865 0.000000 16 H 5.430478 3.509781 1.743267 2.563273 2.446917 17 H 5.888396 5.470352 4.596227 1.743259 2.515266 18 O 6.961119 5.449040 3.209974 2.885286 1.443658 19 O 5.325037 4.396901 3.107215 3.662162 1.447090 16 17 18 19 16 H 0.000000 17 H 3.849726 0.000000 18 O 2.885472 3.209660 0.000000 19 O 3.662216 3.107121 2.444843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368264 0.7425852 0.6797937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1984800367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769280883529E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002999674 -0.000296712 0.007184932 2 6 -0.002995157 0.000304712 0.007181660 3 6 -0.000787825 0.000573096 -0.000733659 4 6 0.000592100 -0.000167995 -0.003630221 5 6 0.000588695 0.000164576 -0.003630763 6 6 -0.000795036 -0.000571636 -0.000731812 7 6 -0.003581807 -0.001652990 0.009850950 8 6 -0.003573087 0.001668474 0.009841421 9 1 0.000043072 0.000045339 -0.000245705 10 1 0.000140097 -0.000005200 -0.000493140 11 1 0.000139643 0.000004546 -0.000493284 12 1 0.000042080 -0.000045261 -0.000245407 13 1 -0.000363477 0.000198111 0.001851281 14 1 0.000072869 0.001348735 0.000806098 15 16 0.005777042 -0.000002546 -0.014631123 16 1 0.000072316 -0.001347830 0.000807430 17 1 -0.000362555 -0.000196297 0.001850450 18 8 0.003189595 -0.000012863 -0.006158452 19 8 0.004801109 -0.000008259 -0.008380654 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631123 RMS 0.003694654 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450609 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88415 # 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 0.703012 -0.711922 -0.566156 2 6 0 0.702904 0.711641 -0.566441 3 6 0 1.819173 1.413243 -0.117448 4 6 0 2.911685 0.698670 0.397473 5 6 0 2.911833 -0.698166 0.397683 6 6 0 1.819454 -1.413140 -0.116975 7 6 0 -0.676315 -1.264523 -0.737482 8 6 0 -0.676461 1.264019 -0.738082 9 1 0 1.823478 2.501227 -0.109696 10 1 0 3.756906 1.242232 0.818399 11 1 0 3.757184 -1.241415 0.818754 12 1 0 1.823995 -2.501120 -0.108861 13 1 0 -0.790374 -2.296590 -0.377186 14 1 0 -0.991318 1.304551 -1.797935 15 16 0 -1.622014 -0.000048 0.169357 16 1 0 -0.991191 -1.305606 -1.797305 17 1 0 -0.790646 2.296259 -0.378310 18 8 0 -3.014381 -0.000065 -0.209726 19 8 0 -1.360869 0.000324 1.592011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442024 1.392801 0.000000 4 C 2.792237 2.409981 1.403332 0.000000 5 C 2.409993 2.792214 2.432553 1.396836 0.000000 6 C 1.392807 2.442007 2.826383 2.432564 1.403337 7 C 1.495748 2.415932 3.712456 4.244525 3.805807 8 C 2.415957 1.495737 2.575974 3.805771 4.244524 9 H 3.433384 2.160305 1.088020 2.165785 3.417319 10 H 3.880977 3.395031 2.158672 1.089512 2.157845 11 H 3.395041 3.880955 3.417538 2.157840 1.089513 12 H 2.160313 3.433374 3.914375 3.417324 2.165784 13 H 2.185654 3.363800 4.543133 4.824616 4.106302 14 H 2.907610 2.176812 3.276387 4.518887 4.905732 15 S 2.540372 2.540304 3.731142 4.592894 4.592959 16 H 2.176812 2.907623 4.255843 4.905773 4.518910 17 H 3.363845 2.185658 2.767476 4.106262 4.824635 18 O 3.801683 3.801576 5.036785 5.997931 5.998025 19 O 3.069948 3.069861 3.877016 4.491027 4.491135 6 7 8 9 10 6 C 0.000000 7 C 2.576039 0.000000 8 C 3.712485 2.528543 0.000000 9 H 3.914376 4.563327 2.859238 0.000000 10 H 3.417550 5.325226 4.698707 2.486880 0.000000 11 H 2.158675 4.698757 5.325236 4.313769 2.483646 12 H 1.088019 2.859351 4.563384 5.002347 4.313773 13 H 2.767561 1.099083 3.580665 5.470175 5.884763 14 H 4.255809 2.797129 1.106375 3.493603 5.421690 15 S 3.731289 1.820880 1.820820 4.266809 5.558534 16 H 3.276400 1.106372 2.797138 5.026167 5.989809 17 H 4.543189 3.580677 1.099088 2.635870 4.819058 18 O 5.036998 2.709970 2.709786 5.447141 6.960652 19 O 3.877237 2.737698 2.737640 4.392082 5.322821 11 12 13 14 15 11 H 0.000000 12 H 2.486875 0.000000 13 H 4.819123 2.636050 0.000000 14 H 5.989764 5.026141 3.876483 0.000000 15 S 5.558640 4.267054 2.502887 2.443357 0.000000 16 H 5.421711 3.493618 1.743306 2.610157 2.443395 17 H 5.884799 5.470265 4.592849 1.743298 2.502826 18 O 6.960806 5.447508 3.201293 2.883958 1.443049 19 O 5.322998 4.392443 3.078801 3.650932 1.446423 16 17 18 19 16 H 0.000000 17 H 3.876493 0.000000 18 O 2.884119 3.201019 0.000000 19 O 3.650969 3.078739 2.445477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489387 0.7449040 0.6800279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4493582433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786699440173E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540584 -0.000230971 0.006339252 2 6 -0.002536780 0.000238623 0.006336543 3 6 -0.000608530 0.000439274 -0.000354038 4 6 0.000776655 -0.000104780 -0.003574702 5 6 0.000773340 0.000101228 -0.003574987 6 6 -0.000615469 -0.000437783 -0.000351963 7 6 -0.002098278 -0.002677206 0.007929619 8 6 -0.002092518 0.002689137 0.007922321 9 1 0.000035812 0.000032928 -0.000197664 10 1 0.000176773 -0.000011158 -0.000526605 11 1 0.000176322 0.000010488 -0.000526715 12 1 0.000034813 -0.000032849 -0.000197344 13 1 -0.000167020 0.000112656 0.001570240 14 1 0.000112255 0.001250964 0.000711397 15 16 0.002434675 -0.000000610 -0.010893429 16 1 0.000111860 -0.001250268 0.000712528 17 1 -0.000166399 -0.000111154 0.001569583 18 8 0.002004750 -0.000011769 -0.006446910 19 8 0.004188323 -0.000006748 -0.006447126 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893429 RMS 0.002989706 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198087 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12800 # 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 0.698907 -0.712247 -0.555610 2 6 0 0.698805 0.711979 -0.555899 3 6 0 1.818275 1.413927 -0.117796 4 6 0 2.913301 0.698499 0.391170 5 6 0 2.913444 -0.698001 0.391380 6 6 0 1.818543 -1.413823 -0.117319 7 6 0 -0.679132 -1.269522 -0.724571 8 6 0 -0.679270 1.269036 -0.725182 9 1 0 1.824187 2.501895 -0.113258 10 1 0 3.761091 1.242008 0.807045 11 1 0 3.761359 -1.241206 0.807398 12 1 0 1.824683 -2.501787 -0.112416 13 1 0 -0.792562 -2.296036 -0.346110 14 1 0 -0.989081 1.329695 -1.785444 15 16 0 -1.621195 -0.000048 0.163056 16 1 0 -0.988961 -1.330738 -1.784793 17 1 0 -0.792824 2.295734 -0.347247 18 8 0 -3.012332 -0.000080 -0.218409 19 8 0 -1.355864 0.000316 1.584468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442393 1.392077 0.000000 4 C 2.791083 2.408551 1.403556 0.000000 5 C 2.408562 2.791059 2.432879 1.396500 0.000000 6 C 1.392082 2.442376 2.827750 2.432891 1.403561 7 C 1.496026 2.419402 3.715658 4.245417 3.805073 8 C 2.419424 1.496015 2.574420 3.805039 4.245414 9 H 3.434042 2.160142 1.087993 2.166300 3.417671 10 H 3.879809 3.393544 2.158569 1.089542 2.157526 11 H 3.393553 3.879787 3.417790 2.157522 1.089542 12 H 2.160149 3.434031 3.915723 3.417677 2.166299 13 H 2.185579 3.363977 4.542293 4.821229 4.102692 14 H 2.920843 2.177685 3.266403 4.512720 4.907119 15 S 2.531123 2.531063 3.729364 4.593655 4.593715 16 H 2.177686 2.920861 4.265283 4.907165 4.512743 17 H 3.364020 2.185583 2.765514 4.102656 4.821249 18 O 3.793966 3.793872 5.034312 5.997727 5.997813 19 O 3.051190 3.051115 3.869257 4.487448 4.487549 6 7 8 9 10 6 C 0.000000 7 C 2.574482 0.000000 8 C 3.715683 2.538558 0.000000 9 H 3.915724 4.567701 2.856867 0.000000 10 H 3.417803 5.326275 4.697366 2.487140 0.000000 11 H 2.158571 4.697413 5.326284 4.314052 2.483214 12 H 1.087992 2.856974 4.567753 5.003682 4.314056 13 H 2.765595 1.099923 3.586959 5.470077 5.880755 14 H 4.265241 2.824438 1.106262 3.476310 5.412284 15 S 3.729500 1.812989 1.812944 4.266934 5.561153 16 H 3.266412 1.106260 2.824449 5.039534 5.991630 17 H 4.542347 3.586970 1.099926 2.635526 4.814651 18 O 5.034505 2.703980 2.703822 5.446361 6.962298 19 O 3.869461 2.720683 2.720646 4.387812 5.322538 11 12 13 14 15 11 H 0.000000 12 H 2.487134 0.000000 13 H 4.814711 2.635701 0.000000 14 H 5.991581 5.039499 3.905923 0.000000 15 S 5.561253 4.267161 2.493481 2.442220 0.000000 16 H 5.412301 3.476319 1.743612 2.660434 2.442248 17 H 5.880793 5.470164 4.591771 1.743605 2.493436 18 O 6.962440 5.446696 3.196108 2.883998 1.442490 19 O 5.322705 4.388145 3.052487 3.641165 1.445964 16 17 18 19 16 H 0.000000 17 H 3.905933 0.000000 18 O 2.884137 3.195869 0.000000 19 O 3.641187 3.052455 2.448316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591286 0.7468300 0.6798805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6407282311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801420538588E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043646 -0.000172770 0.005486069 2 6 -0.002040638 0.000179847 0.005484068 3 6 -0.000404963 0.000307934 -0.000059569 4 6 0.001014069 -0.000066335 -0.003473005 5 6 0.001010975 0.000062764 -0.003472927 6 6 -0.000411336 -0.000306533 -0.000057353 7 6 -0.001181529 -0.002923699 0.006500988 8 6 -0.001178069 0.002932876 0.006495892 9 1 0.000028388 0.000021710 -0.000138406 10 1 0.000204223 -0.000013284 -0.000540062 11 1 0.000203787 0.000012627 -0.000540111 12 1 0.000027429 -0.000021638 -0.000138067 13 1 -0.000048896 0.000075745 0.001312799 14 1 0.000137036 0.001106707 0.000628387 15 16 0.000214474 0.000000518 -0.008115521 16 1 0.000136798 -0.001106173 0.000629298 17 1 -0.000048516 -0.000074509 0.001312328 18 8 0.001130828 -0.000010517 -0.006445570 19 8 0.003249585 -0.000005270 -0.004869238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115521 RMS 0.002478419 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019479 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37198 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695121 -0.712519 -0.544971 2 6 0 0.695025 0.712265 -0.545264 3 6 0 1.817656 1.414476 -0.117684 4 6 0 2.915710 0.698359 0.384020 5 6 0 2.915846 -0.697869 0.384231 6 6 0 1.817912 -1.414369 -0.117203 7 6 0 -0.680958 -1.275327 -0.712018 8 6 0 -0.681091 1.274859 -0.712638 9 1 0 1.824851 2.502421 -0.115928 10 1 0 3.766629 1.241761 0.793653 11 1 0 3.766887 -1.240974 0.794005 12 1 0 1.825325 -2.502311 -0.115077 13 1 0 -0.793028 -2.295993 -0.315607 14 1 0 -0.986073 1.355248 -1.772727 15 16 0 -1.621612 -0.000047 0.157541 16 1 0 -0.985958 -1.356281 -1.772057 17 1 0 -0.793283 2.295718 -0.316755 18 8 0 -3.011057 -0.000095 -0.228399 19 8 0 -1.351664 0.000309 1.577827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442696 1.391483 0.000000 4 C 2.790093 2.407323 1.403657 0.000000 5 C 2.407333 2.790069 2.433093 1.396228 0.000000 6 C 1.391488 2.442679 2.828845 2.433106 1.403662 7 C 1.496079 2.423150 3.719052 4.246500 3.804237 8 C 2.423167 1.496068 2.572391 3.804206 4.246496 9 H 3.434561 2.159977 1.087971 2.166694 3.417936 10 H 3.878826 3.392318 2.158440 1.089564 2.157226 11 H 3.392326 3.878805 3.417909 2.157222 1.089564 12 H 2.159983 3.434550 3.916795 3.417942 2.166692 13 H 2.185082 3.364023 4.541191 4.817713 4.098722 14 H 2.934188 2.178574 3.256312 4.506326 4.908435 15 S 2.523567 2.523515 3.728966 4.596342 4.596398 16 H 2.178576 2.934212 4.274844 4.908485 4.506346 17 H 3.364063 2.185086 2.762828 4.098691 4.817737 18 O 3.787284 3.787202 5.032866 5.999122 5.999199 19 O 3.033764 3.033699 3.862540 4.485859 4.485952 6 7 8 9 10 6 C 0.000000 7 C 2.572448 0.000000 8 C 3.719073 2.550186 0.000000 9 H 3.916796 4.572285 2.853545 0.000000 10 H 3.417921 5.327647 4.695979 2.487389 0.000000 11 H 2.158442 4.696022 5.327654 4.314220 2.482736 12 H 1.087970 2.853644 4.572331 5.004732 4.314224 13 H 2.762903 1.100663 3.594599 5.469729 5.876788 14 H 4.274795 2.852740 1.106013 3.458654 5.402533 15 S 3.729090 1.807568 1.807534 4.267932 5.565957 16 H 3.256317 1.106011 2.852755 5.053018 5.993311 17 H 4.541245 3.594609 1.100665 2.633949 4.810055 18 O 5.033038 2.699901 2.699766 5.446214 6.965905 19 O 3.862725 2.705640 2.705620 4.384019 5.324759 11 12 13 14 15 11 H 0.000000 12 H 2.487381 0.000000 13 H 4.810107 2.634113 0.000000 14 H 5.993256 5.052972 3.935991 0.000000 15 S 5.566050 4.268140 2.486319 2.442676 0.000000 16 H 5.402546 3.458653 1.743998 2.711529 2.442698 17 H 5.876831 5.469814 4.591711 1.743991 2.486287 18 O 6.966034 5.446514 3.193494 2.884868 1.442050 19 O 5.324916 4.384323 3.028229 3.632593 1.445713 16 17 18 19 16 H 0.000000 17 H 3.936003 0.000000 18 O 2.884987 3.193287 0.000000 19 O 3.632603 3.028223 2.452762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680500 0.7482796 0.6793552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7797826757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813975635092E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001565174 -0.000127131 0.004696631 2 6 -0.001562915 0.000133491 0.004695317 3 6 -0.000192884 0.000193101 0.000147161 4 6 0.001257824 -0.000043296 -0.003347366 5 6 0.001255030 0.000039820 -0.003346887 6 6 -0.000198500 -0.000191868 0.000149417 7 6 -0.000656269 -0.002687974 0.005437319 8 6 -0.000654377 0.002695203 0.005434093 9 1 0.000023037 0.000012940 -0.000078686 10 1 0.000221549 -0.000013031 -0.000536887 11 1 0.000221139 0.000012414 -0.000536857 12 1 0.000022157 -0.000012876 -0.000078341 13 1 0.000008328 0.000067503 0.001087222 14 1 0.000144773 0.000937574 0.000555782 15 16 -0.001125678 0.000000874 -0.006079479 16 1 0.000144656 -0.000937132 0.000556480 17 1 0.000008540 -0.000066493 0.001086935 18 8 0.000556275 -0.000009200 -0.006219966 19 8 0.002092489 -0.000003919 -0.003621888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219966 RMS 0.002091901 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773119 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61604 # 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 0.691811 -0.712740 -0.534362 2 6 0 0.691720 0.712501 -0.534657 3 6 0 1.817438 1.414871 -0.117154 4 6 0 2.919084 0.698238 0.375997 5 6 0 2.919214 -0.697756 0.376209 6 6 0 1.817682 -1.414760 -0.116667 7 6 0 -0.682110 -1.281223 -0.699667 8 6 0 -0.682239 1.280770 -0.700293 9 1 0 1.825513 2.502797 -0.117421 10 1 0 3.773558 1.241538 0.778342 11 1 0 3.773804 -1.240768 0.778697 12 1 0 1.825963 -2.502684 -0.116561 13 1 0 -0.792502 -2.295944 -0.286081 14 1 0 -0.982502 1.380100 -1.759810 15 16 0 -1.623030 -0.000047 0.152720 16 1 0 -0.982389 -1.381121 -1.759125 17 1 0 -0.792753 2.295696 -0.287236 18 8 0 -3.010396 -0.000111 -0.239501 19 8 0 -1.348995 0.000303 1.572124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442914 1.390998 0.000000 4 C 2.789329 2.406376 1.403703 0.000000 5 C 2.406385 2.789306 2.433209 1.395994 0.000000 6 C 1.391002 2.442897 2.829631 2.433221 1.403707 7 C 1.496048 2.426844 3.722363 4.247813 3.803614 8 C 2.426857 1.496038 2.570296 3.803587 4.247810 9 H 3.434938 2.159799 1.087956 2.166977 3.418097 10 H 3.878087 3.391397 2.158323 1.089579 2.156960 11 H 3.391404 3.878067 3.417943 2.156956 1.089579 12 H 2.159805 3.434927 3.917564 3.418103 2.166976 13 H 2.184345 3.363844 4.539876 4.814493 4.095078 14 H 2.947037 2.179383 3.246413 4.499887 4.909527 15 S 2.517639 2.517594 3.729832 4.600897 4.600948 16 H 2.179386 2.947069 4.284002 4.909579 4.499905 17 H 3.363880 2.184350 2.760050 4.095055 4.814520 18 O 3.781682 3.781613 5.032408 6.002104 6.002173 19 O 3.018378 3.018322 3.857585 4.487129 4.487216 6 7 8 9 10 6 C 0.000000 7 C 2.570347 0.000000 8 C 3.722380 2.561993 0.000000 9 H 3.917565 4.576679 2.849897 0.000000 10 H 3.417955 5.329335 4.694894 2.487577 0.000000 11 H 2.158324 4.694930 5.329342 4.314295 2.482307 12 H 1.087955 2.849985 4.576718 5.005481 4.314299 13 H 2.760117 1.101317 3.602307 5.469037 5.873302 14 H 4.283946 2.880413 1.105713 3.441343 5.392729 15 S 3.729944 1.803692 1.803666 4.269620 5.572800 16 H 3.246413 1.105712 2.880431 5.065997 5.994673 17 H 4.539928 3.602317 1.101319 2.631928 4.806027 18 O 5.032560 2.697019 2.696905 5.446602 6.971350 19 O 3.857753 2.692225 2.692218 4.381158 5.330226 11 12 13 14 15 11 H 0.000000 12 H 2.487570 0.000000 13 H 4.806069 2.632078 0.000000 14 H 5.994616 5.065941 3.965007 0.000000 15 S 5.572886 4.269808 2.480619 2.443942 0.000000 16 H 5.392737 3.441331 1.744367 2.761221 2.443960 17 H 5.873349 5.469118 4.591640 1.744361 2.480596 18 O 6.971465 5.446867 3.192503 2.885944 1.441743 19 O 5.330371 4.381433 3.005888 3.624906 1.445615 16 17 18 19 16 H 0.000000 17 H 3.965022 0.000000 18 O 2.886045 3.192326 0.000000 19 O 3.624907 3.005903 2.458096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763064 0.7491983 0.6784636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8744921809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824735380349E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001138770 -0.000094075 0.004011733 2 6 -0.001137139 0.000099655 0.004010958 3 6 0.000011377 0.000101708 0.000274353 4 6 0.001468493 -0.000029089 -0.003212910 5 6 0.001466031 0.000025818 -0.003212065 6 6 0.000006586 -0.000100674 0.000276551 7 6 -0.000354470 -0.002243207 0.004610134 8 6 -0.000353544 0.002249073 0.004608366 9 1 0.000021318 0.000006608 -0.000027955 10 1 0.000229679 -0.000011839 -0.000522785 11 1 0.000229307 0.000011269 -0.000522674 12 1 0.000020545 -0.000006549 -0.000027619 13 1 0.000029473 0.000069912 0.000893459 14 1 0.000141054 0.000766281 0.000489496 15 16 -0.001868078 0.000000743 -0.004555347 16 1 0.000141017 -0.000765875 0.000489998 17 1 0.000029582 -0.000069100 0.000893343 18 8 0.000215931 -0.000007907 -0.005855455 19 8 0.000841606 -0.000002753 -0.002621581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855455 RMS 0.001791070 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348359 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86009 # 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 0.689088 -0.712918 -0.523851 2 6 0 0.689001 0.712693 -0.524148 3 6 0 1.817728 1.415114 -0.116285 4 6 0 2.923509 0.698128 0.367095 5 6 0 2.923633 -0.697655 0.367310 6 6 0 1.817959 -1.415001 -0.115792 7 6 0 -0.682773 -1.286726 -0.687486 8 6 0 -0.682900 1.286289 -0.688115 9 1 0 1.826276 2.503031 -0.117685 10 1 0 3.781838 1.241367 0.761260 11 1 0 3.782073 -1.240614 0.761620 12 1 0 1.826701 -2.502916 -0.116813 13 1 0 -0.791498 -2.295610 -0.257951 14 1 0 -0.978535 1.403348 -1.746818 15 16 0 -1.625238 -0.000046 0.148561 16 1 0 -0.978422 -1.404357 -1.746120 17 1 0 -0.791746 2.295386 -0.259109 18 8 0 -3.010171 -0.000126 -0.251501 19 8 0 -1.348557 0.000298 1.567442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443043 1.390602 0.000000 4 C 2.788812 2.405734 1.403737 0.000000 5 C 2.405741 2.788792 2.433245 1.395783 0.000000 6 C 1.390605 2.443028 2.830116 2.433256 1.403741 7 C 1.496006 2.430251 3.725415 4.249360 3.803388 8 C 2.430260 1.495998 2.568410 3.803366 4.249357 9 H 3.435185 2.159610 1.087951 2.167166 3.418157 10 H 3.877608 3.390784 2.158240 1.089589 2.156738 11 H 3.390789 3.877590 3.417932 2.156734 1.089589 12 H 2.159615 3.435175 3.918041 3.418163 2.167165 13 H 2.183518 3.363425 4.538459 4.811905 4.092262 14 H 2.958918 2.180046 3.236953 4.493542 4.910261 15 S 2.513251 2.513212 3.731868 4.607202 4.607249 16 H 2.180050 2.958955 4.292346 4.910315 4.493556 17 H 3.363458 2.183523 2.757650 4.092247 4.811937 18 O 3.777137 3.777078 5.032872 6.006561 6.006621 19 O 3.005692 3.005644 3.855127 4.492032 4.492111 6 7 8 9 10 6 C 0.000000 7 C 2.568453 0.000000 8 C 3.725429 2.573016 0.000000 9 H 3.918041 4.580639 2.846368 0.000000 10 H 3.417943 5.331311 4.694315 2.487683 0.000000 11 H 2.158241 4.694346 5.331318 4.314301 2.481981 12 H 1.087950 2.846444 4.580672 5.005947 4.314305 13 H 2.757707 1.101893 3.609271 5.468031 5.870639 14 H 4.292286 2.906227 1.105421 3.424959 5.383108 15 S 3.731969 1.800767 1.800746 4.271912 5.581486 16 H 3.236948 1.105419 2.906249 5.077973 5.995573 17 H 4.538510 3.609281 1.101894 2.630049 4.803102 18 O 5.033004 2.694848 2.694751 5.447469 6.978422 19 O 3.855279 2.680373 2.680375 4.379827 5.339582 11 12 13 14 15 11 H 0.000000 12 H 2.487676 0.000000 13 H 4.803133 2.630182 0.000000 14 H 5.995514 5.077909 3.991741 0.000000 15 S 5.581565 4.272080 2.475882 2.445445 0.000000 16 H 5.383111 3.424936 1.744683 2.807705 2.445460 17 H 5.870690 5.468109 4.590996 1.744678 2.475866 18 O 6.978524 5.447699 3.192460 2.886738 1.441557 19 O 5.339717 4.380075 2.985561 3.617981 1.445606 16 17 18 19 16 H 0.000000 17 H 3.991760 0.000000 18 O 2.886823 3.192310 0.000000 19 O 3.617976 2.985591 2.463639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842305 0.7495484 0.6772204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9295798474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834027489272E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779908 -0.000070455 0.003446000 2 6 -0.000778742 0.000075247 0.003445593 3 6 0.000195272 0.000035415 0.000334421 4 6 0.001622214 -0.000019479 -0.003077340 5 6 0.001620081 0.000016479 -0.003076224 6 6 0.000191279 -0.000034569 0.000336500 7 6 -0.000164874 -0.001765659 0.003941894 8 6 -0.000164493 0.001770524 0.003941208 9 1 0.000023499 0.000002164 0.000008372 10 1 0.000230290 -0.000010643 -0.000502917 11 1 0.000229959 0.000010139 -0.000502744 12 1 0.000022841 -0.000002110 0.000008688 13 1 0.000033856 0.000071703 0.000730167 14 1 0.000132127 0.000609537 0.000426957 15 16 -0.002234941 0.000000427 -0.003382919 16 1 0.000132136 -0.000609136 0.000427285 17 1 0.000033911 -0.000071068 0.000730192 18 8 0.000039385 -0.000006705 -0.005431705 19 8 -0.000383892 -0.000001810 -0.001803426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431705 RMS 0.001561718 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10408 # 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 0.687019 -0.713057 -0.513509 2 6 0 0.686934 0.712846 -0.513806 3 6 0 1.818594 1.415227 -0.115198 4 6 0 2.928947 0.698026 0.357390 5 6 0 2.929064 -0.697562 0.357608 6 6 0 1.818813 -1.415111 -0.114698 7 6 0 -0.683023 -1.291559 -0.675570 8 6 0 -0.683149 1.291136 -0.676200 9 1 0 1.827272 2.503146 -0.116899 10 1 0 3.791312 1.241254 0.742672 11 1 0 3.791534 -1.240519 0.743039 12 1 0 1.827673 -2.503029 -0.116016 13 1 0 -0.790300 -2.294919 -0.231695 14 1 0 -0.974284 1.424298 -1.733987 15 16 0 -1.628044 -0.000046 0.145075 16 1 0 -0.974171 -1.425293 -1.733279 17 1 0 -0.790547 2.294716 -0.232851 18 8 0 -3.010209 -0.000141 -0.264146 19 8 0 -1.350883 0.000295 1.563899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443094 1.390281 0.000000 4 C 2.788523 2.405374 1.403780 0.000000 5 C 2.405380 2.788505 2.433221 1.395587 0.000000 6 C 1.390284 2.443080 2.830338 2.433231 1.403783 7 C 1.495975 2.433226 3.728109 4.251092 3.803612 8 C 2.433232 1.495968 2.566874 3.803594 4.251090 9 H 3.435322 2.159416 1.087955 2.167279 3.418133 10 H 3.877365 3.390445 2.158199 1.089593 2.156561 11 H 3.390449 3.877349 3.417901 2.156557 1.089594 12 H 2.159420 3.435313 3.918266 3.418138 2.167278 13 H 2.182699 3.362805 4.537078 4.810149 4.090538 14 H 2.969474 2.180516 3.228116 4.487376 4.910518 15 S 2.510305 2.510271 3.734977 4.615035 4.615077 16 H 2.180521 2.969516 4.299567 4.910571 4.487388 17 H 3.362837 2.182705 2.755896 4.090531 4.810185 18 O 3.773582 3.773533 5.034162 6.012264 6.012315 19 O 2.996254 2.996212 3.855773 4.501048 4.501121 6 7 8 9 10 6 C 0.000000 7 C 2.566910 0.000000 8 C 3.728120 2.582695 0.000000 9 H 3.918267 4.584046 2.843237 0.000000 10 H 3.417911 5.333500 4.694304 2.487707 0.000000 11 H 2.158199 4.694328 5.333509 4.314261 2.481774 12 H 1.087955 2.843300 4.584073 5.006175 4.314265 13 H 2.755943 1.102391 3.615088 5.466835 5.868993 14 H 4.299504 2.929327 1.105171 3.409927 5.373849 15 S 3.735066 1.798480 1.798463 4.274787 5.591723 16 H 3.228106 1.105169 2.929351 5.088555 5.995885 17 H 4.537129 3.615098 1.102391 2.628662 4.801548 18 O 5.034275 2.693107 2.693027 5.448793 6.986804 19 O 3.855909 2.670234 2.670241 4.380641 5.353183 11 12 13 14 15 11 H 0.000000 12 H 2.487701 0.000000 13 H 4.801569 2.628778 0.000000 14 H 5.995826 5.088486 4.015383 0.000000 15 S 5.591794 4.274936 2.471885 2.446841 0.000000 16 H 5.373848 3.409895 1.744939 2.849590 2.446854 17 H 5.869048 5.466908 4.589635 1.744935 2.471874 18 O 6.986892 5.448990 3.192969 2.886944 1.441472 19 O 5.353306 4.380863 2.967561 3.611878 1.445642 16 17 18 19 16 H 0.000000 17 H 4.015404 0.000000 18 O 2.887015 3.192843 0.000000 19 O 3.611869 2.967601 2.468828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918867 0.7493212 0.6756560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9475182620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842178108252E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492108 -0.000052916 0.002995926 2 6 -0.000491276 0.000056965 0.002995744 3 6 0.000350760 -0.000007899 0.000341785 4 6 0.001712353 -0.000012184 -0.002944144 5 6 0.001710525 0.000009506 -0.002942872 6 6 0.000347479 0.000008575 0.000343716 7 6 -0.000031326 -0.001342182 0.003400763 8 6 -0.000031224 0.001346269 0.003400838 9 1 0.000028624 -0.000000902 0.000029491 10 1 0.000225345 -0.000009807 -0.000480633 11 1 0.000225060 0.000009360 -0.000480417 12 1 0.000028076 0.000000953 0.000029783 13 1 0.000032363 0.000068697 0.000596951 14 1 0.000121868 0.000476852 0.000368621 15 16 -0.002377417 0.000000128 -0.002470162 16 1 0.000121899 -0.000476453 0.000368804 17 1 0.000032394 -0.000068216 0.000597081 18 8 -0.000029724 -0.000005639 -0.005012014 19 8 -0.001483670 -0.000001110 -0.001139260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012014 RMS 0.001397198 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006470862 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34804 # 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 0.685614 -0.713159 -0.503423 2 6 0 0.685532 0.712962 -0.503721 3 6 0 1.820046 1.415240 -0.114039 4 6 0 2.935222 0.697932 0.347058 5 6 0 2.935333 -0.697477 0.347282 6 6 0 1.820254 -1.415122 -0.113533 7 6 0 -0.682895 -1.295605 -0.664061 8 6 0 -0.683021 1.295196 -0.664689 9 1 0 1.828616 2.503171 -0.115417 10 1 0 3.801682 1.241194 0.722994 11 1 0 3.801892 -1.240476 0.723371 12 1 0 1.828996 -2.503052 -0.114522 13 1 0 -0.789035 -2.293929 -0.207690 14 1 0 -0.969844 1.442550 -1.721575 15 16 0 -1.631258 -0.000046 0.142275 16 1 0 -0.969729 -1.443529 -1.720862 17 1 0 -0.789281 2.293745 -0.208840 18 8 0 -3.010351 -0.000155 -0.277152 19 8 0 -1.356176 0.000292 1.561553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443080 1.390025 0.000000 4 C 2.788411 2.405235 1.403837 0.000000 5 C 2.405240 2.788395 2.433158 1.395410 0.000000 6 C 1.390027 2.443068 2.830362 2.433166 1.403839 7 C 1.495949 2.435701 3.730404 4.252919 3.804227 8 C 2.435705 1.495943 2.565730 3.804214 4.252919 9 H 3.435372 2.159229 1.087966 2.167336 3.418050 10 H 3.877303 3.390317 2.158193 1.089594 2.156425 11 H 3.390321 3.877289 3.417864 2.156422 1.089594 12 H 2.159232 3.435365 3.918302 3.418054 2.167336 13 H 2.181944 3.362049 4.535858 4.809269 4.089935 14 H 2.978509 2.180765 3.220001 4.481433 4.910224 15 S 2.508656 2.508626 3.739014 4.624051 4.624088 16 H 2.180770 2.978553 4.305495 4.910275 4.481442 17 H 3.362078 2.181950 2.754877 4.089935 4.809307 18 O 3.770906 3.770865 5.036138 6.018871 6.018915 19 O 2.990326 2.990289 3.859802 4.514178 4.514243 6 7 8 9 10 6 C 0.000000 7 C 2.565759 0.000000 8 C 3.730414 2.590801 0.000000 9 H 3.918303 4.586872 2.840638 0.000000 10 H 3.417872 5.335794 4.694800 2.487671 0.000000 11 H 2.158193 4.694818 5.335803 4.314195 2.481671 12 H 1.087966 2.840690 4.586895 5.006223 4.314198 13 H 2.754915 1.102810 3.619655 5.465599 5.868386 14 H 4.305431 2.949266 1.104983 3.396475 5.365065 15 S 3.739093 1.796676 1.796662 4.278227 5.603101 16 H 3.219988 1.104982 2.949291 5.097513 5.995543 17 H 4.535907 3.619665 1.102810 2.627922 4.801366 18 O 5.036234 2.691643 2.691576 5.450541 6.996073 19 O 3.859925 2.661956 2.661967 4.384008 5.370896 11 12 13 14 15 11 H 0.000000 12 H 2.487665 0.000000 13 H 4.801380 2.628022 0.000000 14 H 5.995486 5.097441 4.035568 0.000000 15 S 5.603165 4.278358 2.468545 2.447956 0.000000 16 H 5.365060 3.396437 1.745141 2.886080 2.447967 17 H 5.868442 5.465669 4.587673 1.745137 2.468538 18 O 6.996149 5.450709 3.193817 2.886421 1.441464 19 O 5.371008 4.384209 2.952172 3.606700 1.445690 16 17 18 19 16 H 0.000000 17 H 4.035590 0.000000 18 O 2.886480 3.193712 0.000000 19 O 3.606689 2.952217 2.473283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991885 0.7485566 0.6738263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9313000149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849495710621E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271338 -0.000039256 0.002646545 2 6 -0.000270734 0.000042644 0.002646481 3 6 0.000474043 -0.000032980 0.000312392 4 6 0.001746064 -0.000006339 -0.002815469 5 6 0.001744509 0.000003991 -0.002814146 6 6 0.000471360 0.000033512 0.000314170 7 6 0.000068247 -0.001002562 0.002974987 8 6 0.000068219 0.001006031 0.002975558 9 1 0.000035111 -0.000002891 0.000038067 10 1 0.000216944 -0.000009249 -0.000457674 11 1 0.000216704 0.000008854 -0.000457438 12 1 0.000034660 0.000002939 0.000038333 13 1 0.000029778 0.000061743 0.000492904 14 1 0.000112008 0.000371587 0.000317106 15 16 -0.002393602 -0.000000074 -0.001764583 16 1 0.000112046 -0.000371195 0.000317180 17 1 0.000029804 -0.000061384 0.000493103 18 8 -0.000032572 -0.000004730 -0.004637796 19 8 -0.002391251 -0.000000640 -0.000619720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637796 RMS 0.001287214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932704 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59202 # 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 0.684823 -0.713227 -0.493672 2 6 0 0.684743 0.713041 -0.493970 3 6 0 1.822029 1.415188 -0.112944 4 6 0 2.942080 0.697849 0.336336 5 6 0 2.942185 -0.697403 0.336565 6 6 0 1.822228 -1.415068 -0.112431 7 6 0 -0.682429 -1.298880 -0.653044 8 6 0 -0.682556 1.298483 -0.653670 9 1 0 1.830364 2.503136 -0.113630 10 1 0 3.812580 1.241173 0.702717 11 1 0 3.812779 -1.240471 0.703105 12 1 0 1.830725 -2.503015 -0.112723 13 1 0 -0.787744 -2.292741 -0.186026 14 1 0 -0.965309 1.458089 -1.709748 15 16 0 -1.634711 -0.000046 0.140132 16 1 0 -0.965192 -1.459051 -1.709032 17 1 0 -0.787989 2.292573 -0.187165 18 8 0 -3.010466 -0.000168 -0.290273 19 8 0 -1.364252 0.000291 1.560339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.443019 1.389824 0.000000 4 C 2.788415 2.405246 1.403902 0.000000 5 C 2.405251 2.788403 2.433074 1.395253 0.000000 6 C 1.389826 2.443010 2.830256 2.433081 1.403904 7 C 1.495916 2.437681 3.732316 4.254746 3.805119 8 C 2.437684 1.495911 2.564946 3.805109 4.254747 9 H 3.435358 2.159061 1.087980 2.167357 3.417934 10 H 3.877357 3.390332 2.158212 1.089590 2.156324 11 H 3.390335 3.877346 3.417827 2.156322 1.089591 12 H 2.159064 3.435352 3.918212 3.417937 2.167357 13 H 2.181276 3.361216 4.534864 4.809166 4.090303 14 H 2.986032 2.180798 3.212612 4.475724 4.909384 15 S 2.508101 2.508075 3.743793 4.633850 4.633883 16 H 2.180803 2.986075 4.310145 4.909432 4.475732 17 H 3.361243 2.181281 2.754543 4.090307 4.809205 18 O 3.768950 3.768916 5.038619 6.025999 6.026037 19 O 2.987771 2.987738 3.867066 4.530923 4.530983 6 7 8 9 10 6 C 0.000000 7 C 2.564969 0.000000 8 C 3.732324 2.597363 0.000000 9 H 3.918213 4.589163 2.838590 0.000000 10 H 3.417834 5.338077 4.695670 2.487600 0.000000 11 H 2.158212 4.695684 5.338086 4.314118 2.481644 12 H 1.087980 2.838632 4.589182 5.006151 4.314120 13 H 2.754574 1.103158 3.623072 5.464445 5.868679 14 H 4.310082 2.966061 1.104864 3.384598 5.356796 15 S 3.743862 1.795254 1.795243 4.282179 5.615167 16 H 3.212597 1.104862 2.966087 5.104838 5.994569 17 H 4.534912 3.623082 1.103158 2.627835 4.802351 18 O 5.038700 2.690355 2.690301 5.452648 7.005777 19 O 3.867177 2.655521 2.655532 4.389986 5.392114 11 12 13 14 15 11 H 0.000000 12 H 2.487595 0.000000 13 H 4.802357 2.627921 0.000000 14 H 5.994515 5.104766 4.052404 0.000000 15 S 5.615223 4.282293 2.465803 2.448736 0.000000 16 H 5.356789 3.384556 1.745301 2.917140 2.448746 17 H 5.868735 5.464510 4.585314 1.745298 2.465798 18 O 7.005842 5.452788 3.194879 2.885150 1.441510 19 O 5.392216 4.390166 2.939413 3.602471 1.445730 16 17 18 19 16 H 0.000000 17 H 4.052427 0.000000 18 O 2.885197 3.194792 0.000000 19 O 3.602459 2.939457 2.476850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060322 0.7473422 0.6718052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8859374921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856236020377E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108581 -0.000028502 0.002377700 2 6 -0.000108124 0.000031333 0.002377690 3 6 0.000565187 -0.000045619 0.000261780 4 6 0.001737477 -0.000001933 -0.002693129 5 6 0.001736164 -0.000000116 -0.002691834 6 6 0.000562998 0.000046042 0.000263410 7 6 0.000141805 -0.000747122 0.002652505 8 6 0.000141744 0.000750095 0.002653366 9 1 0.000041483 -0.000004016 0.000038201 10 1 0.000206904 -0.000008764 -0.000435001 11 1 0.000206706 0.000008420 -0.000434766 12 1 0.000041117 0.000004057 0.000038443 13 1 0.000027766 0.000053655 0.000415069 14 1 0.000103152 0.000292449 0.000275017 15 16 -0.002344560 -0.000000193 -0.001228026 16 1 0.000103194 -0.000292072 0.000275017 17 1 0.000027793 -0.000053387 0.000415302 18 8 0.000001830 -0.000003968 -0.004326896 19 8 -0.003084054 -0.000000358 -0.000233849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326896 RMS 0.001216399 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005222507 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83608 # 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 0.684547 -0.713265 -0.484293 2 6 0 0.684468 0.713089 -0.484591 3 6 0 1.824448 1.415098 -0.112012 4 6 0 2.949268 0.697778 0.325434 5 6 0 2.949369 -0.697340 0.325668 6 6 0 1.824639 -1.414977 -0.111493 7 6 0 -0.681682 -1.301490 -0.642512 8 6 0 -0.681809 1.301105 -0.643133 9 1 0 1.832506 2.503063 -0.111856 10 1 0 3.823673 1.241177 0.682266 11 1 0 3.823861 -1.240490 0.682664 12 1 0 1.832850 -2.502941 -0.110938 13 1 0 -0.786427 -2.291442 -0.166470 14 1 0 -0.960767 1.471233 -1.698520 15 16 0 -1.638272 -0.000046 0.138569 16 1 0 -0.960648 -1.472178 -1.697804 17 1 0 -0.786672 2.291287 -0.167597 18 8 0 -3.010459 -0.000179 -0.303351 19 8 0 -1.374658 0.000290 1.560086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442928 1.389671 0.000000 4 C 2.788488 2.405347 1.403968 0.000000 5 C 2.405350 2.788478 2.432983 1.395118 0.000000 6 C 1.389673 2.442920 2.830075 2.432988 1.403970 7 C 1.495869 2.439229 3.733895 4.256500 3.806166 8 C 2.439230 1.495865 2.564451 3.806159 4.256503 9 H 3.435300 2.158918 1.087995 2.167357 3.417805 10 H 3.877476 3.390433 2.158246 1.089585 2.156251 11 H 3.390436 3.877467 3.417793 2.156249 1.089585 12 H 2.158920 3.435295 3.918048 3.417808 2.167356 13 H 2.180693 3.360349 4.534101 4.809660 4.091398 14 H 2.992229 2.180643 3.205867 4.470235 4.908076 15 S 2.508411 2.508388 3.749114 4.644071 4.644101 16 H 2.180648 2.992271 4.313683 4.908121 4.470240 17 H 3.360374 2.180698 2.754768 4.091405 4.809699 18 O 3.767533 3.767505 5.041424 6.033313 6.033345 19 O 2.988138 2.988108 3.877096 4.550515 4.550569 6 7 8 9 10 6 C 0.000000 7 C 2.564470 0.000000 8 C 3.733902 2.602596 0.000000 9 H 3.918048 4.591009 2.837030 0.000000 10 H 3.417799 5.340264 4.696769 2.487515 0.000000 11 H 2.158246 4.696779 5.340273 4.314041 2.481667 12 H 1.087995 2.837063 4.591025 5.006004 4.314043 13 H 2.754792 1.103445 3.625541 5.463430 5.869649 14 H 4.313624 2.980107 1.104809 3.374100 5.349012 15 S 3.749174 1.794131 1.794122 4.286556 5.627529 16 H 3.205851 1.104807 2.980131 5.110722 5.993059 17 H 4.534146 3.625550 1.103445 2.628316 4.804193 18 O 5.041491 2.689171 2.689127 5.455016 7.015538 19 O 3.877197 2.650713 2.650723 4.398313 5.415996 11 12 13 14 15 11 H 0.000000 12 H 2.487511 0.000000 13 H 4.804195 2.628389 0.000000 14 H 5.993009 5.110653 4.066362 0.000000 15 S 5.627578 4.286656 2.463571 2.449198 0.000000 16 H 5.349004 3.374055 1.745432 2.943411 2.449207 17 H 5.869703 5.463490 4.582729 1.745429 2.463568 18 O 7.015593 5.455134 3.196082 2.883191 1.441594 19 O 5.416088 4.398476 2.929000 3.599096 1.445753 16 17 18 19 16 H 0.000000 17 H 4.066383 0.000000 18 O 2.883229 3.196010 0.000000 19 O 3.599085 2.929041 2.479565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123720 0.7457883 0.6696656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8178172671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862581091475E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 0.000007510 -0.000020030 0.002169153 2 6 0.000007864 0.000022408 0.002169164 3 6 0.000627756 -0.000050987 0.000202818 4 6 0.001700807 0.000001333 -0.002578613 5 6 0.001699702 -0.000003119 -0.002577391 6 6 0.000625959 0.000051321 0.000204309 7 6 0.000194082 -0.000563337 0.002415647 8 6 0.000194016 0.000565912 0.002416646 9 1 0.000046832 -0.000004524 0.000033681 10 1 0.000196391 -0.000008243 -0.000413280 11 1 0.000196227 0.000007940 -0.000413056 12 1 0.000046532 0.000004560 0.000033903 13 1 0.000026660 0.000046641 0.000358743 14 1 0.000095424 0.000235333 0.000243124 15 16 -0.002265886 -0.000000240 -0.000827370 16 1 0.000095463 -0.000234979 0.000243081 17 1 0.000026690 -0.000046434 0.000358989 18 8 0.000054987 -0.000003342 -0.004078168 19 8 -0.003577016 -0.000000214 0.000038620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078168 RMS 0.001169295 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582149 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08022 # 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 0.684676 -0.713276 -0.475279 2 6 0 0.684599 0.713111 -0.475577 3 6 0 1.827199 1.414988 -0.111293 4 6 0 2.956593 0.697718 0.314500 5 6 0 2.956689 -0.697287 0.314739 6 6 0 1.827382 -1.414865 -0.110767 7 6 0 -0.680717 -1.303578 -0.632381 8 6 0 -0.680844 1.303204 -0.632999 9 1 0 1.834988 2.502969 -0.110294 10 1 0 3.834722 1.241197 0.661921 11 1 0 3.834901 -1.240523 0.662330 12 1 0 1.835318 -2.502845 -0.109364 13 1 0 -0.785072 -2.290080 -0.148599 14 1 0 -0.956284 1.482476 -1.687794 15 16 0 -1.641857 -0.000047 0.137484 16 1 0 -0.956163 -1.483404 -1.687079 17 1 0 -0.785315 2.289937 -0.149714 18 8 0 -3.010274 -0.000189 -0.316324 19 8 0 -1.386869 0.000290 1.560576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442817 1.389558 0.000000 4 C 2.788596 2.405497 1.404032 0.000000 5 C 2.405500 2.788587 2.432891 1.395006 0.000000 6 C 1.389559 2.442810 2.829853 2.432895 1.404033 7 C 1.495806 2.440432 3.735208 4.258145 3.807277 8 C 2.440433 1.495803 2.564168 3.807272 4.258148 9 H 3.435210 2.158801 1.088010 2.167344 3.417676 10 H 3.877625 3.390583 2.158288 1.089578 2.156200 11 H 3.390585 3.877618 3.417762 2.156198 1.089578 12 H 2.158802 3.435206 3.917842 3.417678 2.167343 13 H 2.180181 3.359465 4.533529 4.810557 4.092976 14 H 2.997377 2.180341 3.199639 4.464934 4.906411 15 S 2.509369 2.509349 3.754806 4.654455 4.654481 16 H 2.180346 2.997417 4.316350 4.906452 4.464938 17 H 3.359487 2.180187 2.755403 4.092985 4.810595 18 O 3.766485 3.766462 5.044394 6.040572 6.040599 19 O 2.990850 2.990821 3.889313 4.572174 4.572223 6 7 8 9 10 6 C 0.000000 7 C 2.564182 0.000000 8 C 3.735214 2.606782 0.000000 9 H 3.917842 4.592510 2.835854 0.000000 10 H 3.417766 5.342311 4.697978 2.487432 0.000000 11 H 2.158288 4.697985 5.342320 4.313970 2.481721 12 H 1.088010 2.835881 4.592524 5.005814 4.313971 13 H 2.755422 1.103686 3.627285 5.462555 5.871061 14 H 4.316294 2.991977 1.104807 3.364686 5.341639 15 S 3.754859 1.793231 1.793223 4.291262 5.639915 16 H 3.199622 1.104806 2.992000 5.115461 5.991146 17 H 4.533571 3.627294 1.103685 2.629244 4.806594 18 O 5.044450 2.688038 2.688002 5.457546 7.025095 19 O 3.889404 2.647222 2.647230 4.408579 5.441732 11 12 13 14 15 11 H 0.000000 12 H 2.487429 0.000000 13 H 4.806592 2.629306 0.000000 14 H 5.991099 5.115395 4.078065 0.000000 15 S 5.639958 4.291350 2.461743 2.449392 0.000000 16 H 5.341630 3.364641 1.745543 2.965879 2.449399 17 H 5.871113 5.462610 4.580018 1.745541 2.461742 18 O 7.025142 5.457644 3.197383 2.880642 1.441702 19 O 5.441815 4.408727 2.920485 3.596413 1.445756 16 17 18 19 16 H 0.000000 17 H 4.078085 0.000000 18 O 2.880671 3.197324 0.000000 19 O 3.596404 2.920521 2.481571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182248 0.7439992 0.6674654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332147454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868644328351E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088274 -0.000013477 0.002004176 2 6 0.000088563 0.000015497 0.002004185 3 6 0.000666862 -0.000052666 0.000144052 4 6 0.001647139 0.000003703 -0.002472584 5 6 0.001646210 -0.000005273 -0.002471458 6 6 0.000665379 0.000052935 0.000145418 7 6 0.000229582 -0.000435049 0.002244390 8 6 0.000229529 0.000437307 0.002245422 9 1 0.000050816 -0.000004671 0.000027194 10 1 0.000185935 -0.000007689 -0.000392970 11 1 0.000185799 0.000007422 -0.000392763 12 1 0.000050570 0.000004700 0.000027396 13 1 0.000026321 0.000041500 0.000318861 14 1 0.000088691 0.000195273 0.000220276 15 16 -0.002175959 -0.000000248 -0.000532379 16 1 0.000088729 -0.000194946 0.000220212 17 1 0.000026352 -0.000041333 0.000319104 18 8 0.000116158 -0.000002826 -0.003880599 19 8 -0.003904949 -0.000000161 0.000222069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904949 RMS 0.001134506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116028 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32444 # 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 0.685110 -0.713267 -0.466594 2 6 0 0.685033 0.713110 -0.466892 3 6 0 1.830190 1.414866 -0.110798 4 6 0 2.963926 0.697669 0.303613 5 6 0 2.964018 -0.697245 0.303857 6 6 0 1.830367 -1.414743 -0.110267 7 6 0 -0.679590 -1.305281 -0.622542 8 6 0 -0.679717 1.304916 -0.623154 9 1 0 1.837743 2.502862 -0.109034 10 1 0 3.845585 1.241227 0.641825 11 1 0 3.845757 -1.240565 0.642244 12 1 0 1.838061 -2.502737 -0.108095 13 1 0 -0.783661 -2.288677 -0.131955 14 1 0 -0.951901 1.492320 -1.677421 15 16 0 -1.645419 -0.000047 0.136777 16 1 0 -0.951778 -1.493232 -1.676709 17 1 0 -0.783902 2.288544 -0.133057 18 8 0 -3.009877 -0.000198 -0.329187 19 8 0 -1.400417 0.000289 1.561606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442693 1.389478 0.000000 4 C 2.788721 2.405674 1.404089 0.000000 5 C 2.405676 2.788714 2.432801 1.394914 0.000000 6 C 1.389479 2.442688 2.829609 2.432804 1.404090 7 C 1.495729 2.441377 3.736319 4.259669 3.808386 8 C 2.441378 1.495726 2.564026 3.808383 4.259672 9 H 3.435098 2.158707 1.088024 2.167323 3.417552 10 H 3.877788 3.390759 2.158335 1.089571 2.156166 11 H 3.390760 3.877783 3.417733 2.156165 1.089571 12 H 2.158708 3.435095 3.917612 3.417554 2.167323 13 H 2.179722 3.358567 4.533090 4.811693 4.094837 14 H 3.001753 2.179933 3.193797 4.459784 4.904497 15 S 2.510797 2.510780 3.760736 4.664837 4.664860 16 H 2.179937 3.001791 4.318386 4.904534 4.459787 17 H 3.358588 2.179727 2.756318 4.094848 4.811729 18 O 3.765671 3.765652 5.047410 6.047626 6.047648 19 O 2.995359 2.995333 3.903176 4.595255 4.595300 6 7 8 9 10 6 C 0.000000 7 C 2.564038 0.000000 8 C 3.736324 2.610197 0.000000 9 H 3.917612 4.593757 2.834960 0.000000 10 H 3.417736 5.344205 4.699211 2.487357 0.000000 11 H 2.158334 4.699216 5.344213 4.313906 2.481792 12 H 1.088024 2.834981 4.593769 5.005600 4.313908 13 H 2.756333 1.103891 3.628498 5.461789 5.872723 14 H 4.318334 3.002249 1.104846 3.356061 5.334587 15 S 3.760782 1.792492 1.792486 4.296207 5.652164 16 H 3.193780 1.104845 3.002270 5.119355 5.988953 17 H 4.533129 3.628505 1.103890 2.630500 4.809310 18 O 5.047457 2.686920 2.686891 5.460146 7.034299 19 O 3.903260 2.644732 2.644738 4.420361 5.468680 11 12 13 14 15 11 H 0.000000 12 H 2.487354 0.000000 13 H 4.809307 2.630554 0.000000 14 H 5.988909 5.119293 4.088119 0.000000 15 S 5.652203 4.296284 2.460218 2.449376 0.000000 16 H 5.334578 3.356017 1.745641 2.985552 2.449382 17 H 5.872771 5.461839 4.577221 1.745640 2.460217 18 O 7.034338 5.460227 3.198762 2.877605 1.441828 19 O 5.468755 4.420495 2.913401 3.594249 1.445741 16 17 18 19 16 H 0.000000 17 H 4.088138 0.000000 18 O 2.877627 3.198714 0.000000 19 O 3.594241 2.913431 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236418 0.7420585 0.6652445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373475395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874490013024E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143350 -0.000008488 0.001870346 2 6 0.000143587 0.000010224 0.001870348 3 6 0.000687780 -0.000052699 0.000090147 4 6 0.001583984 0.000005452 -0.002374935 5 6 0.001583203 -0.000006843 -0.002373909 6 6 0.000686548 0.000052917 0.000091396 7 6 0.000252498 -0.000347234 0.002120523 8 6 0.000252460 0.000349237 0.002121525 9 1 0.000053449 -0.000004642 0.000020330 10 1 0.000175740 -0.000007150 -0.000374282 11 1 0.000175627 0.000006913 -0.000374094 12 1 0.000053247 0.000004667 0.000020516 13 1 0.000026491 0.000038113 0.000290944 14 1 0.000082762 0.000167701 0.000204440 15 16 -0.002083291 -0.000000238 -0.000317229 16 1 0.000082797 -0.000167400 0.000204370 17 1 0.000026523 -0.000037971 0.000291174 18 8 0.000179630 -0.000002399 -0.003720910 19 8 -0.004106383 -0.000000158 0.000339301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106383 RMS 0.001105285 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814219 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56870 # 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 0.685767 -0.713241 -0.458192 2 6 0 0.685692 0.713091 -0.458490 3 6 0 1.833346 1.414739 -0.110519 4 6 0 2.971189 0.697628 0.292807 5 6 0 2.971278 -0.697210 0.293056 6 6 0 1.833518 -1.414614 -0.109983 7 6 0 -0.678343 -1.306713 -0.612885 8 6 0 -0.678471 1.306357 -0.613493 9 1 0 1.840704 2.502748 -0.108103 10 1 0 3.856189 1.241262 0.622029 11 1 0 3.856355 -1.240611 0.622457 12 1 0 1.841011 -2.502621 -0.107153 13 1 0 -0.782183 -2.287236 -0.116132 14 1 0 -0.947639 1.501198 -1.667259 15 16 0 -1.648934 -0.000047 0.136359 16 1 0 -0.947514 -1.502093 -1.666549 17 1 0 -0.782423 2.287111 -0.117222 18 8 0 -3.009253 -0.000206 -0.341964 19 8 0 -1.414932 0.000289 1.563008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442562 1.389426 0.000000 4 C 2.788854 2.405864 1.404139 0.000000 5 C 2.405866 2.788848 2.432713 1.394839 0.000000 6 C 1.389426 2.442558 2.829353 2.432716 1.404140 7 C 1.495639 2.442138 3.737279 4.261074 3.809457 8 C 2.442138 1.495637 2.563972 3.809455 4.261077 9 H 3.434971 2.158633 1.088037 2.167298 3.417434 10 H 3.877955 3.390950 2.158383 1.089564 2.156146 11 H 3.390951 3.877951 3.417704 2.156145 1.089564 12 H 2.158634 3.434968 3.917369 3.417436 2.167298 13 H 2.179299 3.357652 4.532730 4.812946 4.096839 14 H 3.005594 2.179451 3.188227 4.454750 4.902422 15 S 2.512562 2.512547 3.766808 4.675122 4.675142 16 H 2.179454 3.005630 4.319991 4.902457 4.454752 17 H 3.357671 2.179304 2.757413 4.096850 4.812979 18 O 3.764984 3.764969 5.050386 6.054386 6.054405 19 O 3.001219 3.001194 3.918249 4.619280 4.619321 6 7 8 9 10 6 C 0.000000 7 C 2.563981 0.000000 8 C 3.737284 2.613069 0.000000 9 H 3.917369 4.594822 2.834257 0.000000 10 H 3.417707 5.345949 4.700414 2.487292 0.000000 11 H 2.158382 4.700418 5.345957 4.313850 2.481874 12 H 1.088037 2.834274 4.594832 5.005369 4.313851 13 H 2.757425 1.104071 3.629329 5.461094 5.874494 14 H 4.319942 3.011409 1.104914 3.347973 5.327774 15 S 3.766849 1.791867 1.791862 4.301316 5.664195 16 H 3.188211 1.104913 3.011429 5.122662 5.986581 17 H 4.532766 3.629337 1.104070 2.631990 4.812173 18 O 5.050425 2.685796 2.685773 5.462742 7.043069 19 O 3.918325 2.642977 2.642981 4.433292 5.496379 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.812169 2.632037 0.000000 14 H 5.986541 5.122604 4.097023 0.000000 15 S 5.664229 4.301383 2.458911 2.449202 0.000000 16 H 5.327764 3.347931 1.745731 3.003291 2.449206 17 H 5.874539 5.461139 4.574347 1.745729 2.458910 18 O 7.043102 5.462809 3.200211 2.874173 1.441964 19 O 5.496447 4.433415 2.907345 3.592452 1.445712 16 17 18 19 16 H 0.000000 17 H 4.097041 0.000000 18 O 2.874189 3.200172 0.000000 19 O 3.592447 2.907370 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286837 0.7400277 0.6630285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341621415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880152913862E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180142 -0.000004743 0.001758942 2 6 0.000180343 0.000006257 0.001758935 3 6 0.000695070 -0.000052079 0.000043059 4 6 0.001516160 0.000006753 -0.002285033 5 6 0.001515502 -0.000007999 -0.002284107 6 6 0.000694043 0.000052257 0.000044200 7 6 0.000266328 -0.000287818 0.002029481 8 6 0.000266300 0.000289612 0.002030413 9 1 0.000054911 -0.000004543 0.000013910 10 1 0.000165882 -0.000006663 -0.000357220 11 1 0.000165787 0.000006451 -0.000357050 12 1 0.000054743 0.000004562 0.000014080 13 1 0.000026930 0.000036061 0.000271429 14 1 0.000077478 0.000148945 0.000193615 15 16 -0.001991473 -0.000000218 -0.000161195 16 1 0.000077511 -0.000148671 0.000193546 17 1 0.000026962 -0.000035937 0.000271642 18 8 0.000242404 -0.000002045 -0.003587506 19 8 -0.004215025 -0.000000182 0.000408859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215025 RMS 0.001078211 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81299 # 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 0.686588 -0.713201 -0.450030 2 6 0 0.686513 0.713058 -0.450328 3 6 0 1.836611 1.414607 -0.110438 4 6 0 2.978338 0.697596 0.282090 5 6 0 2.978424 -0.697183 0.282343 6 6 0 1.836778 -1.414482 -0.109896 7 6 0 -0.677011 -1.307960 -0.603325 8 6 0 -0.677139 1.307612 -0.603929 9 1 0 1.843814 2.502628 -0.107486 10 1 0 3.866503 1.241301 0.602533 11 1 0 3.866662 -1.240661 0.602971 12 1 0 1.844112 -2.502501 -0.106528 13 1 0 -0.780630 -2.285752 -0.100814 14 1 0 -0.943506 1.509442 -1.657185 15 16 0 -1.652389 -0.000048 0.136163 16 1 0 -0.943378 -1.510323 -1.656478 17 1 0 -0.780868 2.285635 -0.101892 18 8 0 -3.008394 -0.000212 -0.354681 19 8 0 -1.430144 0.000288 1.564652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442426 1.389396 0.000000 4 C 2.788990 2.406062 1.404180 0.000000 5 C 2.406063 2.788986 2.432626 1.394779 0.000000 6 C 1.389397 2.442423 2.829089 2.432629 1.404181 7 C 1.495540 2.442770 3.738129 4.262369 3.810468 8 C 2.442770 1.495538 2.563966 3.810467 4.262373 9 H 3.434831 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391149 2.158430 1.089558 2.156137 11 H 3.391150 3.878118 3.417675 2.156136 1.089558 12 H 2.158576 3.434829 3.917116 3.417325 2.167269 13 H 2.178898 3.356715 4.532406 4.814231 4.098884 14 H 3.009082 2.178920 3.182840 4.449802 4.900255 15 S 2.514562 2.514549 3.772954 4.685257 4.685274 16 H 2.178924 3.009114 4.321319 4.900287 4.449804 17 H 3.356732 2.178902 2.758616 4.098895 4.814262 18 O 3.764350 3.764338 5.053261 6.060806 6.060822 19 O 3.008084 3.008060 3.934198 4.643912 4.643949 6 7 8 9 10 6 C 0.000000 7 C 2.563973 0.000000 8 C 3.738134 2.615573 0.000000 9 H 3.917117 4.595759 2.833676 0.000000 10 H 3.417677 5.347555 4.701556 2.487236 0.000000 11 H 2.158430 4.701558 5.347563 4.313800 2.481962 12 H 1.088049 2.833690 4.595767 5.005129 4.313801 13 H 2.758627 1.104233 3.629890 5.460433 5.876278 14 H 4.321275 3.019834 1.105004 3.340230 5.321128 15 S 3.772990 1.791323 1.791319 4.306528 5.675968 16 H 3.182825 1.105003 3.019852 5.125582 5.984106 17 H 4.532439 3.629897 1.104233 2.633643 4.815071 18 O 5.053293 2.684655 2.684638 5.465275 7.051370 19 O 3.934268 2.641751 2.641753 4.447084 5.524514 11 12 13 14 15 11 H 0.000000 12 H 2.487234 0.000000 13 H 4.815065 2.633683 0.000000 14 H 5.984069 5.125528 4.105157 0.000000 15 S 5.675998 4.306587 2.457756 2.448912 0.000000 16 H 5.321120 3.340190 1.745814 3.019766 2.448916 17 H 5.876320 5.460475 4.571387 1.745813 2.457756 18 O 7.051397 5.465331 3.201729 2.870424 1.442109 19 O 5.524576 4.447196 2.902003 3.590904 1.445674 16 17 18 19 16 H 0.000000 17 H 4.105173 0.000000 18 O 2.870435 3.201698 0.000000 19 O 3.590900 2.902023 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334067 0.7379499 0.6608332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4265034192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885651714098E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204095 -0.000001965 0.001663962 2 6 0.000204267 0.000003298 0.001663944 3 6 0.000692433 -0.000051234 0.000003208 4 6 0.001446629 0.000007776 -0.002201988 5 6 0.001446070 -0.000008901 -0.002201150 6 6 0.000691572 0.000051381 0.000004246 7 6 0.000273687 -0.000247892 0.001960451 8 6 0.000273668 0.000249515 0.001961296 9 1 0.000055426 -0.000004430 0.000008267 10 1 0.000156412 -0.000006239 -0.000341678 11 1 0.000156334 0.000006047 -0.000341527 12 1 0.000055286 0.000004446 0.000008422 13 1 0.000027482 0.000034961 0.000257643 14 1 0.000072711 0.000136227 0.000186202 15 16 -0.001902001 -0.000000193 -0.000048464 16 1 0.000072743 -0.000135978 0.000186139 17 1 0.000027512 -0.000034849 0.000257836 18 8 0.000302996 -0.000001751 -0.003471528 19 8 -0.004257321 -0.000000219 0.000444720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257321 RMS 0.001051761 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05729 # 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 0.687527 -0.713151 -0.442068 2 6 0 0.687453 0.713014 -0.442366 3 6 0 1.839944 1.414472 -0.110530 4 6 0 2.985348 0.697569 0.271457 5 6 0 2.985433 -0.697162 0.271713 6 6 0 1.840107 -1.414346 -0.109983 7 6 0 -0.675617 -1.309087 -0.593796 8 6 0 -0.675745 1.308746 -0.594396 9 1 0 1.847026 2.502504 -0.107155 10 1 0 3.876516 1.241342 0.583315 11 1 0 3.876670 -1.240712 0.583760 12 1 0 1.847317 -2.502376 -0.106188 13 1 0 -0.779001 -2.284218 -0.085766 14 1 0 -0.939501 1.517298 -1.647108 15 16 0 -1.655778 -0.000048 0.136133 16 1 0 -0.939371 -1.518165 -1.646404 17 1 0 -0.779237 2.284108 -0.086833 18 8 0 -3.007296 -0.000218 -0.367361 19 8 0 -1.445859 0.000287 1.566441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789128 2.406263 1.404213 0.000000 5 C 2.406265 2.789124 2.432540 1.394732 0.000000 6 C 1.389386 2.442284 2.828818 2.432542 1.404214 7 C 1.495434 2.443314 3.738899 4.263567 3.811410 8 C 2.443314 1.495432 2.563980 3.811409 4.263570 9 H 3.434683 2.158530 1.088061 2.167237 3.417218 10 H 3.878286 3.391352 2.158476 1.089552 2.156136 11 H 3.391353 3.878283 3.417644 2.156136 1.089552 12 H 2.158530 3.434681 3.916857 3.417219 2.167237 13 H 2.178510 3.355749 4.532085 4.815495 4.100914 14 H 3.012349 2.178361 3.177571 4.444917 4.898042 15 S 2.516727 2.516715 3.779125 4.695215 4.695231 16 H 2.178364 3.012379 4.322483 4.898070 4.444919 17 H 3.355765 2.178514 2.759881 4.100925 4.815524 18 O 3.763718 3.763708 5.055991 6.066860 6.066873 19 O 3.015698 3.015677 3.950779 4.668917 4.668950 6 7 8 9 10 6 C 0.000000 7 C 2.563986 0.000000 8 C 3.738903 2.617833 0.000000 9 H 3.916858 4.596605 2.833167 0.000000 10 H 3.417646 5.349037 4.702618 2.487188 0.000000 11 H 2.158476 4.702620 5.349043 4.313755 2.482054 12 H 1.088061 2.833178 4.596612 5.004881 4.313756 13 H 2.759889 1.104384 3.630256 5.459779 5.878017 14 H 4.322443 3.027797 1.105109 3.332689 5.314598 15 S 3.779157 1.790836 1.790833 4.311798 5.687469 16 H 3.177556 1.105108 3.027812 5.128263 5.981580 17 H 4.532115 3.630262 1.104383 2.635407 4.817935 18 O 5.056018 2.683493 2.683480 5.467703 7.059187 19 O 3.950842 2.640901 2.640901 4.461514 5.552875 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.817929 2.635442 0.000000 14 H 5.981546 5.128213 4.112794 0.000000 15 S 5.687495 4.311849 2.456707 2.448539 0.000000 16 H 5.314590 3.332652 1.745894 3.035464 2.448542 17 H 5.878055 5.459817 4.568327 1.745893 2.456707 18 O 7.059210 5.467749 3.203319 2.866424 1.442258 19 O 5.552932 4.461616 2.897146 3.589516 1.445631 16 17 18 19 16 H 0.000000 17 H 4.112808 0.000000 18 O 2.866431 3.203294 0.000000 19 O 3.589513 2.897161 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378577 0.7358546 0.6586683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163782250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890996800273E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219061 0.000000067 0.001581256 2 6 0.000219207 0.000001123 0.001581228 3 6 0.000682670 -0.000050327 -0.000029818 4 6 0.001377242 0.000008581 -0.002124867 5 6 0.001376770 -0.000009608 -0.002124115 6 6 0.000681944 0.000050449 -0.000028872 7 6 0.000276518 -0.000221058 0.001905754 8 6 0.000276507 0.000222537 0.001906507 9 1 0.000055206 -0.000004319 0.000003499 10 1 0.000147350 -0.000005881 -0.000327482 11 1 0.000147283 0.000005707 -0.000327346 12 1 0.000055089 0.000004332 0.000003641 13 1 0.000028026 0.000034506 0.000247660 14 1 0.000068392 0.000127567 0.000181038 15 16 -0.001815391 -0.000000173 0.000032794 16 1 0.000068422 -0.000127341 0.000180983 17 1 0.000028055 -0.000034402 0.000247833 18 8 0.000360531 -0.000001505 -0.003366763 19 8 -0.004252881 -0.000000254 0.000457070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252881 RMS 0.001025360 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30159 # 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 0.688552 -0.713093 -0.434272 2 6 0 0.688479 0.712961 -0.434570 3 6 0 1.843313 1.414335 -0.110774 4 6 0 2.992208 0.697549 0.260898 5 6 0 2.992290 -0.697146 0.261158 6 6 0 1.843472 -1.414208 -0.110223 7 6 0 -0.674178 -1.310135 -0.584251 8 6 0 -0.674306 1.309802 -0.584847 9 1 0 1.850304 2.502378 -0.107076 10 1 0 3.886231 1.241385 0.564342 11 1 0 3.886380 -1.240763 0.564795 12 1 0 1.850588 -2.502249 -0.106100 13 1 0 -0.777296 -2.282627 -0.070825 14 1 0 -0.935619 1.524938 -1.636964 15 16 0 -1.659101 -0.000048 0.136231 16 1 0 -0.935487 -1.525792 -1.636262 17 1 0 -0.777531 2.282525 -0.071882 18 8 0 -3.005960 -0.000224 -0.380021 19 8 0 -1.461936 0.000286 1.568306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442145 1.389392 0.000000 4 C 2.789266 2.406467 1.404238 0.000000 5 C 2.406468 2.789263 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432456 1.404239 7 C 1.495322 2.443800 3.739609 4.264676 3.812278 8 C 2.443800 1.495321 2.563996 3.812278 4.264680 9 H 3.434527 2.158495 1.088072 2.167201 3.417116 10 H 3.878448 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878446 3.417611 2.156142 1.089547 12 H 2.158496 3.434526 3.916593 3.417117 2.167201 13 H 2.178128 3.354751 4.531744 4.816705 4.102894 14 H 3.015490 2.177786 3.172372 4.440077 4.895814 15 S 2.519004 2.518994 3.785286 4.704983 4.704997 16 H 2.177789 3.015517 4.323562 4.895840 4.440078 17 H 3.354765 2.178132 2.761175 4.102904 4.816732 18 O 3.763050 3.763043 5.058549 6.072536 6.072546 19 O 3.023876 3.023856 3.967810 4.694134 4.694164 6 7 8 9 10 6 C 0.000000 7 C 2.564000 0.000000 8 C 3.739613 2.619937 0.000000 9 H 3.916593 4.597386 2.832694 0.000000 10 H 3.417613 5.350406 4.703595 2.487147 0.000000 11 H 2.158520 4.703596 5.350413 4.313714 2.482148 12 H 1.088072 2.832703 4.597393 5.004627 4.313714 13 H 2.761182 1.104527 3.630478 5.459108 5.879674 14 H 4.323524 3.035489 1.105223 3.325254 5.308143 15 S 3.785314 1.790390 1.790387 4.317089 5.698696 16 H 3.172358 1.105223 3.035504 5.130808 5.979037 17 H 4.531772 3.630483 1.104526 2.637250 4.820728 18 O 5.058570 2.682310 2.682300 5.469992 7.066520 19 O 3.967868 2.640316 2.640315 4.476416 5.581322 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 4.820722 2.637281 0.000000 14 H 5.979007 5.130763 4.120122 0.000000 15 S 5.698719 4.317134 2.455732 2.448108 0.000000 16 H 5.308135 3.325218 1.745971 3.050730 2.448110 17 H 5.879709 5.459142 4.565152 1.745971 2.455731 18 O 7.066539 5.470029 3.204982 2.862226 1.442410 19 O 5.581373 4.476509 2.892607 3.588221 1.445584 16 17 18 19 16 H 0.000000 17 H 4.120135 0.000000 18 O 2.862230 3.204963 0.000000 19 O 3.588219 2.892618 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420744 0.7337619 0.6565397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2051882075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896194385054E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227751 0.000001516 0.001507914 2 6 0.000227876 -0.000000445 0.001507876 3 6 0.000667896 -0.000049414 -0.000056762 4 6 0.001309109 0.000009217 -0.002052780 5 6 0.001308707 -0.000010161 -0.002052104 6 6 0.000667284 0.000049514 -0.000055903 7 6 0.000276195 -0.000202882 0.001860112 8 6 0.000276187 0.000204240 0.001860773 9 1 0.000054436 -0.000004216 -0.000000429 10 1 0.000138702 -0.000005584 -0.000314448 11 1 0.000138647 0.000005424 -0.000314327 12 1 0.000054338 0.000004227 -0.000000300 13 1 0.000028498 0.000034485 0.000240131 14 1 0.000064466 0.000121570 0.000177317 15 16 -0.001731839 -0.000000154 0.000091202 16 1 0.000064494 -0.000121364 0.000177271 17 1 0.000028524 -0.000034387 0.000240285 18 8 0.000414569 -0.000001299 -0.003269010 19 8 -0.004215840 -0.000000288 0.000453181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215840 RMS 0.000998862 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54590 # 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 0.689641 -0.713028 -0.426616 2 6 0 0.689568 0.712901 -0.426915 3 6 0 1.846694 1.414196 -0.111150 4 6 0 2.998912 0.697532 0.250403 5 6 0 2.998992 -0.697135 0.250666 6 6 0 1.846850 -1.414069 -0.110594 7 6 0 -0.672706 -1.311137 -0.574659 8 6 0 -0.672834 1.310810 -0.575252 9 1 0 1.853617 2.502249 -0.107212 10 1 0 3.895655 1.241428 0.545580 11 1 0 3.895801 -1.240815 0.546041 12 1 0 1.853896 -2.502120 -0.106230 13 1 0 -0.775518 -2.280972 -0.055878 14 1 0 -0.931852 1.532479 -1.626708 15 16 0 -1.662356 -0.000049 0.136426 16 1 0 -0.931719 -1.533322 -1.626007 17 1 0 -0.775751 2.280876 -0.056925 18 8 0 -3.004386 -0.000229 -0.392671 19 8 0 -1.478278 0.000285 1.570194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442002 1.389411 0.000000 4 C 2.789403 2.406671 1.404255 0.000000 5 C 2.406671 2.789401 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828265 2.432370 1.404256 7 C 1.495205 2.444248 3.740275 4.265707 3.813073 8 C 2.444248 1.495205 2.564001 3.813073 4.265710 9 H 3.434366 2.158469 1.088083 2.167162 3.417019 10 H 3.878607 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878605 3.417575 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417020 2.167162 13 H 2.177748 3.353717 4.531370 4.817843 4.104806 14 H 3.018569 2.177203 3.167211 4.435266 4.893593 15 S 2.521357 2.521348 3.791413 4.714555 4.714567 16 H 2.177206 3.018594 4.324607 4.893616 4.435267 17 H 3.353730 2.177751 2.762480 4.104816 4.817868 18 O 3.762322 3.762316 5.060912 6.077829 6.077838 19 O 3.032480 3.032461 3.985160 4.719452 4.719480 6 7 8 9 10 6 C 0.000000 7 C 2.564004 0.000000 8 C 3.740278 2.621947 0.000000 9 H 3.916326 4.598122 2.832233 0.000000 10 H 3.417576 5.351677 4.704484 2.487112 0.000000 11 H 2.158561 4.704484 5.351683 4.313674 2.482243 12 H 1.088083 2.832240 4.598128 5.004369 4.313675 13 H 2.762486 1.104665 3.630591 5.458406 5.881233 14 H 4.324574 3.043044 1.105345 3.317855 5.301733 15 S 3.791438 1.789972 1.789969 4.322375 5.709654 16 H 3.167198 1.105344 3.043056 5.133290 5.976501 17 H 4.531395 3.630596 1.104664 2.639150 4.823433 18 O 5.060930 2.681107 2.681100 5.472119 7.073372 19 O 3.985213 2.639918 2.639916 4.491664 5.609761 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.823427 2.639177 0.000000 14 H 5.976473 5.133248 4.127270 0.000000 15 S 5.709675 4.322415 2.454806 2.447635 0.000000 16 H 5.301726 3.317822 1.746048 3.065801 2.447637 17 H 5.881265 5.458437 4.561848 1.746048 2.454806 18 O 7.073388 5.472149 3.206723 2.857873 1.442563 19 O 5.609808 4.491749 2.888272 3.586974 1.445536 16 17 18 19 16 H 0.000000 17 H 4.127281 0.000000 18 O 2.857874 3.206708 0.000000 19 O 3.586973 2.888280 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460863 0.7316854 0.6544510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939081532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901248595283E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232051 0.000002536 0.001441853 2 6 0.000232159 -0.000001565 0.001441808 3 6 0.000649708 -0.000048505 -0.000078462 4 6 0.001242862 0.000009740 -0.001984943 5 6 0.001242520 -0.000010616 -0.001984336 6 6 0.000649191 0.000048590 -0.000077682 7 6 0.000273676 -0.000190337 0.001819978 8 6 0.000273670 0.000191591 0.001820554 9 1 0.000053265 -0.000004121 -0.000003606 10 1 0.000130464 -0.000005338 -0.000302402 11 1 0.000130418 0.000005190 -0.000302295 12 1 0.000053183 0.000004129 -0.000003489 13 1 0.000028860 0.000034751 0.000234134 14 1 0.000060887 0.000117278 0.000174493 15 16 -0.001651391 -0.000000134 0.000133017 16 1 0.000060913 -0.000117090 0.000174457 17 1 0.000028885 -0.000034657 0.000234271 18 8 0.000464900 -0.000001128 -0.003175541 19 8 -0.004156221 -0.000000315 0.000438192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156221 RMS 0.000972293 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79021 # 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 0.690775 -0.712957 -0.419079 2 6 0 0.690703 0.712836 -0.419378 3 6 0 1.850071 1.414055 -0.111638 4 6 0 3.005457 0.697520 0.239961 5 6 0 3.005535 -0.697127 0.240227 6 6 0 1.850225 -1.413928 -0.111078 7 6 0 -0.671210 -1.312111 -0.565001 8 6 0 -0.671337 1.311791 -0.565591 9 1 0 1.856945 2.502119 -0.107534 10 1 0 3.904798 1.241471 0.527001 11 1 0 3.904941 -1.240867 0.527468 12 1 0 1.857218 -2.501989 -0.106543 13 1 0 -0.773672 -2.279247 -0.040852 14 1 0 -0.928194 1.540002 -1.616309 15 16 0 -1.665543 -0.000049 0.136696 16 1 0 -0.928058 -1.540833 -1.615610 17 1 0 -0.773905 2.279159 -0.041891 18 8 0 -3.002577 -0.000233 -0.405315 19 8 0 -1.494814 0.000284 1.572067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389441 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789538 2.432282 1.394647 0.000000 6 C 1.389442 2.441857 2.827984 2.432283 1.404265 7 C 1.495086 2.444672 3.740906 4.266668 3.813797 8 C 2.444672 1.495085 2.563988 3.813798 4.266671 9 H 3.434200 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391975 2.158599 1.089537 2.156172 11 H 3.391976 3.878762 3.417537 2.156171 1.089537 12 H 2.158449 3.434199 3.916055 3.416925 2.167120 13 H 2.177367 3.352646 4.530952 4.818902 4.106643 14 H 3.021630 2.176621 3.162065 4.430476 4.891390 15 S 2.523759 2.523751 3.797487 4.723929 4.723940 16 H 2.176623 3.021652 4.325656 4.891412 4.430477 17 H 3.352658 2.177370 2.763787 4.106652 4.818924 18 O 3.761518 3.761513 5.063067 6.082738 6.082746 19 O 3.041410 3.041393 4.002734 4.744796 4.744821 6 7 8 9 10 6 C 0.000000 7 C 2.563990 0.000000 8 C 3.740909 2.623901 0.000000 9 H 3.916055 4.598825 2.831768 0.000000 10 H 3.417538 5.352859 4.705286 2.487081 0.000000 11 H 2.158599 4.705286 5.352864 4.313636 2.482338 12 H 1.088093 2.831774 4.598830 5.004109 4.313637 13 H 2.763792 1.104800 3.630616 5.457660 5.882687 14 H 4.325625 3.050547 1.105471 3.310449 5.295348 15 S 3.797509 1.789576 1.789574 4.327634 5.720351 16 H 3.162053 1.105470 3.050559 5.135757 5.973985 17 H 4.530975 3.630621 1.104800 2.641096 4.826043 18 O 5.063082 2.679887 2.679883 5.474065 7.079751 19 O 4.002782 2.639652 2.639649 4.507164 5.638132 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826038 2.641120 0.000000 14 H 5.973960 5.135719 4.134321 0.000000 15 S 5.720369 4.327669 2.453915 2.447135 0.000000 16 H 5.295341 3.310418 1.746125 3.080835 2.447136 17 H 5.882716 5.457689 4.558406 1.746125 2.453915 18 O 7.079764 5.474090 3.208544 2.853401 1.442718 19 O 5.638173 4.507242 2.884062 3.585741 1.445489 16 17 18 19 16 H 0.000000 17 H 4.134331 0.000000 18 O 2.853400 3.208533 0.000000 19 O 3.585741 2.884067 2.486641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499167 0.7296340 0.6524040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832139055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906162508323E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233295 0.000003210 0.001381555 2 6 0.000233390 -0.000002322 0.001381506 3 6 0.000629233 -0.000047604 -0.000095747 4 6 0.001178855 0.000010153 -0.001920670 5 6 0.001178564 -0.000010970 -0.001920127 6 6 0.000628796 0.000047675 -0.000095038 7 6 0.000269639 -0.000181381 0.001783029 8 6 0.000269634 0.000182547 0.001783526 9 1 0.000051811 -0.000004032 -0.000006139 10 1 0.000122624 -0.000005134 -0.000291194 11 1 0.000122585 0.000004996 -0.000291098 12 1 0.000051742 0.000004039 -0.000006031 13 1 0.000029102 0.000035202 0.000229050 14 1 0.000057613 0.000114043 0.000172204 15 16 -0.001574027 -0.000000119 0.000162751 16 1 0.000057638 -0.000113872 0.000172176 17 1 0.000029124 -0.000035111 0.000229171 18 8 0.000511459 -0.000000984 -0.003084651 19 8 -0.004081076 -0.000000335 0.000415727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081076 RMS 0.000945736 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555968 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03452 # 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 0.691944 -0.712883 -0.411642 2 6 0 0.691873 0.712766 -0.411941 3 6 0 1.853432 1.413914 -0.112224 4 6 0 3.011844 0.697511 0.229562 5 6 0 3.011921 -0.697122 0.229832 6 6 0 1.853583 -1.413786 -0.111660 7 6 0 -0.669696 -1.313071 -0.555263 8 6 0 -0.669823 1.312756 -0.555850 9 1 0 1.860269 2.501988 -0.108011 10 1 0 3.913671 1.241515 0.508577 11 1 0 3.913810 -1.240918 0.509049 12 1 0 1.860538 -2.501858 -0.107014 13 1 0 -0.771764 -2.277448 -0.025701 14 1 0 -0.924635 1.547557 -1.605751 15 16 0 -1.668664 -0.000049 0.137023 16 1 0 -0.924498 -1.548377 -1.605052 17 1 0 -0.771995 2.277366 -0.026732 18 8 0 -3.000534 -0.000237 -0.417955 19 8 0 -1.511495 0.000282 1.573897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407078 1.404268 0.000000 5 C 2.407079 2.789674 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827701 2.432196 1.404268 7 C 1.494963 2.445081 3.741511 4.267566 3.814455 8 C 2.445081 1.494963 2.563953 3.814456 4.267569 9 H 3.434031 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878915 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176984 3.351536 4.530485 4.819879 4.108406 14 H 3.024700 2.176041 3.156919 4.425699 4.889214 15 S 2.526190 2.526183 3.803495 4.733108 4.733117 16 H 2.176043 3.024720 4.326731 4.889234 4.425700 17 H 3.351546 2.176987 2.765091 4.108414 4.819899 18 O 3.760625 3.760622 5.065005 6.087267 6.087273 19 O 3.050592 3.050576 4.020459 4.770111 4.770133 6 7 8 9 10 6 C 0.000000 7 C 2.563955 0.000000 8 C 3.741513 2.625827 0.000000 9 H 3.915782 4.599503 2.831289 0.000000 10 H 3.417496 5.353962 4.706006 2.487053 0.000000 11 H 2.158634 4.706006 5.353967 4.313600 2.482433 12 H 1.088104 2.831294 4.599507 5.003846 4.313600 13 H 2.765095 1.104933 3.630567 5.456866 5.884034 14 H 4.326703 3.058056 1.105600 3.303006 5.288974 15 S 3.803515 1.789196 1.789194 4.332851 5.730794 16 H 3.156908 1.105600 3.058066 5.138241 5.971499 17 H 4.530506 3.630571 1.104933 2.643081 4.828562 18 O 5.065017 2.678655 2.678653 5.475819 7.085664 19 O 4.020503 2.639478 2.639474 4.522846 5.666391 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828557 2.643102 0.000000 14 H 5.971476 5.138206 4.141327 0.000000 15 S 5.730810 4.332882 2.453050 2.446615 0.000000 16 H 5.288968 3.302978 1.746202 3.095934 2.446616 17 H 5.884060 5.456891 4.554815 1.746202 2.453050 18 O 7.085675 5.475839 3.210447 2.848839 1.442872 19 O 5.666429 4.522916 2.879925 3.584498 1.445444 16 17 18 19 16 H 0.000000 17 H 4.141336 0.000000 18 O 2.848836 3.210439 0.000000 19 O 3.584498 2.879928 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535837 0.7276138 0.6503999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735724964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910938664331E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232403 0.000003619 0.001325890 2 6 0.000232484 -0.000002802 0.001325837 3 6 0.000607315 -0.000046712 -0.000109357 4 6 0.001117241 0.000010483 -0.001859396 5 6 0.001116992 -0.000011251 -0.001858908 6 6 0.000606946 0.000046769 -0.000108714 7 6 0.000264549 -0.000174658 0.001747772 8 6 0.000264546 0.000175748 0.001748197 9 1 0.000050164 -0.000003949 -0.000008131 10 1 0.000115162 -0.000004965 -0.000280689 11 1 0.000115130 0.000004836 -0.000280603 12 1 0.000050105 0.000003954 -0.000008035 13 1 0.000029220 0.000035771 0.000224478 14 1 0.000054610 0.000111438 0.000170213 15 16 -0.001499682 -0.000000106 0.000183653 16 1 0.000054634 -0.000111281 0.000170192 17 1 0.000029241 -0.000035682 0.000224585 18 8 0.000554288 -0.000000863 -0.002995311 19 8 -0.003995346 -0.000000349 0.000388327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995346 RMS 0.000919278 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627874 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27883 # 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 0.693139 -0.712805 -0.404291 2 6 0 0.693068 0.712692 -0.404591 3 6 0 1.856766 1.413772 -0.112894 4 6 0 3.018074 0.697505 0.219200 5 6 0 3.018150 -0.697121 0.219472 6 6 0 1.856916 -1.413644 -0.112327 7 6 0 -0.668168 -1.314024 -0.545439 8 6 0 -0.668295 1.313716 -0.546024 9 1 0 1.863577 2.501856 -0.108621 10 1 0 3.922282 1.241557 0.490284 11 1 0 3.922419 -1.240969 0.490761 12 1 0 1.863842 -2.501726 -0.107618 13 1 0 -0.769799 -2.275570 -0.010395 14 1 0 -0.921167 1.555176 -1.595021 15 16 0 -1.671719 -0.000049 0.137397 16 1 0 -0.921029 -1.555987 -1.594322 17 1 0 -0.770029 2.275495 -0.011420 18 8 0 -2.998261 -0.000240 -0.430589 19 8 0 -1.528282 0.000281 1.575663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432108 1.404265 7 C 1.494839 2.445481 3.742093 4.268408 3.815049 8 C 2.445481 1.494839 2.563894 3.815050 4.268411 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156215 1.089528 12 H 2.158425 3.433859 3.915508 3.416744 2.167029 13 H 2.176598 3.350385 4.529967 4.820775 4.110098 14 H 3.027798 2.175467 3.151763 4.420930 4.887069 15 S 2.528636 2.528629 3.809429 4.742092 4.742101 16 H 2.175469 3.027816 4.327845 4.887087 4.420931 17 H 3.350395 2.176600 2.766391 4.110105 4.820794 18 O 3.759637 3.759635 5.066720 6.091417 6.091422 19 O 3.059970 3.059955 4.038283 4.795359 4.795380 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742096 2.627741 0.000000 9 H 3.915508 4.600161 2.830790 0.000000 10 H 3.417451 5.354993 4.706649 2.487028 0.000000 11 H 2.158666 4.706648 5.354998 4.313563 2.482526 12 H 1.088114 2.830794 4.600165 5.003582 4.313564 13 H 2.766394 1.105066 3.630452 5.456017 5.885278 14 H 4.327820 3.065607 1.105731 3.295510 5.282599 15 S 3.809446 1.788829 1.788827 4.338015 5.740990 16 H 3.151753 1.105731 3.065616 5.140761 5.969045 17 H 4.529986 3.630455 1.105066 2.645102 4.830996 18 O 5.066729 2.677415 2.677414 5.477373 7.091120 19 O 4.038323 2.639368 2.639364 4.538656 5.694512 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830991 2.645121 0.000000 14 H 5.969024 5.140729 4.148321 0.000000 15 S 5.741004 4.338042 2.452202 2.446084 0.000000 16 H 5.282594 3.295484 1.746280 3.111164 2.446084 17 H 5.885302 5.456040 4.551066 1.746280 2.452202 18 O 7.091129 5.477388 3.212434 2.844211 1.443025 19 O 5.694546 4.538719 2.875826 3.583228 1.445401 16 17 18 19 16 H 0.000000 17 H 4.148330 0.000000 18 O 2.844207 3.212428 0.000000 19 O 3.583229 2.875827 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571017 0.7256285 0.6484390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653058677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915579321106E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230007 0.000003831 0.001273996 2 6 0.000230078 -0.000003077 0.001273943 3 6 0.000584565 -0.000045825 -0.000119940 4 6 0.001058054 0.000010752 -0.001800650 5 6 0.001057843 -0.000011477 -0.001800212 6 6 0.000584251 0.000045871 -0.000119360 7 6 0.000258738 -0.000169281 0.001713287 8 6 0.000258734 0.000170304 0.001713650 9 1 0.000048388 -0.000003869 -0.000009680 10 1 0.000108058 -0.000004824 -0.000270775 11 1 0.000108031 0.000004703 -0.000270699 12 1 0.000048339 0.000003873 -0.000009592 13 1 0.000029223 0.000036406 0.000220159 14 1 0.000051844 0.000109183 0.000168365 15 16 -0.001428258 -0.000000092 0.000198060 16 1 0.000051866 -0.000109038 0.000168352 17 1 0.000029242 -0.000036319 0.000220253 18 8 0.000593480 -0.000000764 -0.002906944 19 8 -0.003902484 -0.000000357 0.000357789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902484 RMS 0.000892997 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717067 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52315 # 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 0.694353 -0.712724 -0.397016 2 6 0 0.694282 0.712615 -0.397315 3 6 0 1.860067 1.413629 -0.113637 4 6 0 3.024151 0.697501 0.208866 5 6 0 3.024225 -0.697121 0.209141 6 6 0 1.860215 -1.413501 -0.113066 7 6 0 -0.666630 -1.314977 -0.535525 8 6 0 -0.666758 1.314675 -0.536108 9 1 0 1.866858 2.501724 -0.109343 10 1 0 3.930642 1.241600 0.472103 11 1 0 3.930776 -1.241019 0.472586 12 1 0 1.867120 -2.501593 -0.108334 13 1 0 -0.767782 -2.273610 0.005080 14 1 0 -0.917785 1.562880 -1.584113 15 16 0 -1.674710 -0.000050 0.137806 16 1 0 -0.917644 -1.563681 -1.583414 17 1 0 -0.768011 2.273542 0.004062 18 8 0 -2.995759 -0.000243 -0.443216 19 8 0 -1.545149 0.000279 1.577349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494714 2.445877 3.742657 4.269198 3.815585 8 C 2.445877 1.494713 2.563810 3.815586 4.269201 9 H 3.433686 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879215 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.176209 3.349193 4.529395 4.821596 4.111724 14 H 3.030934 2.174902 3.146592 4.416165 4.884957 15 S 2.531086 2.531080 3.815280 4.750886 4.750893 16 H 2.174903 3.030951 4.329008 4.884973 4.416165 17 H 3.349202 2.176211 2.767688 4.111732 4.821613 18 O 3.758549 3.758547 5.068206 6.095193 6.095197 19 O 3.069504 3.069490 4.056167 4.820515 4.820533 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742660 2.629652 0.000000 9 H 3.915233 4.600804 2.830269 0.000000 10 H 3.417404 5.355960 4.707219 2.487005 0.000000 11 H 2.158695 4.707218 5.355964 4.313528 2.482618 12 H 1.088124 2.830272 4.600807 5.003317 4.313528 13 H 2.767691 1.105198 3.630273 5.455111 5.886425 14 H 4.328985 3.073220 1.105864 3.287949 5.276219 15 S 3.815295 1.788472 1.788471 4.343116 5.750949 16 H 3.146582 1.105864 3.073228 5.143331 5.966626 17 H 4.529413 3.630276 1.105198 2.647161 4.833353 18 O 5.068213 2.676170 2.676170 5.478719 7.096127 19 O 4.056203 2.639305 2.639300 4.554552 5.722476 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833349 2.647177 0.000000 14 H 5.966607 5.143302 4.155321 0.000000 15 S 5.750961 4.343139 2.451369 2.445545 0.000000 16 H 5.276214 3.287925 1.746360 3.126562 2.445545 17 H 5.886447 5.455132 4.547152 1.746360 2.451369 18 O 7.096134 5.478731 3.214506 2.839539 1.443177 19 O 5.722506 4.554610 2.871742 3.581919 1.445361 16 17 18 19 16 H 0.000000 17 H 4.155329 0.000000 18 O 2.839534 3.214502 0.000000 19 O 3.581921 2.871741 2.487358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604824 0.7236806 0.6465213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586351953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920086584296E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226548 0.000003904 0.001225213 2 6 0.000226611 -0.000003202 0.001225159 3 6 0.000561423 -0.000044945 -0.000128045 4 6 0.001001255 0.000010982 -0.001744053 5 6 0.001001074 -0.000011671 -0.001743657 6 6 0.000561159 0.000044981 -0.000127520 7 6 0.000252435 -0.000164678 0.001679022 8 6 0.000252432 0.000165642 0.001679330 9 1 0.000046536 -0.000003793 -0.000010867 10 1 0.000101290 -0.000004706 -0.000261361 11 1 0.000101268 0.000004591 -0.000261292 12 1 0.000046495 0.000003796 -0.000010786 13 1 0.000029122 0.000037076 0.000215934 14 1 0.000049284 0.000107103 0.000166567 15 16 -0.001359648 -0.000000081 0.000207652 16 1 0.000049305 -0.000106969 0.000166560 17 1 0.000029139 -0.000036991 0.000216018 18 8 0.000629177 -0.000000682 -0.002819261 19 8 -0.003804904 -0.000000358 0.000325385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804904 RMS 0.000866953 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821735 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76746 # 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 0.695581 -0.712641 -0.389806 2 6 0 0.695510 0.712536 -0.390106 3 6 0 1.863330 1.413487 -0.114443 4 6 0 3.030074 0.697500 0.198557 5 6 0 3.030148 -0.697124 0.198834 6 6 0 1.863476 -1.413358 -0.113870 7 6 0 -0.665085 -1.315932 -0.525520 8 6 0 -0.665213 1.315635 -0.526101 9 1 0 1.870105 2.501591 -0.110160 10 1 0 3.938757 1.241642 0.454019 11 1 0 3.938890 -1.241068 0.454506 12 1 0 1.870364 -2.501460 -0.109146 13 1 0 -0.765718 -2.271565 0.020734 14 1 0 -0.914480 1.570679 -1.573024 15 16 0 -1.677637 -0.000050 0.138245 16 1 0 -0.914338 -1.571471 -1.572325 17 1 0 -0.765946 2.271504 0.019721 18 8 0 -2.993033 -0.000246 -0.455831 19 8 0 -1.562076 0.000278 1.578942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743206 4.269941 3.816066 8 C 2.446270 1.494587 2.563701 3.816067 4.269944 9 H 3.433511 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416571 2.166929 13 H 2.175817 3.347960 4.528771 4.822344 4.113293 14 H 3.034115 2.174344 3.141401 4.411400 4.882879 15 S 2.533532 2.533527 3.821044 4.759491 4.759498 16 H 2.174346 3.034130 4.330223 4.882893 4.411401 17 H 3.347968 2.175819 2.768986 4.113300 4.822360 18 O 3.757358 3.757357 5.069462 6.098598 6.098601 19 O 3.079162 3.079149 4.074079 4.845558 4.845574 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743208 2.631567 0.000000 9 H 3.914957 4.601434 2.829723 0.000000 10 H 3.417355 5.356868 4.707722 2.486985 0.000000 11 H 2.158721 4.707721 5.356872 4.313492 2.482709 12 H 1.088134 2.829726 4.601436 5.003052 4.313492 13 H 2.768988 1.105330 3.630032 5.454146 5.887482 14 H 4.330203 3.080907 1.105997 3.280317 5.269828 15 S 3.821057 1.788124 1.788123 4.348147 5.760676 16 H 3.141392 1.105997 3.080914 5.145959 5.964244 17 H 4.528787 3.630035 1.105330 2.649259 4.835644 18 O 5.069467 2.674925 2.674926 5.479853 7.100692 19 O 4.074111 2.639272 2.639268 4.570504 5.750270 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835640 2.649273 0.000000 14 H 5.964227 5.145932 4.162335 0.000000 15 S 5.760687 4.348168 2.450548 2.445003 0.000000 16 H 5.269823 3.280296 1.746441 3.142151 2.445003 17 H 5.887501 5.454165 4.543068 1.746440 2.450547 18 O 7.100697 5.479862 3.216665 2.834838 1.443327 19 O 5.750297 4.570556 2.867659 3.580563 1.445324 16 17 18 19 16 H 0.000000 17 H 4.162342 0.000000 18 O 2.834833 3.216662 0.000000 19 O 3.580564 2.867658 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637350 0.7217716 0.6446468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537121016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924462475484E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222383 0.000003788 0.001179033 2 6 0.000222436 -0.000003133 0.001178978 3 6 0.000538106 -0.000044070 -0.000134146 4 6 0.000946822 0.000011101 -0.001689285 5 6 0.000946668 -0.000011757 -0.001688931 6 6 0.000537881 0.000044099 -0.000133671 7 6 0.000245796 -0.000160487 0.001644669 8 6 0.000245793 0.000161399 0.001644929 9 1 0.000044643 -0.000003718 -0.000011757 10 1 0.000094837 -0.000004606 -0.000252365 11 1 0.000094818 0.000004496 -0.000252305 12 1 0.000044608 0.000003720 -0.000011685 13 1 0.000028928 0.000037757 0.000211710 14 1 0.000046904 0.000105087 0.000164761 15 16 -0.001293723 -0.000000070 0.000213670 16 1 0.000046924 -0.000104962 0.000164759 17 1 0.000028944 -0.000037673 0.000211785 18 8 0.000661535 -0.000000614 -0.002732155 19 8 -0.003704303 -0.000000356 0.000292007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704303 RMS 0.000841193 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940116 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01177 # 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 0.696820 -0.712556 -0.382655 2 6 0 0.696750 0.712456 -0.382956 3 6 0 1.866549 1.413344 -0.115305 4 6 0 3.035848 0.697500 0.188267 5 6 0 3.035921 -0.697128 0.188546 6 6 0 1.866694 -1.413216 -0.114729 7 6 0 -0.663535 -1.316889 -0.515424 8 6 0 -0.663662 1.316598 -0.516004 9 1 0 1.873312 2.501459 -0.111059 10 1 0 3.946635 1.241683 0.436018 11 1 0 3.946766 -1.241116 0.436510 12 1 0 1.873569 -2.501328 -0.110040 13 1 0 -0.763611 -2.269431 0.036568 14 1 0 -0.911249 1.578579 -1.561753 15 16 0 -1.680501 -0.000050 0.138707 16 1 0 -0.911105 -1.579362 -1.561053 17 1 0 -0.763838 2.269377 0.035561 18 8 0 -2.990083 -0.000249 -0.468430 19 8 0 -1.579048 0.000276 1.580433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389716 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743741 4.270642 3.816497 8 C 2.446663 1.494460 2.563569 3.816498 4.270644 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 H 2.175423 3.346685 4.528095 4.823026 4.114812 14 H 3.037344 2.173797 3.136188 4.406637 4.880834 15 S 2.535969 2.535965 3.826718 4.767911 4.767917 16 H 2.173798 3.037358 4.331494 4.880847 4.406637 17 H 3.346692 2.175425 2.770286 4.114818 4.823040 18 O 3.756061 3.756061 5.070485 6.101636 6.101638 19 O 3.088919 3.088908 4.091996 4.870474 4.870489 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633488 0.000000 9 H 3.914682 4.602052 2.829154 0.000000 10 H 3.417303 5.357723 4.708163 2.486965 0.000000 11 H 2.158745 4.708162 5.357726 4.313457 2.482799 12 H 1.088144 2.829156 4.602054 5.002786 4.313457 13 H 2.770289 1.105462 3.629729 5.453122 5.888454 14 H 4.331475 3.088673 1.106130 3.272613 5.263423 15 S 3.826729 1.787785 1.787784 4.353104 5.770177 16 H 3.136180 1.106130 3.088680 5.148647 5.961898 17 H 4.528109 3.629731 1.105462 2.651399 4.837879 18 O 5.070490 2.673683 2.673684 5.480773 7.104821 19 O 4.092025 2.639262 2.639258 4.586486 5.777884 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837875 2.651412 0.000000 14 H 5.961882 5.148623 4.169365 0.000000 15 S 5.770187 4.353122 2.449736 2.444460 0.000000 16 H 5.263419 3.272593 1.746523 3.157942 2.444459 17 H 5.888472 5.453139 4.538808 1.746523 2.449736 18 O 7.104825 5.480780 3.218911 2.830125 1.443476 19 O 5.777909 4.586533 2.863569 3.579151 1.445290 16 17 18 19 16 H 0.000000 17 H 4.169371 0.000000 18 O 2.830119 3.218909 0.000000 19 O 3.579153 2.863567 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668672 0.7199023 0.6428149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506403681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928708969900E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217655 0.000003636 0.001135043 2 6 0.000217702 -0.000003023 0.001134989 3 6 0.000514961 -0.000043202 -0.000138589 4 6 0.000894593 0.000011238 -0.001636115 5 6 0.000894461 -0.000011867 -0.001635797 6 6 0.000514771 0.000043224 -0.000138162 7 6 0.000238938 -0.000156486 0.001610068 8 6 0.000238933 0.000157353 0.001610287 9 1 0.000042736 -0.000003646 -0.000012413 10 1 0.000088680 -0.000004520 -0.000243731 11 1 0.000088665 0.000004416 -0.000243677 12 1 0.000042706 0.000003647 -0.000012348 13 1 0.000028656 0.000038433 0.000207433 14 1 0.000044682 0.000103072 0.000162914 15 16 -0.001230362 -0.000000062 0.000216997 16 1 0.000044700 -0.000102955 0.000162917 17 1 0.000028671 -0.000038351 0.000207501 18 8 0.000690721 -0.000000557 -0.002645620 19 8 -0.003601870 -0.000000350 0.000258302 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601870 RMS 0.000815751 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071940 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25608 # 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 0.698067 -0.712471 -0.375557 2 6 0 0.697997 0.712374 -0.375858 3 6 0 1.869722 1.413202 -0.116218 4 6 0 3.041474 0.697502 0.177994 5 6 0 3.041546 -0.697134 0.178275 6 6 0 1.869866 -1.413073 -0.115639 7 6 0 -0.661980 -1.317851 -0.505238 8 6 0 -0.662107 1.317565 -0.505817 9 1 0 1.876474 2.501326 -0.112028 10 1 0 3.954281 1.241723 0.418091 11 1 0 3.954410 -1.241164 0.418587 12 1 0 1.876729 -2.501195 -0.111004 13 1 0 -0.761465 -2.267206 0.052583 14 1 0 -0.908086 1.586581 -1.550299 15 16 0 -1.683303 -0.000050 0.139189 16 1 0 -0.907940 -1.587356 -1.549598 17 1 0 -0.761691 2.267159 0.051580 18 8 0 -2.986913 -0.000252 -0.481010 19 8 0 -1.596054 0.000274 1.581813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744262 4.271302 3.816881 8 C 2.447057 1.494333 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914407 3.416404 2.166822 13 H 2.175027 3.345368 4.527366 4.823647 4.116287 14 H 3.040623 2.173259 3.130953 4.401872 4.878823 15 S 2.538391 2.538388 3.832298 4.776149 4.776154 16 H 2.173260 3.040635 4.332821 4.878834 4.401872 17 H 3.345375 2.175028 2.771594 4.116292 4.823660 18 O 3.754658 3.754658 5.071275 6.104309 6.104311 19 O 3.098757 3.098746 4.109900 4.895252 4.895266 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635415 0.000000 9 H 3.914407 4.602660 2.828561 0.000000 10 H 3.417250 5.358528 4.708545 2.486947 0.000000 11 H 2.158767 4.708545 5.358531 4.313421 2.482887 12 H 1.088153 2.828563 4.602662 5.002522 4.313421 13 H 2.771596 1.105594 3.629361 5.452038 5.889350 14 H 4.332804 3.096521 1.106263 3.264836 5.257004 15 S 3.832308 1.787452 1.787451 4.357982 5.779459 16 H 3.130946 1.106263 3.096527 5.151398 5.959588 17 H 4.527379 3.629364 1.105594 2.653586 4.840066 18 O 5.071278 2.672446 2.672448 5.481476 7.108520 19 O 4.109926 2.639267 2.639263 4.602479 5.805313 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840063 2.653597 0.000000 14 H 5.959574 5.151376 4.176410 0.000000 15 S 5.779467 4.357998 2.448935 2.443917 0.000000 16 H 5.257001 3.264818 1.746606 3.173938 2.443917 17 H 5.889366 5.452054 4.534365 1.746606 2.448935 18 O 7.108524 5.481481 3.221245 2.825410 1.443622 19 O 5.805335 4.602521 2.859467 3.577680 1.445260 16 17 18 19 16 H 0.000000 17 H 4.176416 0.000000 18 O 2.825404 3.221244 0.000000 19 O 3.577682 2.859465 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698854 0.7180732 0.6410253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494915406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932828017700E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212540 0.000003428 0.001092929 2 6 0.000212582 -0.000002851 0.001092877 3 6 0.000492097 -0.000042343 -0.000141697 4 6 0.000844494 0.000011374 -0.001584336 5 6 0.000844383 -0.000011978 -0.001584051 6 6 0.000491937 0.000042356 -0.000141313 7 6 0.000231942 -0.000152549 0.001575160 8 6 0.000231937 0.000153376 0.001575343 9 1 0.000040834 -0.000003575 -0.000012880 10 1 0.000082803 -0.000004445 -0.000235406 11 1 0.000082789 0.000004346 -0.000235357 12 1 0.000040809 0.000003575 -0.000012821 13 1 0.000028317 0.000039095 0.000203078 14 1 0.000042596 0.000101018 0.000161009 15 16 -0.001169449 -0.000000054 0.000218288 16 1 0.000042613 -0.000100909 0.000161016 17 1 0.000028331 -0.000039014 0.000203138 18 8 0.000716896 -0.000000510 -0.002559715 19 8 -0.003498453 -0.000000341 0.000224740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498453 RMS 0.000790651 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50040 # 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 0.699320 -0.712384 -0.368507 2 6 0 0.699250 0.712290 -0.368807 3 6 0 1.872847 1.413060 -0.117174 4 6 0 3.046953 0.697506 0.167734 5 6 0 3.047024 -0.697142 0.168017 6 6 0 1.872990 -1.412931 -0.116593 7 6 0 -0.660422 -1.318815 -0.494964 8 6 0 -0.660550 1.318535 -0.495541 9 1 0 1.879588 2.501194 -0.113058 10 1 0 3.961701 1.241763 0.400228 11 1 0 3.961829 -1.241210 0.400728 12 1 0 1.879841 -2.501063 -0.112029 13 1 0 -0.759284 -2.264888 0.068776 14 1 0 -0.904986 1.594686 -1.538663 15 16 0 -1.686044 -0.000050 0.139687 16 1 0 -0.904840 -1.595453 -1.537961 17 1 0 -0.759508 2.264847 0.067778 18 8 0 -2.983524 -0.000254 -0.493566 19 8 0 -1.613083 0.000273 1.583078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744772 4.271926 3.817222 8 C 2.447451 1.494205 2.563240 3.817222 4.271928 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914133 3.416323 2.166766 13 H 2.174629 3.344008 4.526587 4.824211 4.117725 14 H 3.043950 2.172730 3.125696 4.397106 4.876845 15 S 2.540796 2.540792 3.837781 4.784207 4.784211 16 H 2.172732 3.043961 4.334204 4.876855 4.397107 17 H 3.344014 2.174630 2.772913 4.117730 4.824222 18 O 3.753146 3.753147 5.071831 6.106622 6.106624 19 O 3.108660 3.108651 4.127776 4.919885 4.919897 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744774 2.637350 0.000000 9 H 3.914133 4.603257 2.827946 0.000000 10 H 3.417195 5.359286 4.708875 2.486930 0.000000 11 H 2.158786 4.708874 5.359289 4.313385 2.482973 12 H 1.088163 2.827947 4.603259 5.002258 4.313385 13 H 2.772915 1.105726 3.628928 5.450894 5.890174 14 H 4.334189 3.104449 1.106395 3.256987 5.250571 15 S 3.837790 1.787127 1.787126 4.362779 5.788524 16 H 3.125690 1.106395 3.104455 5.154212 5.957314 17 H 4.526598 3.628930 1.105725 2.655822 4.842215 18 O 5.071833 2.671218 2.671220 5.481960 7.111794 19 O 4.127799 2.639283 2.639279 4.618467 5.832550 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842212 2.655833 0.000000 14 H 5.957301 5.154193 4.183467 0.000000 15 S 5.788531 4.362793 2.448143 2.443377 0.000000 16 H 5.250568 3.256971 1.746692 3.190138 2.443377 17 H 5.890189 5.450908 4.529735 1.746692 2.448142 18 O 7.111797 5.481964 3.223668 2.820705 1.443767 19 O 5.832570 4.618505 2.855352 3.576146 1.445234 16 17 18 19 16 H 0.000000 17 H 4.183471 0.000000 18 O 2.820700 3.223668 0.000000 19 O 3.576147 2.855350 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727949 0.7162845 0.6392776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503144125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936821556547E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207135 0.000003203 0.001052438 2 6 0.000207168 -0.000002659 0.001052388 3 6 0.000469644 -0.000041489 -0.000143712 4 6 0.000796422 0.000011509 -0.001533799 5 6 0.000796326 -0.000012090 -0.001533546 6 6 0.000469508 0.000041498 -0.000143367 7 6 0.000224868 -0.000148607 0.001539937 8 6 0.000224864 0.000149397 0.001540088 9 1 0.000038951 -0.000003505 -0.000013194 10 1 0.000077189 -0.000004380 -0.000227349 11 1 0.000077179 0.000004284 -0.000227308 12 1 0.000038930 0.000003505 -0.000013143 13 1 0.000027921 0.000039734 0.000198632 14 1 0.000040629 0.000098906 0.000159037 15 16 -0.001110871 -0.000000046 0.000218032 16 1 0.000040647 -0.000098803 0.000159047 17 1 0.000027934 -0.000039655 0.000198687 18 8 0.000740216 -0.000000471 -0.002474529 19 8 -0.003394661 -0.000000331 0.000191659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394661 RMS 0.000765913 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372730 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74471 # 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 0.700577 -0.712296 -0.361500 2 6 0 0.700507 0.712206 -0.361802 3 6 0 1.875921 1.412918 -0.118171 4 6 0 3.052287 0.697511 0.157487 5 6 0 3.052358 -0.697151 0.157771 6 6 0 1.876063 -1.412790 -0.117588 7 6 0 -0.658863 -1.319783 -0.484602 8 6 0 -0.658990 1.319508 -0.485178 9 1 0 1.882651 2.501063 -0.114140 10 1 0 3.968899 1.241802 0.382424 11 1 0 3.969026 -1.241256 0.382927 12 1 0 1.882902 -2.500932 -0.113108 13 1 0 -0.757069 -2.262473 0.085144 14 1 0 -0.901948 1.602890 -1.526845 15 16 0 -1.688725 -0.000050 0.140198 16 1 0 -0.901800 -1.603649 -1.526141 17 1 0 -0.757293 2.262440 0.084150 18 8 0 -2.979917 -0.000256 -0.506095 19 8 0 -1.630128 0.000271 1.584221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494079 2.447845 3.745271 4.272515 3.817522 8 C 2.447845 1.494079 2.563044 3.817523 4.272517 9 H 3.432807 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913860 3.416244 2.166709 13 H 2.174229 3.342605 4.525757 4.824722 4.119132 14 H 3.047327 2.172212 3.120418 4.392341 4.874900 15 S 2.543179 2.543176 3.843168 4.792086 4.792090 16 H 2.172213 3.047337 4.335642 4.874910 4.392341 17 H 3.342610 2.174231 2.774246 4.119136 4.824732 18 O 3.751526 3.751526 5.072151 6.108577 6.108578 19 O 3.118617 3.118608 4.145612 4.944363 4.944374 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745272 2.639291 0.000000 9 H 3.913860 4.603846 2.827310 0.000000 10 H 3.417138 5.360002 4.709154 2.486915 0.000000 11 H 2.158803 4.709153 5.360005 4.313350 2.483058 12 H 1.088173 2.827311 4.603847 5.001995 4.313350 13 H 2.774247 1.105857 3.628426 5.449689 5.890933 14 H 4.335628 3.112456 1.106527 3.249068 5.244124 15 S 3.843175 1.786809 1.786808 4.367492 5.797377 16 H 3.120412 1.106527 3.112460 5.157090 5.955075 17 H 4.525768 3.628428 1.105857 2.658113 4.844333 18 O 5.072152 2.670001 2.670003 5.482226 7.114648 19 O 4.145633 2.639304 2.639300 4.634437 5.859592 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844330 2.658122 0.000000 14 H 5.955063 5.157072 4.190529 0.000000 15 S 5.797383 4.367504 2.447360 2.442840 0.000000 16 H 5.244121 3.249053 1.746779 3.206540 2.442840 17 H 5.890946 5.449702 4.524913 1.746779 2.447360 18 O 7.114650 5.482228 3.226181 2.816020 1.443909 19 O 5.859610 4.634471 2.851223 3.574544 1.445211 16 17 18 19 16 H 0.000000 17 H 4.190533 0.000000 18 O 2.816014 3.226181 0.000000 19 O 3.574545 2.851221 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755999 0.7145363 0.6375713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531428465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940691519445E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201579 0.000002847 0.001013392 2 6 0.000201610 -0.000002331 0.001013348 3 6 0.000447532 -0.000040644 -0.000144867 4 6 0.000750357 0.000011534 -0.001484363 5 6 0.000750276 -0.000012094 -0.001484136 6 6 0.000447418 0.000040646 -0.000144560 7 6 0.000217754 -0.000144609 0.001504419 8 6 0.000217749 0.000145365 0.001504545 9 1 0.000037097 -0.000003436 -0.000013389 10 1 0.000071826 -0.000004321 -0.000219532 11 1 0.000071818 0.000004230 -0.000219495 12 1 0.000037080 0.000003435 -0.000013342 13 1 0.000027479 0.000040347 0.000194096 14 1 0.000038770 0.000096731 0.000156999 15 16 -0.001054523 -0.000000040 0.000216580 16 1 0.000038786 -0.000096634 0.000157012 17 1 0.000027491 -0.000040269 0.000194146 18 8 0.000760835 -0.000000438 -0.002390152 19 8 -0.003290933 -0.000000318 0.000159299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290933 RMS 0.000741549 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541478 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98902 # 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 0.701837 -0.712208 -0.354535 2 6 0 0.701767 0.712121 -0.354837 3 6 0 1.878943 1.412778 -0.119206 4 6 0 3.057478 0.697518 0.147249 5 6 0 3.057548 -0.697161 0.147535 6 6 0 1.879084 -1.412649 -0.118620 7 6 0 -0.657302 -1.320753 -0.474154 8 6 0 -0.657430 1.320483 -0.474730 9 1 0 1.885661 2.500932 -0.115270 10 1 0 3.975879 1.241840 0.364673 11 1 0 3.976004 -1.241301 0.365179 12 1 0 1.885910 -2.500801 -0.114234 13 1 0 -0.754824 -2.259960 0.101684 14 1 0 -0.898967 1.611193 -1.514846 15 16 0 -1.691345 -0.000051 0.140721 16 1 0 -0.898818 -1.611945 -1.514140 17 1 0 -0.755047 2.259934 0.100694 18 8 0 -2.976094 -0.000259 -0.518592 19 8 0 -1.647184 0.000270 1.585238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825427 2.431482 1.404115 7 C 1.493952 2.448241 3.745760 4.273072 3.817784 8 C 2.448240 1.493952 2.562831 3.817785 4.273074 9 H 3.432631 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913588 3.416165 2.166651 13 H 2.173830 3.341158 4.524878 4.825184 4.120513 14 H 3.050751 2.171704 3.115119 4.387576 4.872989 15 S 2.545538 2.545536 3.848455 4.799788 4.799792 16 H 2.171705 3.050760 4.337135 4.872998 4.387576 17 H 3.341163 2.173831 2.775596 4.120517 4.825193 18 O 3.749795 3.749795 5.072235 6.110174 6.110175 19 O 3.128616 3.128609 4.163397 4.968683 4.968692 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745761 2.641235 0.000000 9 H 3.913588 4.604425 2.826655 0.000000 10 H 3.417079 5.360678 4.709387 2.486900 0.000000 11 H 2.158819 4.709386 5.360680 4.313314 2.483141 12 H 1.088182 2.826656 4.604426 5.001733 4.313314 13 H 2.775598 1.105989 3.627852 5.448424 5.891631 14 H 4.337123 3.120536 1.106659 3.241080 5.237665 15 S 3.848461 1.786497 1.786496 4.372118 5.806020 16 H 3.115113 1.106659 3.120540 5.160030 5.952872 17 H 4.524888 3.627853 1.105989 2.660462 4.846428 18 O 5.072236 2.668797 2.668799 5.482270 7.117085 19 O 4.163416 2.639329 2.639326 4.650379 5.886434 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846425 2.660470 0.000000 14 H 5.952862 5.160014 4.197591 0.000000 15 S 5.806026 4.372129 2.446587 2.442308 0.000000 16 H 5.237662 3.241066 1.746868 3.223138 2.442308 17 H 5.891642 5.448435 4.519894 1.746868 2.446586 18 O 7.117086 5.482272 3.228782 2.811361 1.444048 19 O 5.886449 4.650409 2.847081 3.572872 1.445192 16 17 18 19 16 H 0.000000 17 H 4.197595 0.000000 18 O 2.811356 3.228782 0.000000 19 O 3.572874 2.847079 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783044 0.7128283 0.6359061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580006584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944439839058E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195867 0.000002485 0.000975622 2 6 0.000195893 -0.000001997 0.000975579 3 6 0.000425949 -0.000039806 -0.000145291 4 6 0.000706151 0.000011572 -0.001435956 5 6 0.000706083 -0.000012114 -0.001435753 6 6 0.000425852 0.000039803 -0.000145017 7 6 0.000210633 -0.000140546 0.001468653 8 6 0.000210629 0.000141273 0.001468758 9 1 0.000035279 -0.000003368 -0.000013486 10 1 0.000066701 -0.000004268 -0.000211926 11 1 0.000066694 0.000004180 -0.000211893 12 1 0.000035264 0.000003367 -0.000013444 13 1 0.000026998 0.000040931 0.000189472 14 1 0.000037003 0.000094487 0.000154895 15 16 -0.001000323 -0.000000033 0.000214196 16 1 0.000037018 -0.000094394 0.000154911 17 1 0.000027009 -0.000040855 0.000189518 18 8 0.000778895 -0.000000411 -0.002306677 19 8 -0.003187596 -0.000000305 0.000127839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187596 RMS 0.000717571 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723028 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23334 # 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 0.703097 -0.712119 -0.347609 2 6 0 0.703028 0.712036 -0.347911 3 6 0 1.881911 1.412638 -0.120274 4 6 0 3.062526 0.697525 0.137021 5 6 0 3.062596 -0.697172 0.137308 6 6 0 1.882051 -1.412509 -0.119687 7 6 0 -0.655741 -1.321724 -0.463622 8 6 0 -0.655869 1.321459 -0.464197 9 1 0 1.888614 2.500802 -0.116442 10 1 0 3.982643 1.241877 0.346972 11 1 0 3.982768 -1.241345 0.347480 12 1 0 1.888863 -2.500671 -0.115402 13 1 0 -0.752551 -2.257346 0.118392 14 1 0 -0.896043 1.619591 -1.502665 15 16 0 -1.693906 -0.000051 0.141254 16 1 0 -0.895892 -1.620335 -1.501958 17 1 0 -0.752773 2.257327 0.117406 18 8 0 -2.972057 -0.000261 -0.531056 19 8 0 -1.664243 0.000268 1.586125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790855 2.408859 1.404080 0.000000 5 C 2.408859 2.790855 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825147 2.431392 1.404080 7 C 1.493827 2.448636 3.746238 4.273599 3.818012 8 C 2.448636 1.493827 2.562600 3.818012 4.273600 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156469 11 H 3.394034 3.880202 3.417019 2.156468 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.173429 3.339667 4.523951 4.825601 4.121874 14 H 3.054222 2.171207 3.109801 4.382813 4.871111 15 S 2.547872 2.547870 3.853641 4.807315 4.807318 16 H 2.171208 3.054230 4.338682 4.871119 4.382813 17 H 3.339671 2.173430 2.776968 4.121878 4.825609 18 O 3.747953 3.747953 5.072083 6.111417 6.111418 19 O 3.138650 3.138643 4.181124 4.992837 4.992846 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643183 0.000000 9 H 3.913318 4.604995 2.825983 0.000000 10 H 3.417020 5.361317 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825983 4.604996 5.001473 4.313278 13 H 2.776969 1.106120 3.627203 5.447098 5.892272 14 H 4.338671 3.128688 1.106789 3.233027 5.231195 15 S 3.853647 1.786192 1.786191 4.376657 5.814457 16 H 3.109796 1.106789 3.128691 5.163032 5.950706 17 H 4.523959 3.627204 1.106120 2.662873 4.848506 18 O 5.072083 2.667607 2.667609 5.482093 7.119107 19 O 4.181140 2.639356 2.639353 4.666284 5.913072 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848503 2.662881 0.000000 14 H 5.950696 5.163018 4.204647 0.000000 15 S 5.814462 4.376666 2.445823 2.441781 0.000000 16 H 5.231193 3.233015 1.746958 3.239926 2.441780 17 H 5.892282 5.447108 4.514672 1.746958 2.445823 18 O 7.119108 5.482094 3.231473 2.806738 1.444185 19 O 5.913086 4.666310 2.842928 3.571129 1.445176 16 17 18 19 16 H 0.000000 17 H 4.204650 0.000000 18 O 2.806733 3.231474 0.000000 19 O 3.571130 2.842926 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809116 0.7111607 0.6342815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649059653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948068450522E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190069 0.000002079 0.000939013 2 6 0.000190092 -0.000001616 0.000938973 3 6 0.000404862 -0.000038973 -0.000145129 4 6 0.000663765 0.000011567 -0.001388492 5 6 0.000663707 -0.000012091 -0.001388311 6 6 0.000404780 0.000038967 -0.000144885 7 6 0.000203530 -0.000136423 0.001432674 8 6 0.000203525 0.000137121 0.001432759 9 1 0.000033503 -0.000003301 -0.000013506 10 1 0.000061806 -0.000004220 -0.000204516 11 1 0.000061800 0.000004135 -0.000204486 12 1 0.000033490 0.000003300 -0.000013467 13 1 0.000026484 0.000041482 0.000184767 14 1 0.000035325 0.000092179 0.000152727 15 16 -0.000948163 -0.000000028 0.000211121 16 1 0.000035339 -0.000092091 0.000152744 17 1 0.000026495 -0.000041407 0.000184810 18 8 0.000794485 -0.000000388 -0.002224219 19 8 -0.003084895 -0.000000291 0.000097422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084895 RMS 0.000693985 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916482 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47765 # 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 0.704358 -0.712030 -0.340720 2 6 0 0.704288 0.711951 -0.341022 3 6 0 1.884823 1.412499 -0.121374 4 6 0 3.067433 0.697534 0.126802 5 6 0 3.067503 -0.697185 0.127090 6 6 0 1.884962 -1.412370 -0.120785 7 6 0 -0.654180 -1.322695 -0.453007 8 6 0 -0.654308 1.322435 -0.453582 9 1 0 1.891511 2.500673 -0.117652 10 1 0 3.989195 1.241913 0.329317 11 1 0 3.989319 -1.241389 0.329828 12 1 0 1.891758 -2.500542 -0.116609 13 1 0 -0.750252 -2.254628 0.135264 14 1 0 -0.893172 1.628081 -1.490304 15 16 0 -1.696407 -0.000051 0.141795 16 1 0 -0.893020 -1.628818 -1.489594 17 1 0 -0.750473 2.254616 0.134281 18 8 0 -2.967805 -0.000263 -0.543481 19 8 0 -1.681303 0.000267 1.586879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746706 4.274097 3.818206 8 C 2.449033 1.493702 2.562354 3.818207 4.274099 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.173029 3.338131 4.522975 4.825976 4.123220 14 H 3.057738 2.170720 3.104465 4.378053 4.869268 15 S 2.550178 2.550176 3.858725 4.814667 4.814670 16 H 2.170720 3.057745 4.340282 4.869275 4.378053 17 H 3.338135 2.173030 2.778364 4.123223 4.825983 18 O 3.745998 3.745999 5.071693 6.112307 6.112308 19 O 3.148711 3.148705 4.198784 5.016822 5.016829 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645131 0.000000 9 H 3.913050 4.605557 2.825294 0.000000 10 H 3.416959 5.361919 4.709728 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825294 4.605557 5.001215 4.313243 13 H 2.778365 1.106251 3.626476 5.445710 5.892861 14 H 4.340272 3.136906 1.106919 3.224911 5.224716 15 S 3.858731 1.785893 1.785893 4.381106 5.822689 16 H 3.104461 1.106918 3.136909 5.166094 5.948576 17 H 4.522982 3.626477 1.106251 2.665351 4.850573 18 O 5.071693 2.666434 2.666436 5.481694 7.120718 19 O 4.198798 2.639383 2.639380 4.682142 5.939503 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850571 2.665357 0.000000 14 H 5.948568 5.166082 4.211689 0.000000 15 S 5.822693 4.381114 2.445071 2.441259 0.000000 16 H 5.224714 3.224900 1.747050 3.256898 2.441258 17 H 5.892870 5.445719 4.509244 1.747050 2.445071 18 O 7.120719 5.481694 3.234254 2.802156 1.444318 19 O 5.939515 4.682166 2.838766 3.569311 1.445163 16 17 18 19 16 H 0.000000 17 H 4.211692 0.000000 18 O 2.802152 3.234255 0.000000 19 O 3.569313 2.838764 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834244 0.7095332 0.6326971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738704724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951579292190E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184192 0.000001665 0.000903460 2 6 0.000184212 -0.000001224 0.000903426 3 6 0.000384346 -0.000038150 -0.000144470 4 6 0.000623107 0.000011569 -0.001341936 5 6 0.000623057 -0.000012075 -0.001341773 6 6 0.000384278 0.000038139 -0.000144253 7 6 0.000196457 -0.000132223 0.001396543 8 6 0.000196451 0.000132892 0.001396612 9 1 0.000031770 -0.000003235 -0.000013459 10 1 0.000057130 -0.000004175 -0.000197278 11 1 0.000057125 0.000004093 -0.000197252 12 1 0.000031760 0.000003234 -0.000013426 13 1 0.000025946 0.000042000 0.000179989 14 1 0.000033724 0.000089810 0.000150502 15 16 -0.000897990 -0.000000023 0.000207471 16 1 0.000033738 -0.000089726 0.000150522 17 1 0.000025956 -0.000041927 0.000180026 18 8 0.000807764 -0.000000368 -0.002142830 19 8 -0.002983023 -0.000000276 0.000068126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983023 RMS 0.000670797 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124622 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72196 # 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 0.705617 -0.711941 -0.333866 2 6 0 0.705548 0.711865 -0.334169 3 6 0 1.887679 1.412361 -0.122505 4 6 0 3.072199 0.697543 0.116591 5 6 0 3.072268 -0.697198 0.116880 6 6 0 1.887818 -1.412233 -0.121914 7 6 0 -0.652620 -1.323666 -0.442311 8 6 0 -0.652748 1.323411 -0.442885 9 1 0 1.894349 2.500545 -0.118897 10 1 0 3.995537 1.241949 0.311707 11 1 0 3.995660 -1.241431 0.312220 12 1 0 1.894595 -2.500414 -0.117851 13 1 0 -0.747927 -2.251804 0.152295 14 1 0 -0.890354 1.636659 -1.477762 15 16 0 -1.698849 -0.000051 0.142343 16 1 0 -0.890201 -1.637389 -1.477050 17 1 0 -0.748148 2.251800 0.151315 18 8 0 -2.963341 -0.000265 -0.555865 19 8 0 -1.698357 0.000265 1.587498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404001 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747164 4.274569 3.818370 8 C 2.449429 1.493578 2.562094 3.818371 4.274570 9 H 3.432108 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912784 3.415940 2.166472 13 H 2.172630 3.336550 4.521951 4.826312 4.124554 14 H 3.061298 2.170243 3.099113 4.373297 4.867458 15 S 2.552453 2.552452 3.863707 4.821846 4.821848 16 H 2.170243 3.061304 4.341933 4.867465 4.373298 17 H 3.336554 2.172631 2.779787 4.124557 4.826318 18 O 3.743930 3.743931 5.071065 6.112845 6.112845 19 O 3.158792 3.158787 4.216370 5.040632 5.040638 6 7 8 9 10 6 C 0.000000 7 C 2.562094 0.000000 8 C 3.747165 2.647077 0.000000 9 H 3.912784 4.606109 2.824591 0.000000 10 H 3.416897 5.362489 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824592 4.606110 5.000959 4.313207 13 H 2.779788 1.106381 3.625667 5.444262 5.893400 14 H 4.341924 3.145187 1.107047 3.216735 5.218230 15 S 3.863711 1.785601 1.785601 4.385464 5.830718 16 H 3.099109 1.107047 3.145190 5.169216 5.946484 17 H 4.521958 3.625668 1.106381 2.667898 4.852635 18 O 5.071065 2.665279 2.665281 5.481071 7.121920 19 O 4.216383 2.639409 2.639407 4.697949 5.965723 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852633 2.667904 0.000000 14 H 5.946476 5.169205 4.218710 0.000000 15 S 5.830722 4.385471 2.444329 2.440743 0.000000 16 H 5.218229 3.216726 1.747144 3.274048 2.440742 17 H 5.893409 5.444270 4.503604 1.747144 2.444329 18 O 7.121921 5.481071 3.237124 2.797622 1.444449 19 O 5.965733 4.697969 2.834597 3.567418 1.445155 16 17 18 19 16 H 0.000000 17 H 4.218713 0.000000 18 O 2.797618 3.237125 0.000000 19 O 3.567420 2.834595 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858453 0.7079458 0.6311527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849049185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954974306422E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178239 0.000001297 0.000868894 2 6 0.000178257 -0.000000879 0.000868858 3 6 0.000364464 -0.000037333 -0.000143385 4 6 0.000584096 0.000011615 -0.001296241 5 6 0.000584053 -0.000012107 -0.001296097 6 6 0.000364407 0.000037321 -0.000143195 7 6 0.000189441 -0.000127978 0.001360297 8 6 0.000189434 0.000128627 0.001360349 9 1 0.000030085 -0.000003169 -0.000013363 10 1 0.000052665 -0.000004132 -0.000190208 11 1 0.000052661 0.000004053 -0.000190186 12 1 0.000030076 0.000003167 -0.000013334 13 1 0.000025386 0.000042482 0.000175144 14 1 0.000032195 0.000087381 0.000148222 15 16 -0.000849741 -0.000000018 0.000203384 16 1 0.000032208 -0.000087299 0.000148242 17 1 0.000025395 -0.000042411 0.000175181 18 8 0.000818804 -0.000000351 -0.002062605 19 8 -0.002882125 -0.000000264 0.000040045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882125 RMS 0.000648011 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346368 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96628 # 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 0.706874 -0.711852 -0.327047 2 6 0 0.706805 0.711779 -0.327350 3 6 0 1.890477 1.412225 -0.123664 4 6 0 3.076825 0.697553 0.106388 5 6 0 3.076894 -0.697212 0.106679 6 6 0 1.890615 -1.412096 -0.123071 7 6 0 -0.651062 -1.324635 -0.431535 8 6 0 -0.651190 1.324386 -0.432108 9 1 0 1.897127 2.500418 -0.120174 10 1 0 4.001670 1.241983 0.294140 11 1 0 4.001793 -1.241473 0.294655 12 1 0 1.897373 -2.500287 -0.119125 13 1 0 -0.745579 -2.248872 0.169481 14 1 0 -0.887588 1.645323 -1.465040 15 16 0 -1.701231 -0.000051 0.142898 16 1 0 -0.887433 -1.646046 -1.464326 17 1 0 -0.745799 2.248875 0.168504 18 8 0 -2.958664 -0.000267 -0.568205 19 8 0 -1.715402 0.000264 1.587978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431125 1.403959 7 C 1.493455 2.449824 3.747613 4.275014 3.818505 8 C 2.449824 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431935 3.912521 3.415867 2.166411 13 H 2.172231 3.334923 4.520880 4.826611 4.125880 14 H 3.064900 2.169776 3.093747 4.368549 4.865684 15 S 2.554698 2.554696 3.868584 4.828851 4.828853 16 H 2.169777 3.064905 4.343636 4.865690 4.368549 17 H 3.334926 2.172232 2.781240 4.125883 4.826617 18 O 3.741748 3.741748 5.070199 6.113031 6.113031 19 O 3.168888 3.168883 4.233877 5.064263 5.064269 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649021 0.000000 9 H 3.912521 4.606652 2.823876 0.000000 10 H 3.416835 5.363026 4.709919 2.486848 0.000000 11 H 2.158861 4.709918 5.363028 4.313171 2.483456 12 H 1.088219 2.823876 4.606653 5.000705 4.313171 13 H 2.781241 1.106511 3.624774 5.442752 5.893894 14 H 4.343628 3.153527 1.107174 3.208503 5.211741 15 S 3.868588 1.785316 1.785315 4.389731 5.838545 16 H 3.093743 1.107174 3.153529 5.172396 5.944430 17 H 4.520886 3.624775 1.106511 2.670518 4.854697 18 O 5.070199 2.664143 2.664144 5.480225 7.122716 19 O 4.233889 2.639433 2.639431 4.713696 5.991728 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854695 2.670524 0.000000 14 H 5.944423 5.172386 4.225705 0.000000 15 S 5.838549 4.389737 2.443598 2.440233 0.000000 16 H 5.211739 3.208494 1.747240 3.291369 2.440233 17 H 5.893901 5.442759 4.497746 1.747240 2.443598 18 O 7.122716 5.480225 3.240084 2.793141 1.444577 19 O 5.991738 4.713714 2.830424 3.565448 1.445149 16 17 18 19 16 H 0.000000 17 H 4.225707 0.000000 18 O 2.793137 3.240085 0.000000 19 O 3.565449 2.830422 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881765 0.7063982 0.6296480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980163933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958255438620E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172320 0.000000819 0.000835267 2 6 0.000172334 -0.000000418 0.000835238 3 6 0.000345048 -0.000036525 -0.000141980 4 6 0.000546769 0.000011552 -0.001251360 5 6 0.000546735 -0.000012028 -0.001251234 6 6 0.000344998 0.000036508 -0.000141812 7 6 0.000182484 -0.000123683 0.001323979 8 6 0.000182477 0.000124306 0.001324021 9 1 0.000028449 -0.000003105 -0.000013226 10 1 0.000048405 -0.000004092 -0.000183297 11 1 0.000048402 0.000004016 -0.000183277 12 1 0.000028442 0.000003103 -0.000013200 13 1 0.000024808 0.000042929 0.000170241 14 1 0.000030733 0.000084899 0.000145891 15 16 -0.000803355 -0.000000014 0.000198947 16 1 0.000030744 -0.000084822 0.000145912 17 1 0.000024817 -0.000042860 0.000170275 18 8 0.000827712 -0.000000335 -0.001983596 19 8 -0.002782322 -0.000000251 0.000013211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782322 RMS 0.000625630 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583337 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21059 # 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 0.708127 -0.711764 -0.320262 2 6 0 0.708058 0.711694 -0.320565 3 6 0 1.893216 1.412090 -0.124850 4 6 0 3.081311 0.697565 0.096194 5 6 0 3.081379 -0.697227 0.096485 6 6 0 1.893354 -1.411961 -0.124256 7 6 0 -0.649505 -1.325602 -0.420680 8 6 0 -0.649633 1.325357 -0.421253 9 1 0 1.899845 2.500292 -0.121480 10 1 0 4.007598 1.242017 0.276616 11 1 0 4.007720 -1.241513 0.277133 12 1 0 1.900089 -2.500162 -0.120429 13 1 0 -0.743209 -2.245828 0.186819 14 1 0 -0.884871 1.654069 -1.452138 15 16 0 -1.703555 -0.000051 0.143458 16 1 0 -0.884715 -1.654784 -1.451421 17 1 0 -0.743428 2.245839 0.185845 18 8 0 -2.953775 -0.000269 -0.580498 19 8 0 -1.732435 0.000262 1.588317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450219 3.748053 4.275435 3.818614 8 C 2.450219 1.493334 2.561535 3.818614 4.275436 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431765 3.912260 3.415796 2.166350 13 H 2.171834 3.333249 4.519761 4.826875 4.127202 14 H 3.068542 2.169321 3.088368 4.363809 4.863946 15 S 2.556909 2.556907 3.873357 4.835684 4.835686 16 H 2.169321 3.068547 4.345390 4.863951 4.363810 17 H 3.333252 2.171834 2.782726 4.127205 4.826880 18 O 3.739449 3.739449 5.069093 6.112867 6.112867 19 O 3.178993 3.178989 4.251299 5.087712 5.087717 6 7 8 9 10 6 C 0.000000 7 C 2.561535 0.000000 8 C 3.748054 2.650959 0.000000 9 H 3.912260 4.607187 2.823149 0.000000 10 H 3.416771 5.363534 4.709965 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823150 4.607187 5.000454 4.313136 13 H 2.782727 1.106640 3.623793 5.441180 5.894344 14 H 4.345383 3.161920 1.107299 3.200217 5.205250 15 S 3.873360 1.785037 1.785037 4.393904 5.846172 16 H 3.088365 1.107299 3.161922 5.175633 5.942415 17 H 4.519766 3.623794 1.106640 2.673216 4.856763 18 O 5.069092 2.663026 2.663028 5.479154 7.123106 19 O 4.251309 2.639455 2.639452 4.729378 6.017516 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856762 2.673221 0.000000 14 H 5.942409 5.175624 4.232664 0.000000 15 S 5.846175 4.393910 2.442880 2.439730 0.000000 16 H 5.205249 3.200209 1.747337 3.308853 2.439730 17 H 5.894351 5.441186 4.491667 1.747337 2.442880 18 O 7.123106 5.479154 3.243133 2.788719 1.444702 19 O 6.017524 4.729394 2.826250 3.563398 1.445147 16 17 18 19 16 H 0.000000 17 H 4.232666 0.000000 18 O 2.788716 3.243134 0.000000 19 O 3.563399 2.826248 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904203 0.7048904 0.6281826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132112866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961424636430E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166375 0.000000365 0.000802528 2 6 0.000166388 0.000000016 0.000802498 3 6 0.000326255 -0.000035726 -0.000140268 4 6 0.000511004 0.000011514 -0.001207297 5 6 0.000510974 -0.000011975 -0.001207185 6 6 0.000326214 0.000035706 -0.000140125 7 6 0.000175599 -0.000119353 0.001287632 8 6 0.000175592 0.000119954 0.001287664 9 1 0.000026863 -0.000003041 -0.000013054 10 1 0.000044343 -0.000004053 -0.000176535 11 1 0.000044341 0.000003980 -0.000176518 12 1 0.000026857 0.000003038 -0.000013032 13 1 0.000024215 0.000043338 0.000165287 14 1 0.000029334 0.000082370 0.000143513 15 16 -0.000758780 -0.000000011 0.000194235 16 1 0.000029345 -0.000082294 0.000143534 17 1 0.000024224 -0.000043271 0.000165319 18 8 0.000834569 -0.000000320 -0.001905862 19 8 -0.002683711 -0.000000239 -0.000012333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683711 RMS 0.000603655 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836319 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45490 # 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 0.709377 -0.711675 -0.313509 2 6 0 0.709308 0.711609 -0.313812 3 6 0 1.895896 1.411956 -0.126062 4 6 0 3.085657 0.697576 0.086008 5 6 0 3.085726 -0.697243 0.086300 6 6 0 1.896034 -1.411828 -0.125467 7 6 0 -0.647951 -1.326564 -0.409747 8 6 0 -0.648079 1.326325 -0.410320 9 1 0 1.902500 2.500168 -0.122815 10 1 0 4.013321 1.242050 0.259133 11 1 0 4.013443 -1.241553 0.259652 12 1 0 1.902744 -2.500038 -0.121761 13 1 0 -0.740817 -2.242672 0.204304 14 1 0 -0.882204 1.662893 -1.439055 15 16 0 -1.705819 -0.000051 0.144024 16 1 0 -0.882047 -1.663602 -1.438335 17 1 0 -0.741036 2.242690 0.203333 18 8 0 -2.948676 -0.000271 -0.592741 19 8 0 -1.749451 0.000261 1.588514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275833 3.818697 8 C 2.450613 1.493214 2.561239 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.171438 3.331528 4.518596 4.827107 4.128524 14 H 3.072223 2.168876 3.082979 4.359080 4.862244 15 S 2.559085 2.559084 3.878023 4.842344 4.842346 16 H 2.168876 3.072228 4.347192 4.862248 4.359080 17 H 3.331531 2.171439 2.784247 4.128526 4.827112 18 O 3.737033 3.737033 5.067746 6.112354 6.112354 19 O 3.189103 3.189099 4.268631 5.110973 5.110977 6 7 8 9 10 6 C 0.000000 7 C 2.561239 0.000000 8 C 3.748484 2.652889 0.000000 9 H 3.912002 4.607712 2.822414 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822414 4.607712 5.000206 4.313101 13 H 2.784248 1.106768 3.622720 5.439546 5.894754 14 H 4.347186 3.170363 1.107424 3.191879 5.198761 15 S 3.878026 1.784765 1.784765 4.397984 5.853599 16 H 3.082976 1.107424 3.170365 5.178926 5.940441 17 H 4.518600 3.622721 1.106768 2.675995 4.858837 18 O 5.067746 2.661931 2.661932 5.477859 7.123093 19 O 4.268640 2.639473 2.639471 4.744990 6.043081 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858836 2.675999 0.000000 14 H 5.940435 5.178918 4.239582 0.000000 15 S 5.853602 4.397989 2.442173 2.439234 0.000000 16 H 5.198760 3.191873 1.747435 3.326495 2.439233 17 H 5.894759 5.439552 4.485362 1.747435 2.442173 18 O 7.123093 5.477858 3.246272 2.784361 1.444824 19 O 6.043088 4.745004 2.822078 3.561268 1.445149 16 17 18 19 16 H 0.000000 17 H 4.239584 0.000000 18 O 2.784358 3.246272 0.000000 19 O 3.561269 2.822076 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925786 0.7034222 0.6267563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5304948714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964483848174E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160442 -0.000000097 0.000770639 2 6 0.000160453 0.000000461 0.000770614 3 6 0.000308047 -0.000034935 -0.000138305 4 6 0.000476777 0.000011463 -0.001164030 5 6 0.000476751 -0.000011910 -0.001163930 6 6 0.000308013 0.000034914 -0.000138181 7 6 0.000168796 -0.000114997 0.001251290 8 6 0.000168789 0.000115577 0.001251314 9 1 0.000025328 -0.000002978 -0.000012855 10 1 0.000040472 -0.000004016 -0.000169920 11 1 0.000040470 0.000003946 -0.000169904 12 1 0.000025323 0.000002975 -0.000012834 13 1 0.000023611 0.000043708 0.000160288 14 1 0.000027995 0.000079795 0.000141090 15 16 -0.000715969 -0.000000006 0.000189308 16 1 0.000028005 -0.000079723 0.000141112 17 1 0.000023619 -0.000043642 0.000160319 18 8 0.000839453 -0.000000307 -0.001829451 19 8 -0.002586374 -0.000000228 -0.000036563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586374 RMS 0.000582088 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106234 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69921 # 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 0.710621 -0.711588 -0.306789 2 6 0 0.710552 0.711524 -0.307092 3 6 0 1.898515 1.411824 -0.127300 4 6 0 3.089865 0.697589 0.075831 5 6 0 3.089933 -0.697259 0.076124 6 6 0 1.898653 -1.411696 -0.126704 7 6 0 -0.646399 -1.327522 -0.398739 8 6 0 -0.646527 1.327288 -0.399312 9 1 0 1.905092 2.500045 -0.124176 10 1 0 4.018840 1.242082 0.241692 11 1 0 4.018962 -1.241592 0.242212 12 1 0 1.905336 -2.499915 -0.123120 13 1 0 -0.738406 -2.239400 0.221932 14 1 0 -0.879586 1.671792 -1.425791 15 16 0 -1.708025 -0.000051 0.144594 16 1 0 -0.879427 -1.672494 -1.425068 17 1 0 -0.738624 2.239425 0.220964 18 8 0 -2.943366 -0.000274 -0.604932 19 8 0 -1.766446 0.000259 1.588566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823521 2.430862 1.403820 7 C 1.493096 2.451005 3.748905 4.276209 3.818757 8 C 2.451005 1.493096 2.560933 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911748 3.415659 2.166227 13 H 2.171045 3.329759 4.517383 4.827308 4.129847 14 H 3.075942 2.168442 3.077581 4.354364 4.860580 15 S 2.561226 2.561225 3.882582 4.848832 4.848834 16 H 2.168442 3.075946 4.349044 4.860584 4.354364 17 H 3.329761 2.171045 2.785806 4.129849 4.827312 18 O 3.734498 3.734499 5.066159 6.111491 6.111491 19 O 3.199212 3.199209 4.285867 5.134043 5.134047 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748905 2.654810 0.000000 9 H 3.911748 4.608228 2.821670 0.000000 10 H 3.416643 5.364465 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364465 4.313066 2.483674 12 H 1.088245 2.821670 4.608229 4.999961 4.313066 13 H 2.785806 1.106896 3.621553 5.437850 5.895125 14 H 4.349039 3.178851 1.107546 3.183495 5.192276 15 S 3.882585 1.784500 1.784499 4.401969 5.860828 16 H 3.077579 1.107546 3.178853 5.182273 5.938507 17 H 4.517387 3.621554 1.106896 2.678858 4.860925 18 O 5.066158 2.660857 2.660858 5.476337 7.122678 19 O 4.285874 2.639487 2.639485 4.760526 6.068421 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860924 2.678862 0.000000 14 H 5.938503 5.182266 4.246451 0.000000 15 S 5.860830 4.401973 2.441480 2.438745 0.000000 16 H 5.192275 3.183489 1.747535 3.344286 2.438745 17 H 5.895130 5.437855 4.478825 1.747535 2.441480 18 O 7.122677 5.476336 3.249498 2.780072 1.444942 19 O 6.068428 4.760538 2.817912 3.559057 1.445154 16 17 18 19 16 H 0.000000 17 H 4.246452 0.000000 18 O 2.780069 3.249499 0.000000 19 O 3.559058 2.817910 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946533 0.7019934 0.6253690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498715800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967435021345E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154533 -0.000000564 0.000739576 2 6 0.000154543 0.000000912 0.000739555 3 6 0.000290430 -0.000034155 -0.000136122 4 6 0.000444044 0.000011405 -0.001121549 5 6 0.000444024 -0.000011838 -0.001121463 6 6 0.000290401 0.000034132 -0.000136011 7 6 0.000162080 -0.000110629 0.001214987 8 6 0.000162074 0.000111188 0.001215004 9 1 0.000023844 -0.000002915 -0.000012630 10 1 0.000036787 -0.000003980 -0.000163445 11 1 0.000036786 0.000003912 -0.000163433 12 1 0.000023840 0.000002913 -0.000012613 13 1 0.000022997 0.000044039 0.000155252 14 1 0.000026712 0.000077181 0.000138626 15 16 -0.000674880 -0.000000005 0.000184207 16 1 0.000026722 -0.000077112 0.000138648 17 1 0.000023005 -0.000043975 0.000155281 18 8 0.000842441 -0.000000294 -0.001754401 19 8 -0.002490381 -0.000000216 -0.000059466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490381 RMS 0.000560929 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394519 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94353 # 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 0.711859 -0.711500 -0.300101 2 6 0 0.711790 0.711440 -0.300404 3 6 0 1.901072 1.411694 -0.128561 4 6 0 3.093934 0.697602 0.065664 5 6 0 3.094002 -0.697276 0.065957 6 6 0 1.901210 -1.411566 -0.127964 7 6 0 -0.644851 -1.328474 -0.387656 8 6 0 -0.644979 1.328245 -0.388229 9 1 0 1.907621 2.499924 -0.125561 10 1 0 4.024158 1.242113 0.224292 11 1 0 4.024280 -1.241630 0.224814 12 1 0 1.907864 -2.499794 -0.124504 13 1 0 -0.735975 -2.236009 0.239699 14 1 0 -0.877016 1.680762 -1.412346 15 16 0 -1.710171 -0.000051 0.145167 16 1 0 -0.876856 -1.681457 -1.411620 17 1 0 -0.736193 2.236043 0.238734 18 8 0 -2.937846 -0.000276 -0.617068 19 8 0 -1.783419 0.000258 1.588471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823261 2.430777 1.403770 7 C 1.492979 2.451395 3.749317 4.276564 3.818796 8 C 2.451395 1.492979 2.560619 3.818796 4.276564 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156732 11 H 3.395394 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 H 2.170654 3.327941 4.516124 4.827481 4.131176 14 H 3.079697 2.168019 3.072177 4.349662 4.858954 15 S 2.563328 2.563328 3.887034 4.855149 4.855150 16 H 2.168019 3.079700 4.350944 4.858957 4.349663 17 H 3.327943 2.170654 2.787405 4.131178 4.827484 18 O 3.731844 3.731844 5.064329 6.110281 6.110281 19 O 3.209317 3.209314 4.303002 5.156918 5.156921 6 7 8 9 10 6 C 0.000000 7 C 2.560619 0.000000 8 C 3.749317 2.656719 0.000000 9 H 3.911497 4.608735 2.820920 0.000000 10 H 3.416579 5.364890 4.709931 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820921 4.608735 4.999719 4.313031 13 H 2.787405 1.107022 3.620288 5.436091 5.895460 14 H 4.350939 3.187380 1.107667 3.175066 5.185798 15 S 3.887036 1.784241 1.784241 4.405858 5.867859 16 H 3.072175 1.107667 3.187382 5.185673 5.936616 17 H 4.516128 3.620288 1.107022 2.681808 4.863029 18 O 5.064329 2.659806 2.659807 5.474589 7.121862 19 O 4.303009 2.639497 2.639495 4.775983 6.093533 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863028 2.681811 0.000000 14 H 5.936612 5.185667 4.253263 0.000000 15 S 5.867860 4.405861 2.440800 2.438263 0.000000 16 H 5.185798 3.175060 1.747636 3.362219 2.438263 17 H 5.895464 5.436095 4.472052 1.747636 2.440800 18 O 7.121862 5.474588 3.252813 2.775856 1.445057 19 O 6.093538 4.775993 2.813754 3.556763 1.445161 16 17 18 19 16 H 0.000000 17 H 4.253264 0.000000 18 O 2.775854 3.252813 0.000000 19 O 3.556764 2.813753 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966463 0.7006041 0.6240203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713452472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970280100283E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148662 -0.000001038 0.000709317 2 6 0.000148670 0.000001370 0.000709299 3 6 0.000273397 -0.000033386 -0.000133740 4 6 0.000412771 0.000011335 -0.001079851 5 6 0.000412753 -0.000011754 -0.001079774 6 6 0.000273373 0.000033360 -0.000133648 7 6 0.000155460 -0.000106255 0.001178753 8 6 0.000155452 0.000106795 0.001178763 9 1 0.000022411 -0.000002854 -0.000012386 10 1 0.000033283 -0.000003945 -0.000157110 11 1 0.000033281 0.000003880 -0.000157099 12 1 0.000022408 0.000002851 -0.000012371 13 1 0.000022375 0.000044328 0.000150184 14 1 0.000025485 0.000074532 0.000136121 15 16 -0.000635473 -0.000000002 0.000178974 16 1 0.000025494 -0.000074465 0.000136144 17 1 0.000022383 -0.000044266 0.000150211 18 8 0.000843603 -0.000000282 -0.001680748 19 8 -0.002395789 -0.000000206 -0.000081037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395789 RMS 0.000540177 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702265 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18784 # 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 0.713090 -0.711414 -0.293444 2 6 0 0.713021 0.711356 -0.293747 3 6 0 1.903567 1.411566 -0.129847 4 6 0 3.097865 0.697615 0.055505 5 6 0 3.097933 -0.697294 0.055800 6 6 0 1.903704 -1.411438 -0.129249 7 6 0 -0.643306 -1.329419 -0.376500 8 6 0 -0.643435 1.329195 -0.377072 9 1 0 1.910085 2.499805 -0.126971 10 1 0 4.029276 1.242143 0.206934 11 1 0 4.029397 -1.241667 0.207457 12 1 0 1.910327 -2.499675 -0.125912 13 1 0 -0.733527 -2.232499 0.257601 14 1 0 -0.874493 1.689800 -1.398721 15 16 0 -1.712258 -0.000051 0.145744 16 1 0 -0.874332 -1.690488 -1.397992 17 1 0 -0.733744 2.232540 0.256638 18 8 0 -2.932117 -0.000278 -0.629146 19 8 0 -1.800364 0.000257 1.588228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791824 2.410321 1.403720 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823004 2.430692 1.403720 7 C 1.492863 2.451782 3.749720 4.276899 3.818814 8 C 2.451782 1.492863 2.560298 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.170265 3.326074 4.514819 4.827626 4.132513 14 H 3.083485 2.167607 3.066769 4.344978 4.857367 15 S 2.565392 2.565392 3.891376 4.861293 4.861294 16 H 2.167608 3.083488 4.352890 4.857370 4.344978 17 H 3.326076 2.170266 2.789046 4.132514 4.827629 18 O 3.729068 3.729068 5.062257 6.108722 6.108722 19 O 3.219412 3.219410 4.320032 5.179594 5.179597 6 7 8 9 10 6 C 0.000000 7 C 2.560298 0.000000 8 C 3.749720 2.658614 0.000000 9 H 3.911249 4.609233 2.820166 0.000000 10 H 3.416514 5.365292 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365292 4.312997 2.483811 12 H 1.088262 2.820166 4.609233 4.999480 4.312997 13 H 2.789047 1.107148 3.618921 5.434268 5.895761 14 H 4.352886 3.195945 1.107786 3.166596 5.179331 15 S 3.891378 1.783989 1.783989 4.409651 5.874692 16 H 3.066768 1.107786 3.195946 5.189125 5.934769 17 H 4.514822 3.618922 1.107148 2.684849 4.865153 18 O 5.062256 2.658778 2.658779 5.472614 7.120648 19 O 4.320038 2.639503 2.639502 4.791354 6.118411 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865152 2.684852 0.000000 14 H 5.934765 5.189120 4.260012 0.000000 15 S 5.874693 4.409653 2.440133 2.437790 0.000000 16 H 5.179330 3.166591 1.747739 3.380287 2.437790 17 H 5.895765 5.434272 4.465039 1.747739 2.440133 18 O 7.120648 5.472614 3.256214 2.771719 1.445168 19 O 6.118416 4.791363 2.809610 3.554386 1.445172 16 17 18 19 16 H 0.000000 17 H 4.260013 0.000000 18 O 2.771717 3.256214 0.000000 19 O 3.554387 2.809608 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985592 0.6992539 0.6227100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949196341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973021023898E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142851 -0.000001536 0.000679843 2 6 0.000142858 0.000001852 0.000679827 3 6 0.000256923 -0.000032623 -0.000131191 4 6 0.000382932 0.000011230 -0.001038930 5 6 0.000382917 -0.000011634 -0.001038862 6 6 0.000256903 0.000032596 -0.000131112 7 6 0.000148942 -0.000101890 0.001142618 8 6 0.000148935 0.000102411 0.001142622 9 1 0.000021028 -0.000002794 -0.000012124 10 1 0.000029958 -0.000003909 -0.000150911 11 1 0.000029957 0.000003846 -0.000150902 12 1 0.000021026 0.000002791 -0.000012111 13 1 0.000021747 0.000044575 0.000145088 14 1 0.000024313 0.000071852 0.000133580 15 16 -0.000597742 0.000000000 0.000173625 16 1 0.000024322 -0.000071787 0.000133602 17 1 0.000021754 -0.000044515 0.000145114 18 8 0.000843023 -0.000000271 -0.001608508 19 8 -0.002302646 -0.000000196 -0.000101268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302646 RMS 0.000519833 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030786 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43215 # 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 0.714314 -0.711328 -0.286817 2 6 0 0.714245 0.711273 -0.287121 3 6 0 1.905999 1.411440 -0.131155 4 6 0 3.101658 0.697629 0.045357 5 6 0 3.101726 -0.697312 0.045652 6 6 0 1.906136 -1.411312 -0.130556 7 6 0 -0.641766 -1.330356 -0.365271 8 6 0 -0.641894 1.330137 -0.365844 9 1 0 1.912483 2.499687 -0.128403 10 1 0 4.034195 1.242173 0.189617 11 1 0 4.034315 -1.241703 0.190142 12 1 0 1.912725 -2.499558 -0.127343 13 1 0 -0.731061 -2.228866 0.275633 14 1 0 -0.872016 1.698901 -1.384915 15 16 0 -1.714287 -0.000051 0.146324 16 1 0 -0.871854 -1.699582 -1.384183 17 1 0 -0.731277 2.228914 0.274672 18 8 0 -2.926179 -0.000280 -0.641164 19 8 0 -1.817278 0.000255 1.587836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750114 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818814 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881335 3.395762 2.158880 1.089478 2.156808 11 H 3.395762 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.169880 3.324157 4.513467 4.827747 4.133861 14 H 3.087307 2.167207 3.061359 4.340313 4.855820 15 S 2.567416 2.567415 3.895609 4.867266 4.867267 16 H 2.167207 3.087309 4.354883 4.855822 4.340313 17 H 3.324158 2.169880 2.790732 4.133862 4.827749 18 O 3.726170 3.726170 5.059941 6.106817 6.106817 19 O 3.229494 3.229492 4.336953 5.202068 5.202070 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660493 0.000000 9 H 3.911005 4.609721 2.819409 0.000000 10 H 3.416450 5.365670 4.709786 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819409 4.609721 4.999246 4.312963 13 H 2.790733 1.107272 3.617450 5.432383 5.896030 14 H 4.354879 3.204541 1.107903 3.158088 5.172877 15 S 3.895610 1.783744 1.783744 4.413346 5.881329 16 H 3.061357 1.107903 3.204542 5.192627 5.932966 17 H 4.513470 3.617450 1.107272 2.687984 4.867301 18 O 5.059941 2.657774 2.657775 5.470412 7.119037 19 O 4.336958 2.639504 2.639503 4.806637 6.143054 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867300 2.687986 0.000000 14 H 5.932963 5.192623 4.266689 0.000000 15 S 5.881330 4.413348 2.439481 2.437324 0.000000 16 H 5.172877 3.158084 1.747842 3.398483 2.437324 17 H 5.896033 5.432386 4.457780 1.747842 2.439481 18 O 7.119037 5.470412 3.259702 2.767664 1.445276 19 O 6.143058 4.806644 2.805481 3.551924 1.445186 16 17 18 19 16 H 0.000000 17 H 4.266690 0.000000 18 O 2.767663 3.259702 0.000000 19 O 3.551925 2.805480 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003938 0.6979428 0.6214380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2205970701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975659723671E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137084 -0.000002013 0.000651142 2 6 0.000137090 0.000002315 0.000651126 3 6 0.000241066 -0.000031878 -0.000128480 4 6 0.000354459 0.000011145 -0.000998785 5 6 0.000354447 -0.000011536 -0.000998726 6 6 0.000241049 0.000031850 -0.000128413 7 6 0.000142525 -0.000097537 0.001106602 8 6 0.000142519 0.000098039 0.001106601 9 1 0.000019699 -0.000002734 -0.000011848 10 1 0.000026798 -0.000003875 -0.000144848 11 1 0.000026797 0.000003815 -0.000144841 12 1 0.000019697 0.000002732 -0.000011837 13 1 0.000021113 0.000044778 0.000139973 14 1 0.000023190 0.000069145 0.000131002 15 16 -0.000561577 0.000000003 0.000168207 16 1 0.000023199 -0.000069082 0.000131024 17 1 0.000021120 -0.000044719 0.000139998 18 8 0.000840728 -0.000000260 -0.001537725 19 8 -0.002211002 -0.000000186 -0.000120171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211002 RMS 0.000499892 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67647 # 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 0.715528 -0.711243 -0.280222 2 6 0 0.715459 0.711191 -0.280526 3 6 0 1.908366 1.411315 -0.132485 4 6 0 3.105314 0.697644 0.035220 5 6 0 3.105381 -0.697330 0.035515 6 6 0 1.908503 -1.411189 -0.131885 7 6 0 -0.640230 -1.331283 -0.353972 8 6 0 -0.640358 1.331069 -0.354545 9 1 0 1.914815 2.499572 -0.129857 10 1 0 4.038915 1.242201 0.172343 11 1 0 4.039036 -1.241739 0.172868 12 1 0 1.915057 -2.499443 -0.128795 13 1 0 -0.728579 -2.225108 0.293790 14 1 0 -0.869586 1.708061 -1.370929 15 16 0 -1.716256 -0.000051 0.146906 16 1 0 -0.869423 -1.708736 -1.370193 17 1 0 -0.728795 2.225165 0.292832 18 8 0 -2.920034 -0.000282 -0.653119 19 8 0 -1.834159 0.000254 1.587292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391084 0.000000 4 C 2.792049 2.410660 1.403615 0.000000 5 C 2.410660 2.792049 2.430525 1.394974 0.000000 6 C 1.391084 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750499 4.277512 3.818796 8 C 2.452548 1.492638 2.559638 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910766 3.415403 2.165983 13 H 2.169498 3.322189 4.512069 4.827843 4.135222 14 H 3.091159 2.166818 3.055948 4.335669 4.854313 15 S 2.569398 2.569397 3.899731 4.873067 4.873068 16 H 2.166818 3.091161 4.356920 4.854316 4.335669 17 H 3.322190 2.169499 2.792465 4.135223 4.827845 18 O 3.723148 3.723148 5.057382 6.104566 6.104565 19 O 3.239559 3.239557 4.353760 5.224335 5.224337 6 7 8 9 10 6 C 0.000000 7 C 2.559638 0.000000 8 C 3.750500 2.662353 0.000000 9 H 3.910766 4.610199 2.818651 0.000000 10 H 3.416385 5.366025 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818651 4.610199 4.999015 4.312929 13 H 2.792466 1.107395 3.615870 5.430434 5.896269 14 H 4.356917 3.213164 1.108018 3.149546 5.166440 15 S 3.899732 1.783505 1.783505 4.416943 5.887770 16 H 3.055947 1.108018 3.213165 5.196178 5.931208 17 H 4.512071 3.615871 1.107395 2.691215 4.869476 18 O 5.057381 2.656795 2.656796 5.467983 7.117030 19 O 4.353764 2.639501 2.639500 4.821825 6.167456 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869475 2.691217 0.000000 14 H 5.931205 5.196174 4.273288 0.000000 15 S 5.887771 4.416945 2.438844 2.436867 0.000000 16 H 5.166439 3.149543 1.747947 3.416797 2.436867 17 H 5.896271 5.430436 4.450273 1.747947 2.438844 18 O 7.117030 5.467982 3.263275 2.763697 1.445380 19 O 6.167460 4.821832 2.801373 3.549377 1.445203 16 17 18 19 16 H 0.000000 17 H 4.273289 0.000000 18 O 2.763696 3.263275 0.000000 19 O 3.549377 2.801372 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021518 0.6966708 0.6202041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483804452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978198120558E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131387 -0.000002489 0.000623196 2 6 0.000131391 0.000002777 0.000623181 3 6 0.000225789 -0.000031146 -0.000125627 4 6 0.000327333 0.000011055 -0.000959414 5 6 0.000327324 -0.000011432 -0.000959363 6 6 0.000225775 0.000031117 -0.000125572 7 6 0.000136220 -0.000093209 0.001070732 8 6 0.000136213 0.000093693 0.001070727 9 1 0.000018420 -0.000002676 -0.000011559 10 1 0.000023801 -0.000003842 -0.000138919 11 1 0.000023800 0.000003784 -0.000138913 12 1 0.000018418 0.000002673 -0.000011551 13 1 0.000020475 0.000044936 0.000134842 14 1 0.000022117 0.000066413 0.000128389 15 16 -0.000526980 0.000000004 0.000162735 16 1 0.000022125 -0.000066352 0.000128411 17 1 0.000020481 -0.000044879 0.000134867 18 8 0.000836800 -0.000000248 -0.001468410 19 8 -0.002120890 -0.000000178 -0.000137752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120890 RMS 0.000480353 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758011 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92078 # 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 0.716733 -0.711159 -0.273657 2 6 0 0.716665 0.711110 -0.273961 3 6 0 1.910668 1.411193 -0.133837 4 6 0 3.108831 0.697658 0.025093 5 6 0 3.108899 -0.697349 0.025389 6 6 0 1.910805 -1.411067 -0.133236 7 6 0 -0.638699 -1.332201 -0.342604 8 6 0 -0.638827 1.331992 -0.343176 9 1 0 1.917081 2.499458 -0.131332 10 1 0 4.043439 1.242229 0.155110 11 1 0 4.043560 -1.241773 0.155636 12 1 0 1.917322 -2.499330 -0.130269 13 1 0 -0.726082 -2.221223 0.312068 14 1 0 -0.867202 1.717277 -1.356762 15 16 0 -1.718166 -0.000051 0.147491 16 1 0 -0.867037 -1.717945 -1.356023 17 1 0 -0.726297 2.221288 0.311113 18 8 0 -2.913681 -0.000284 -0.665009 19 8 0 -1.851003 0.000253 1.586596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492529 2.452925 3.750875 4.277793 3.818762 8 C 2.452925 1.492529 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910531 3.415343 2.165923 13 H 2.169120 3.320170 4.510625 4.827917 4.136600 14 H 3.095039 2.166440 3.050540 4.331049 4.852848 15 S 2.571337 2.571336 3.903741 4.878697 4.878697 16 H 2.166440 3.095041 4.359002 4.852850 4.331049 17 H 3.320171 2.169121 2.794248 4.136601 4.827919 18 O 3.720001 3.720001 5.054578 6.101968 6.101968 19 O 3.249602 3.249601 4.370448 5.246392 5.246393 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664192 0.000000 9 H 3.910531 4.610667 2.817893 0.000000 10 H 3.416321 5.366360 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366360 4.312896 2.484002 12 H 1.088287 2.817893 4.610667 4.998788 4.312896 13 H 2.794248 1.107517 3.614180 5.428420 5.896479 14 H 4.358999 3.221808 1.108131 3.140973 5.160021 15 S 3.903742 1.783274 1.783274 4.420442 5.894015 16 H 3.050539 1.108131 3.221809 5.199776 5.929497 17 H 4.510627 3.614180 1.107517 2.694547 4.871681 18 O 5.054577 2.655841 2.655842 5.465325 7.114629 19 O 4.370451 2.639493 2.639493 4.836916 6.191616 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871681 2.694549 0.000000 14 H 5.929494 5.199773 4.279801 0.000000 15 S 5.894016 4.420444 2.438221 2.436418 0.000000 16 H 5.160021 3.140970 1.748052 3.435222 2.436418 17 H 5.896482 5.428423 4.442512 1.748052 2.438221 18 O 7.114629 5.465324 3.266932 2.759822 1.445480 19 O 6.191619 4.836922 2.797289 3.546744 1.445223 16 17 18 19 16 H 0.000000 17 H 4.279802 0.000000 18 O 2.759820 3.266932 0.000000 19 O 3.546744 2.797288 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038350 0.6954375 0.6190081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782720379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980638122599E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125768 -0.000002969 0.000595992 2 6 0.000125771 0.000003243 0.000595980 3 6 0.000211087 -0.000030428 -0.000122646 4 6 0.000301522 0.000010955 -0.000920815 5 6 0.000301514 -0.000011318 -0.000920770 6 6 0.000211075 0.000030399 -0.000122601 7 6 0.000130025 -0.000088913 0.001035029 8 6 0.000130019 0.000089379 0.001035020 9 1 0.000017192 -0.000002619 -0.000011259 10 1 0.000020963 -0.000003809 -0.000133123 11 1 0.000020962 0.000003754 -0.000133117 12 1 0.000017190 0.000002616 -0.000011252 13 1 0.000019834 0.000045047 0.000129702 14 1 0.000021092 0.000063662 0.000125743 15 16 -0.000493911 0.000000005 0.000157221 16 1 0.000021099 -0.000063603 0.000125764 17 1 0.000019840 -0.000044992 0.000129725 18 8 0.000831299 -0.000000237 -0.001400575 19 8 -0.002032342 -0.000000171 -0.000154020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032342 RMS 0.000461214 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160105 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16509 # 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 0.717928 -0.711076 -0.267121 2 6 0 0.717859 0.711031 -0.267425 3 6 0 1.912905 1.411074 -0.135209 4 6 0 3.112212 0.697673 0.014978 5 6 0 3.112279 -0.697367 0.015274 6 6 0 1.913041 -1.410948 -0.134608 7 6 0 -0.637173 -1.333106 -0.331168 8 6 0 -0.637301 1.332902 -0.331740 9 1 0 1.919279 2.499347 -0.132826 10 1 0 4.047768 1.242255 0.137919 11 1 0 4.047888 -1.241806 0.138446 12 1 0 1.919520 -2.499219 -0.131762 13 1 0 -0.723570 -2.217210 0.330462 14 1 0 -0.864862 1.726545 -1.342415 15 16 0 -1.720017 -0.000051 0.148077 16 1 0 -0.864697 -1.727205 -1.341672 17 1 0 -0.723785 2.217283 0.329509 18 8 0 -2.907121 -0.000286 -0.676832 19 8 0 -1.867807 0.000251 1.585746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410986 1.403508 0.000000 5 C 2.410986 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751242 4.278057 3.818714 8 C 2.453298 1.492421 2.558962 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.168747 3.318099 4.509135 4.827971 4.137996 14 H 3.098947 2.166074 3.045136 4.326454 4.851425 15 S 2.573232 2.573231 3.907639 4.884155 4.884156 16 H 2.166074 3.098949 4.361126 4.851426 4.326454 17 H 3.318100 2.168747 2.796081 4.137997 4.827973 18 O 3.716728 3.716728 5.051529 6.099026 6.099026 19 O 3.259621 3.259620 4.387013 5.268235 5.268236 6 7 8 9 10 6 C 0.000000 7 C 2.558962 0.000000 8 C 3.751242 2.666009 0.000000 9 H 3.910300 4.611126 2.817137 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817137 4.611126 4.998566 4.312864 13 H 2.796081 1.107637 3.612375 5.426343 5.896664 14 H 4.361124 3.230468 1.108242 3.132374 5.153625 15 S 3.907640 1.783049 1.783049 4.423841 5.900065 16 H 3.045135 1.108242 3.230469 5.203419 5.927832 17 H 4.509137 3.612376 1.107637 2.697981 4.873920 18 O 5.051528 2.654912 2.654913 5.462439 7.111836 19 O 4.387016 2.639481 2.639480 4.851905 6.215529 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873920 2.697982 0.000000 14 H 5.927830 5.203416 4.286220 0.000000 15 S 5.900066 4.423842 2.437615 2.435978 0.000000 16 H 5.153625 3.132371 1.748158 3.453750 2.435978 17 H 5.896666 5.426345 4.434493 1.748158 2.437615 18 O 7.111835 5.462439 3.270671 2.756042 1.445576 19 O 6.215531 4.851910 2.793233 3.544025 1.445245 16 17 18 19 16 H 0.000000 17 H 4.286221 0.000000 18 O 2.756041 3.270671 0.000000 19 O 3.544025 2.793232 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054451 0.6942430 0.6178498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102737658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982981621983E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120232 -0.000003442 0.000569519 2 6 0.000120235 0.000003704 0.000569508 3 6 0.000196960 -0.000029726 -0.000119548 4 6 0.000276985 0.000010852 -0.000882984 5 6 0.000276979 -0.000011202 -0.000882946 6 6 0.000196951 0.000029696 -0.000119511 7 6 0.000123947 -0.000084659 0.000999512 8 6 0.000123941 0.000085107 0.000999501 9 1 0.000016014 -0.000002563 -0.000010949 10 1 0.000018279 -0.000003777 -0.000127457 11 1 0.000018279 0.000003724 -0.000127452 12 1 0.000016013 0.000002560 -0.000010943 13 1 0.000019190 0.000045110 0.000124556 14 1 0.000020114 0.000060894 0.000123064 15 16 -0.000462333 0.000000007 0.000151685 16 1 0.000020120 -0.000060837 0.000123085 17 1 0.000019195 -0.000045057 0.000124579 18 8 0.000824283 -0.000000227 -0.001334232 19 8 -0.001945385 -0.000000163 -0.000168987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945385 RMS 0.000442469 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 49 Maximum DWI gradient std dev = 0.008587729 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40941 # 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 0.719111 -0.710995 -0.260615 2 6 0 0.719043 0.710952 -0.260919 3 6 0 1.915075 1.410957 -0.136602 4 6 0 3.115456 0.697689 0.004874 5 6 0 3.115523 -0.697387 0.005171 6 6 0 1.915211 -1.410831 -0.136000 7 6 0 -0.635652 -1.333999 -0.319665 8 6 0 -0.635781 1.333800 -0.320238 9 1 0 1.921409 2.499238 -0.134340 10 1 0 4.051902 1.242281 0.120770 11 1 0 4.052022 -1.241839 0.121298 12 1 0 1.921650 -2.499110 -0.133275 13 1 0 -0.721045 -2.213066 0.348967 14 1 0 -0.862566 1.735859 -1.327888 15 16 0 -1.721809 -0.000051 0.148664 16 1 0 -0.862400 -1.736513 -1.327142 17 1 0 -0.721259 2.213147 0.348017 18 8 0 -2.900356 -0.000288 -0.688584 19 8 0 -1.884567 0.000250 1.584741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391385 0.000000 4 C 2.792372 2.411144 1.403453 0.000000 5 C 2.411144 2.792372 2.430286 1.395075 0.000000 6 C 1.391385 2.438931 2.821788 2.430286 1.403453 7 C 1.492316 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492316 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.168378 3.315976 4.507599 4.828005 4.139413 14 H 3.102881 2.165720 3.039739 4.321888 4.850044 15 S 2.575081 2.575081 3.911424 4.889442 4.889443 16 H 2.165720 3.102882 4.363292 4.850045 4.321888 17 H 3.315977 2.168378 2.797967 4.139413 4.828007 18 O 3.713328 3.713328 5.048234 6.095740 6.095740 19 O 3.269610 3.269609 4.403452 5.289861 5.289862 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667800 0.000000 9 H 3.910074 4.611574 2.816384 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816384 4.611574 4.998348 4.312832 13 H 2.797968 1.107755 3.610453 5.424201 5.896823 14 H 4.363290 3.239141 1.108351 3.123751 5.147254 15 S 3.911425 1.782831 1.782831 4.427140 5.905921 16 H 3.039738 1.108351 3.239141 5.207106 5.926215 17 H 4.507601 3.610453 1.107755 2.701520 4.876196 18 O 5.048234 2.654010 2.654010 5.459325 7.108651 19 O 4.403454 2.639464 2.639464 4.866788 6.239191 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876196 2.701521 0.000000 14 H 5.926213 5.207103 4.292538 0.000000 15 S 5.905922 4.427141 2.437024 2.435547 0.000000 16 H 5.147254 3.123749 1.748264 3.472372 2.435547 17 H 5.896825 5.424203 4.426214 1.748264 2.437024 18 O 7.108651 5.459324 3.274492 2.752363 1.445669 19 O 6.239193 4.866792 2.789209 3.541219 1.445270 16 17 18 19 16 H 0.000000 17 H 4.292539 0.000000 18 O 2.752362 3.274492 0.000000 19 O 3.541219 2.789209 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069838 0.6930872 0.6167290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443897836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985230492596E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114789 -0.000003904 0.000543771 2 6 0.000114792 0.000004152 0.000543762 3 6 0.000183398 -0.000029039 -0.000116348 4 6 0.000253691 0.000010740 -0.000845922 5 6 0.000253686 -0.000011076 -0.000845889 6 6 0.000183390 0.000029009 -0.000116318 7 6 0.000118010 -0.000080498 0.000964198 8 6 0.000118004 0.000080930 0.000964185 9 1 0.000014888 -0.000002505 -0.000010630 10 1 0.000015744 -0.000003746 -0.000121918 11 1 0.000015744 0.000003694 -0.000121915 12 1 0.000014887 0.000002502 -0.000010624 13 1 0.000018542 0.000045123 0.000119423 14 1 0.000019179 0.000058103 0.000120327 15 16 -0.000432214 0.000000007 0.000146123 16 1 0.000019185 -0.000058048 0.000120347 17 1 0.000018547 -0.000045072 0.000119445 18 8 0.000815790 -0.000000216 -0.001269407 19 8 -0.001860053 -0.000000156 -0.000182609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860053 RMS 0.000424118 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040304 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65372 # 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 0.720283 -0.710914 -0.254138 2 6 0 0.720214 0.710875 -0.254442 3 6 0 1.917177 1.410842 -0.138013 4 6 0 3.118563 0.697704 -0.005217 5 6 0 3.118630 -0.697406 -0.004920 6 6 0 1.917313 -1.410717 -0.137412 7 6 0 -0.634138 -1.334878 -0.308098 8 6 0 -0.634266 1.334685 -0.308671 9 1 0 1.923470 2.499131 -0.135872 10 1 0 4.055843 1.242305 0.103664 11 1 0 4.055963 -1.241870 0.104193 12 1 0 1.923711 -2.499004 -0.134806 13 1 0 -0.718508 -2.208790 0.367578 14 1 0 -0.860314 1.745216 -1.313182 15 16 0 -1.723542 -0.000051 0.149253 16 1 0 -0.860147 -1.745862 -1.312433 17 1 0 -0.718722 2.208879 0.366630 18 8 0 -2.893385 -0.000290 -0.700265 19 8 0 -1.901280 0.000249 1.583580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821559 2.430208 1.403399 7 C 1.492212 2.454028 3.751948 4.278538 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278538 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881887 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.168014 3.313801 4.506018 4.828022 4.140854 14 H 3.106837 2.165378 3.034351 4.317351 4.848706 15 S 2.576884 2.576884 3.915096 4.894558 4.894559 16 H 2.165378 3.106838 4.365498 4.848707 4.317351 17 H 3.313802 2.168014 2.799909 4.140854 4.828024 18 O 3.709800 3.709800 5.044693 6.092110 6.092110 19 O 3.279566 3.279565 4.419760 5.311266 5.311267 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751948 2.669563 0.000000 9 H 3.909853 4.612011 2.815637 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815637 4.612011 4.998135 4.312801 13 H 2.799909 1.107872 3.608410 5.421996 5.896960 14 H 4.365496 3.247819 1.108457 3.115109 5.140912 15 S 3.915096 1.782620 1.782620 4.430339 5.911583 16 H 3.034350 1.108457 3.247819 5.210834 5.924646 17 H 4.506019 3.608411 1.107872 2.705167 4.878512 18 O 5.044693 2.653134 2.653134 5.455982 7.105077 19 O 4.419762 2.639443 2.639443 4.881561 6.262601 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878512 2.705168 0.000000 14 H 5.924645 5.210832 4.298747 0.000000 15 S 5.911583 4.430340 2.436450 2.435125 0.000000 16 H 5.140911 3.115107 1.748370 3.491078 2.435125 17 H 5.896962 5.421997 4.417670 1.748370 2.436450 18 O 7.105077 5.455981 3.278392 2.748788 1.445757 19 O 6.262603 4.881565 2.785223 3.538326 1.445298 16 17 18 19 16 H 0.000000 17 H 4.298748 0.000000 18 O 2.748787 3.278392 0.000000 19 O 3.538326 2.785222 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084527 0.6919698 0.6156457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806164697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987386585803E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109452 -0.000004381 0.000518720 2 6 0.000109454 0.000004618 0.000518712 3 6 0.000170400 -0.000028371 -0.000113045 4 6 0.000231605 0.000010626 -0.000809615 5 6 0.000231602 -0.000010949 -0.000809587 6 6 0.000170393 0.000028340 -0.000113022 7 6 0.000112161 -0.000076346 0.000929106 8 6 0.000112155 0.000076760 0.000929091 9 1 0.000013809 -0.000002453 -0.000010304 10 1 0.000013353 -0.000003714 -0.000116510 11 1 0.000013353 0.000003665 -0.000116507 12 1 0.000013808 0.000002450 -0.000010300 13 1 0.000017895 0.000045085 0.000114281 14 1 0.000018289 0.000055316 0.000117584 15 16 -0.000403508 0.000000008 0.000140587 16 1 0.000018294 -0.000055262 0.000117604 17 1 0.000017900 -0.000045036 0.000114303 18 8 0.000805916 -0.000000206 -0.001206069 19 8 -0.001776333 -0.000000151 -0.000195028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776333 RMS 0.000406150 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533837 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89804 # 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 0.721442 -0.710836 -0.247689 2 6 0 0.721373 0.710799 -0.247993 3 6 0 1.919212 1.410730 -0.139444 4 6 0 3.121533 0.697719 -0.015296 5 6 0 3.121601 -0.697425 -0.014999 6 6 0 1.919348 -1.410605 -0.138842 7 6 0 -0.632630 -1.335742 -0.296468 8 6 0 -0.632758 1.335554 -0.297041 9 1 0 1.925462 2.499027 -0.137421 10 1 0 4.059591 1.242329 0.086600 11 1 0 4.059711 -1.241901 0.087129 12 1 0 1.925703 -2.498900 -0.136355 13 1 0 -0.715960 -2.204381 0.386289 14 1 0 -0.858105 1.754610 -1.298298 15 16 0 -1.725216 -0.000051 0.149842 16 1 0 -0.857937 -1.755250 -1.297545 17 1 0 -0.716173 2.204478 0.385343 18 8 0 -2.886211 -0.000292 -0.711870 19 8 0 -1.917944 0.000247 1.582262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821335 2.430133 1.403344 7 C 1.492111 2.454384 3.752287 4.278757 3.818497 8 C 2.454384 1.492111 2.557936 3.818497 4.278757 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909637 3.415120 2.165690 13 H 2.167655 3.311572 4.504392 4.828023 4.142320 14 H 3.110815 2.165048 3.028974 4.312845 4.847411 15 S 2.578639 2.578639 3.918653 4.899503 4.899503 16 H 2.165048 3.110816 4.367743 4.847412 4.312845 17 H 3.311573 2.167655 2.801908 4.142321 4.828024 18 O 3.706143 3.706143 5.040907 6.088138 6.088138 19 O 3.289486 3.289485 4.435932 5.332447 5.332448 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752287 2.671296 0.000000 9 H 3.909637 4.612438 2.814896 0.000000 10 H 3.416069 5.367507 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367507 4.312770 2.484230 12 H 1.088317 2.814896 4.612438 4.997928 4.312770 13 H 2.801908 1.107986 3.606244 5.419725 5.897077 14 H 4.367742 3.256498 1.108560 3.106451 5.134600 15 S 3.918653 1.782416 1.782416 4.433436 5.917052 16 H 3.028973 1.108560 3.256498 5.214601 5.923126 17 H 4.504393 3.606244 1.107986 2.708925 4.880871 18 O 5.040906 2.652285 2.652285 5.452411 7.101115 19 O 4.435934 2.639418 2.639418 4.896221 6.285754 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880871 2.708926 0.000000 14 H 5.923125 5.214599 4.304840 0.000000 15 S 5.917052 4.433437 2.435893 2.434712 0.000000 16 H 5.134599 3.106449 1.748477 3.509860 2.434712 17 H 5.897078 5.419727 4.408858 1.748477 2.435893 18 O 7.101115 5.452410 3.282370 2.745322 1.445842 19 O 6.285755 4.896223 2.781277 3.535346 1.445328 16 17 18 19 16 H 0.000000 17 H 4.304840 0.000000 18 O 2.745321 3.282370 0.000000 19 O 3.535346 2.781277 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098535 0.6908908 0.6145996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189574321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989451721022E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104219 -0.000004844 0.000494358 2 6 0.000104220 0.000005069 0.000494351 3 6 0.000157954 -0.000027719 -0.000109653 4 6 0.000210691 0.000010509 -0.000774062 5 6 0.000210689 -0.000010819 -0.000774040 6 6 0.000157949 0.000027688 -0.000109636 7 6 0.000106443 -0.000072266 0.000894249 8 6 0.000106437 0.000072663 0.000894233 9 1 0.000012778 -0.000002401 -0.000009971 10 1 0.000011101 -0.000003684 -0.000111227 11 1 0.000011101 0.000003637 -0.000111225 12 1 0.000012777 0.000002398 -0.000009968 13 1 0.000017247 0.000044997 0.000109148 14 1 0.000017441 0.000052522 0.000114812 15 16 -0.000376176 0.000000009 0.000135068 16 1 0.000017446 -0.000052469 0.000114831 17 1 0.000017252 -0.000044950 0.000109169 18 8 0.000794687 -0.000000195 -0.001144238 19 8 -0.001694256 -0.000000145 -0.000206199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694256 RMS 0.000388563 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 49 Maximum DWI gradient std dev = 0.010064306 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14235 # 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 0.722587 -0.710758 -0.241268 2 6 0 0.722519 0.710725 -0.241572 3 6 0 1.921177 1.410621 -0.140893 4 6 0 3.124368 0.697735 -0.025362 5 6 0 3.124435 -0.697445 -0.025064 6 6 0 1.921313 -1.410496 -0.140291 7 6 0 -0.631128 -1.336590 -0.284776 8 6 0 -0.631257 1.336407 -0.285349 9 1 0 1.927384 2.498925 -0.138987 10 1 0 4.063149 1.242352 0.069578 11 1 0 4.063269 -1.241931 0.070107 12 1 0 1.927625 -2.498799 -0.137920 13 1 0 -0.713401 -2.199835 0.405094 14 1 0 -0.855938 1.764037 -1.283236 15 16 0 -1.726830 -0.000051 0.150431 16 1 0 -0.855769 -1.764670 -1.282480 17 1 0 -0.713614 2.199941 0.404151 18 8 0 -2.878833 -0.000294 -0.723399 19 8 0 -1.934554 0.000246 1.580786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818405 8 C 2.454735 1.492013 2.557596 3.818405 4.278963 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909427 3.415069 2.165634 13 H 2.167302 3.309290 4.502722 4.828010 4.143815 14 H 3.114812 2.164730 3.023611 4.308374 4.846160 15 S 2.580345 2.580345 3.922094 4.904277 4.904277 16 H 2.164730 3.114813 4.370026 4.846160 4.308374 17 H 3.309291 2.167302 2.803965 4.143815 4.828011 18 O 3.702356 3.702356 5.036874 6.083825 6.083825 19 O 3.299365 3.299365 4.451966 5.353401 5.353401 6 7 8 9 10 6 C 0.000000 7 C 2.557596 0.000000 8 C 3.752617 2.672996 0.000000 9 H 3.909427 4.612853 2.814163 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484282 12 H 1.088324 2.814163 4.612853 4.997725 4.312741 13 H 2.803965 1.108099 3.603952 5.417391 5.897174 14 H 4.370024 3.265172 1.108660 3.097781 5.128322 15 S 3.922095 1.782219 1.782219 4.436432 5.922328 16 H 3.023610 1.108660 3.265172 5.218406 5.921655 17 H 4.502723 3.603952 1.108099 2.712795 4.883275 18 O 5.036873 2.651463 2.651463 5.448611 7.096767 19 O 4.451968 2.639389 2.639389 4.910762 6.308647 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883275 2.712796 0.000000 14 H 5.921654 5.218404 4.310808 0.000000 15 S 5.922328 4.436432 2.435353 2.434309 0.000000 16 H 5.128321 3.097780 1.748583 3.528707 2.434309 17 H 5.897175 5.417392 4.399776 1.748583 2.435353 18 O 7.096767 5.448610 3.286423 2.741968 1.445922 19 O 6.308648 4.910764 2.777377 3.532280 1.445360 16 17 18 19 16 H 0.000000 17 H 4.310808 0.000000 18 O 2.741967 3.286423 0.000000 19 O 3.532280 2.777377 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111879 0.6898500 0.6135906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594133045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991427706935E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099101 -0.000005303 0.000470670 2 6 0.000099101 0.000005517 0.000470664 3 6 0.000146054 -0.000027085 -0.000106181 4 6 0.000190918 0.000010385 -0.000739256 5 6 0.000190916 -0.000010682 -0.000739236 6 6 0.000146049 0.000027055 -0.000106169 7 6 0.000100848 -0.000068259 0.000859639 8 6 0.000100842 0.000068641 0.000859622 9 1 0.000011794 -0.000002350 -0.000009633 10 1 0.000008982 -0.000003655 -0.000106067 11 1 0.000008982 0.000003610 -0.000106066 12 1 0.000011793 0.000002347 -0.000009631 13 1 0.000016599 0.000044857 0.000104029 14 1 0.000016634 0.000049726 0.000112011 15 16 -0.000350197 0.000000010 0.000129585 16 1 0.000016639 -0.000049675 0.000112029 17 1 0.000016604 -0.000044812 0.000104049 18 8 0.000782164 -0.000000185 -0.001083906 19 8 -0.001613824 -0.000000140 -0.000216152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613824 RMS 0.000371350 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635382 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38666 # 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 0.723718 -0.710683 -0.234875 2 6 0 0.723650 0.710652 -0.235179 3 6 0 1.923074 1.410515 -0.142359 4 6 0 3.127067 0.697750 -0.035415 5 6 0 3.127134 -0.697464 -0.035117 6 6 0 1.923210 -1.410391 -0.141756 7 6 0 -0.629634 -1.337420 -0.273025 8 6 0 -0.629763 1.337242 -0.273598 9 1 0 1.929236 2.498827 -0.140569 10 1 0 4.066517 1.242373 0.052598 11 1 0 4.066637 -1.241959 0.053128 12 1 0 1.929476 -2.498701 -0.139502 13 1 0 -0.710834 -2.195154 0.423989 14 1 0 -0.853812 1.773493 -1.267998 15 16 0 -1.728386 -0.000051 0.151020 16 1 0 -0.853642 -1.774119 -1.267238 17 1 0 -0.711045 2.195267 0.423048 18 8 0 -2.871254 -0.000296 -0.734848 19 8 0 -1.951109 0.000245 1.579152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415948 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.166955 3.306955 4.501007 4.827983 4.145340 14 H 3.118826 2.164425 3.018263 4.303938 4.844952 15 S 2.582001 2.582001 3.925420 4.908880 4.908880 16 H 2.164425 3.118827 4.372344 4.844953 4.303938 17 H 3.306955 2.166955 2.806083 4.145341 4.827984 18 O 3.698438 3.698438 5.032594 6.079171 6.079171 19 O 3.309201 3.309200 4.467857 5.374124 5.374124 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674662 0.000000 9 H 3.909222 4.613257 2.813440 0.000000 10 H 3.415948 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813440 4.613258 4.997528 4.312712 13 H 2.806083 1.108210 3.601530 5.414992 5.897254 14 H 4.372343 3.273837 1.108758 3.089104 5.122080 15 S 3.925420 1.782029 1.782029 4.439325 5.927411 16 H 3.018263 1.108758 3.273837 5.222246 5.920233 17 H 4.501008 3.601531 1.108210 2.716780 4.885728 18 O 5.032594 2.650668 2.650668 5.444582 7.092035 19 O 4.467858 2.639356 2.639356 4.925183 6.331277 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885728 2.716781 0.000000 14 H 5.920232 5.222245 4.316644 0.000000 15 S 5.927411 4.439326 2.434831 2.433917 0.000000 16 H 5.122080 3.089103 1.748689 3.547611 2.433916 17 H 5.897255 5.414993 4.390421 1.748689 2.434831 18 O 7.092035 5.444582 3.290550 2.738730 1.445998 19 O 6.331278 4.925184 2.773528 3.529126 1.445394 16 17 18 19 16 H 0.000000 17 H 4.316645 0.000000 18 O 2.738730 3.290550 0.000000 19 O 3.529126 2.773528 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124577 0.6888474 0.6126186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019842602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993316312881E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094111 -0.000005777 0.000447643 2 6 0.000094112 0.000005981 0.000447635 3 6 0.000134673 -0.000026470 -0.000102634 4 6 0.000172259 0.000010240 -0.000705176 5 6 0.000172260 -0.000010524 -0.000705169 6 6 0.000134669 0.000026440 -0.000102637 7 6 0.000095370 -0.000064323 0.000825292 8 6 0.000095364 0.000064688 0.000825271 9 1 0.000010857 -0.000002302 -0.000009288 10 1 0.000006993 -0.000003625 -0.000101030 11 1 0.000006993 0.000003582 -0.000101032 12 1 0.000010856 0.000002299 -0.000009289 13 1 0.000015952 0.000044664 0.000098927 14 1 0.000015868 0.000046931 0.000109180 15 16 -0.000325538 0.000000008 0.000124140 16 1 0.000015871 -0.000046885 0.000109199 17 1 0.000015956 -0.000044619 0.000098944 18 8 0.000768413 -0.000000179 -0.001025054 19 8 -0.001535039 -0.000000128 -0.000224923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535039 RMS 0.000354504 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252661 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63097 # 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 0.724835 -0.710609 -0.228507 2 6 0 0.724766 0.710581 -0.228811 3 6 0 1.924900 1.410412 -0.143841 4 6 0 3.129630 0.697766 -0.045454 5 6 0 3.129697 -0.697484 -0.045156 6 6 0 1.925036 -1.410288 -0.143239 7 6 0 -0.628147 -1.338232 -0.261215 8 6 0 -0.628275 1.338059 -0.261789 9 1 0 1.931017 2.498730 -0.142166 10 1 0 4.069696 1.242394 0.035659 11 1 0 4.069816 -1.241987 0.036189 12 1 0 1.931257 -2.498605 -0.141098 13 1 0 -0.708258 -2.190334 0.442968 14 1 0 -0.851727 1.782971 -1.252585 15 16 0 -1.729882 -0.000051 0.151610 16 1 0 -0.851556 -1.783591 -1.251820 17 1 0 -0.708469 2.190456 0.442028 18 8 0 -2.863473 -0.000298 -0.746216 19 8 0 -1.967604 0.000244 1.577358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820700 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165526 13 H 2.166615 3.304565 4.499248 4.827945 4.146898 14 H 3.122855 2.164132 3.012934 4.299540 4.843788 15 S 2.583605 2.583605 3.928629 4.913312 4.913313 16 H 2.164132 3.122856 4.374697 4.843789 4.299540 17 H 3.304566 2.166615 2.808264 4.146899 4.827946 18 O 3.694389 3.694390 5.028068 6.074178 6.074178 19 O 3.318989 3.318988 4.483602 5.394613 5.394613 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676291 0.000000 9 H 3.909023 4.613650 2.812729 0.000000 10 H 3.415888 5.368192 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368192 4.312684 2.484382 12 H 1.088337 2.812729 4.613650 4.997336 4.312684 13 H 2.808264 1.108318 3.598977 5.412529 5.897318 14 H 4.374696 3.282486 1.108853 3.080423 5.115877 15 S 3.928629 1.781846 1.781846 4.442116 5.932303 16 H 3.012934 1.108853 3.282486 5.226119 5.918860 17 H 4.499249 3.598977 1.108318 2.720883 4.888233 18 O 5.028068 2.649901 2.649901 5.440326 7.086920 19 O 4.483603 2.639320 2.639320 4.939478 6.353641 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888232 2.720883 0.000000 14 H 5.918859 5.226118 4.322342 0.000000 15 S 5.932303 4.442116 2.434326 2.433534 0.000000 16 H 5.115877 3.080422 1.748794 3.566562 2.433534 17 H 5.897319 5.412530 4.380789 1.748794 2.434326 18 O 7.086920 5.440326 3.294748 2.735613 1.446070 19 O 6.353642 4.939479 2.769733 3.525887 1.445431 16 17 18 19 16 H 0.000000 17 H 4.322342 0.000000 18 O 2.735613 3.294748 0.000000 19 O 3.525887 2.769733 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136643 0.6878828 0.6116833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466708990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995119274591E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089223 -0.000006192 0.000425246 2 6 0.000089222 0.000006383 0.000425243 3 6 0.000123876 -0.000025876 -0.000099019 4 6 0.000154647 0.000010144 -0.000671841 5 6 0.000154646 -0.000010416 -0.000671822 6 6 0.000123873 0.000025847 -0.000099019 7 6 0.000090026 -0.000060490 0.000791215 8 6 0.000090020 0.000060838 0.000791194 9 1 0.000009964 -0.000002254 -0.000008943 10 1 0.000005130 -0.000003597 -0.000096113 11 1 0.000005129 0.000003557 -0.000096111 12 1 0.000009963 0.000002251 -0.000008940 13 1 0.000015304 0.000044413 0.000093843 14 1 0.000015136 0.000044144 0.000106320 15 16 -0.000302188 0.000000011 0.000118721 16 1 0.000015141 -0.000044092 0.000106336 17 1 0.000015310 -0.000044374 0.000093866 18 8 0.000753480 -0.000000167 -0.000967681 19 8 -0.001457903 -0.000000128 -0.000232495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457903 RMS 0.000338019 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 49 Maximum DWI gradient std dev = 0.011917286 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87529 # 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 0.725936 -0.710537 -0.222166 2 6 0 0.725867 0.710512 -0.222470 3 6 0 1.926655 1.410311 -0.145340 4 6 0 3.132058 0.697781 -0.055480 5 6 0 3.132125 -0.697503 -0.055182 6 6 0 1.926791 -1.410188 -0.144737 7 6 0 -0.626667 -1.339024 -0.249349 8 6 0 -0.626796 1.338856 -0.249923 9 1 0 1.932727 2.498637 -0.143777 10 1 0 4.072687 1.242414 0.018762 11 1 0 4.072806 -1.242014 0.019292 12 1 0 1.932967 -2.498513 -0.142709 13 1 0 -0.705676 -2.185375 0.462024 14 1 0 -0.849682 1.792469 -1.236998 15 16 0 -1.731319 -0.000051 0.152198 16 1 0 -0.849510 -1.793081 -1.236229 17 1 0 -0.705886 2.185505 0.461087 18 8 0 -2.855491 -0.000300 -0.757501 19 8 0 -1.984037 0.000242 1.575404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820500 2.429849 1.403128 7 C 1.491733 2.455741 3.753547 4.279506 3.818084 8 C 2.455741 1.491733 2.556591 3.818084 4.279506 9 H 3.429474 2.158725 1.088344 2.165473 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908830 3.414926 2.165473 13 H 2.166281 3.302121 4.497446 4.827898 4.148491 14 H 3.126898 2.163852 3.007626 4.295181 4.842668 15 S 2.585158 2.585158 3.931721 4.917574 4.917574 16 H 2.163852 3.126899 4.377083 4.842669 4.295181 17 H 3.302122 2.166281 2.810508 4.148491 4.827898 18 O 3.690209 3.690209 5.023295 6.068846 6.068846 19 O 3.328725 3.328725 4.499196 5.414865 5.414865 6 7 8 9 10 6 C 0.000000 7 C 2.556591 0.000000 8 C 3.753547 2.677880 0.000000 9 H 3.908830 4.614031 2.812030 0.000000 10 H 3.415831 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812030 4.614031 4.997150 4.312656 13 H 2.810508 1.108424 3.596289 5.410003 5.897369 14 H 4.377082 3.291114 1.108945 3.071743 5.109717 15 S 3.931721 1.781669 1.781669 4.444803 5.937004 16 H 3.007625 1.108945 3.291114 5.230022 5.917538 17 H 4.497446 3.596290 1.108424 2.725104 4.890791 18 O 5.023295 2.649162 2.649162 5.435842 7.081425 19 O 4.499197 2.639282 2.639282 4.953644 6.375737 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890790 2.725104 0.000000 14 H 5.917537 5.230022 4.327892 0.000000 15 S 5.937004 4.444804 2.433841 2.433161 0.000000 16 H 5.109717 3.071742 1.748899 3.585549 2.433161 17 H 5.897370 5.410004 4.370880 1.748899 2.433841 18 O 7.081425 5.435842 3.299015 2.732619 1.446138 19 O 6.375738 4.953646 2.765998 3.522561 1.445469 16 17 18 19 16 H 0.000000 17 H 4.327893 0.000000 18 O 2.732619 3.299015 0.000000 19 O 3.522561 2.765998 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148096 0.6869560 0.6107848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934732624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996838291510E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084455 -0.000006593 0.000403464 2 6 0.000084456 0.000006777 0.000403459 3 6 0.000113594 -0.000025302 -0.000095348 4 6 0.000138069 0.000010046 -0.000639207 5 6 0.000138068 -0.000010306 -0.000639195 6 6 0.000113591 0.000025273 -0.000095343 7 6 0.000084803 -0.000056754 0.000757416 8 6 0.000084798 0.000057090 0.000757402 9 1 0.000009119 -0.000002208 -0.000008593 10 1 0.000003385 -0.000003570 -0.000091311 11 1 0.000003385 0.000003531 -0.000091312 12 1 0.000009118 0.000002205 -0.000008592 13 1 0.000014660 0.000044109 0.000088791 14 1 0.000014466 0.000041356 0.000103432 15 16 -0.000280084 0.000000010 0.000113329 16 1 0.000014470 -0.000041311 0.000103447 17 1 0.000014664 -0.000044071 0.000088809 18 8 0.000737394 -0.000000153 -0.000911787 19 8 -0.001382412 -0.000000128 -0.000238863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382412 RMS 0.000321885 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 49 Maximum DWI gradient std dev = 0.012634956 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11960 # 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 0.727020 -0.710467 -0.215849 2 6 0 0.726952 0.710444 -0.216153 3 6 0 1.928340 1.410215 -0.146853 4 6 0 3.134351 0.697796 -0.065492 5 6 0 3.134418 -0.697522 -0.065194 6 6 0 1.928476 -1.410092 -0.146250 7 6 0 -0.625195 -1.339795 -0.237429 8 6 0 -0.625324 1.339633 -0.238003 9 1 0 1.934365 2.498547 -0.145401 10 1 0 4.075491 1.242433 0.001906 11 1 0 4.075610 -1.242040 0.002436 12 1 0 1.934606 -2.498423 -0.144333 13 1 0 -0.703088 -2.180277 0.481151 14 1 0 -0.847676 1.801979 -1.221238 15 16 0 -1.732698 -0.000051 0.152786 16 1 0 -0.847503 -1.802584 -1.220465 17 1 0 -0.703298 2.180415 0.480217 18 8 0 -2.847311 -0.000302 -0.768699 19 8 0 -2.000404 0.000241 1.573289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556265 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.165954 3.299623 4.495601 4.827842 4.150121 14 H 3.130952 2.163584 3.002340 4.290863 4.841592 15 S 2.586657 2.586657 3.934695 4.921666 4.921666 16 H 2.163584 3.130952 4.379500 4.841593 4.290863 17 H 3.299624 2.165955 2.812818 4.150121 4.827842 18 O 3.685895 3.685895 5.018276 6.063178 6.063177 19 O 3.338407 3.338407 4.514636 5.434877 5.434877 6 7 8 9 10 6 C 0.000000 7 C 2.556265 0.000000 8 C 3.753838 2.679428 0.000000 9 H 3.908643 4.614400 2.811346 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811346 4.614400 4.996970 4.312630 13 H 2.812818 1.108528 3.593465 5.407413 5.897409 14 H 4.379499 3.299715 1.109033 3.063067 5.103601 15 S 3.934695 1.781500 1.781500 4.447387 5.941513 16 H 3.002340 1.109033 3.299715 5.233954 5.916264 17 H 4.495601 3.593465 1.108528 2.729445 4.893405 18 O 5.018276 2.648450 2.648451 5.431130 7.075550 19 O 4.514637 2.639241 2.639241 4.967679 6.397560 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893405 2.729446 0.000000 14 H 5.916264 5.233954 4.333289 0.000000 15 S 5.941514 4.447388 2.433373 2.432800 0.000000 16 H 5.103601 3.063067 1.749002 3.604563 2.432800 17 H 5.897409 5.407414 4.360692 1.749002 2.433373 18 O 7.075550 5.431130 3.303349 2.729753 1.446202 19 O 6.397561 4.967680 2.762327 3.519150 1.445509 16 17 18 19 16 H 0.000000 17 H 4.333289 0.000000 18 O 2.729752 3.303349 0.000000 19 O 3.519151 2.762327 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158950 0.6860671 0.6099229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423916057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998475023677E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079862 -0.000007067 0.000382302 2 6 0.000079862 0.000007240 0.000382294 3 6 0.000103755 -0.000024748 -0.000091625 4 6 0.000122539 0.000009879 -0.000607260 5 6 0.000122540 -0.000010126 -0.000607256 6 6 0.000103753 0.000024719 -0.000091634 7 6 0.000079696 -0.000053090 0.000723907 8 6 0.000079691 0.000053409 0.000723887 9 1 0.000008317 -0.000002164 -0.000008238 10 1 0.000001757 -0.000003543 -0.000086625 11 1 0.000001757 0.000003506 -0.000086628 12 1 0.000008317 0.000002162 -0.000008241 13 1 0.000014017 0.000043750 0.000083762 14 1 0.000013809 0.000038590 0.000100515 15 16 -0.000259139 0.000000009 0.000107991 16 1 0.000013812 -0.000038547 0.000100532 17 1 0.000014021 -0.000043712 0.000083780 18 8 0.000720198 -0.000000149 -0.000857343 19 8 -0.001308562 -0.000000116 -0.000244121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308562 RMS 0.000306093 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013416272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36391 # 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 0.728088 -0.710399 -0.209557 2 6 0 0.728020 0.710379 -0.209861 3 6 0 1.929952 1.410121 -0.148381 4 6 0 3.136509 0.697811 -0.075489 5 6 0 3.136576 -0.697541 -0.075191 6 6 0 1.930088 -1.409998 -0.147778 7 6 0 -0.623732 -1.340544 -0.225455 8 6 0 -0.623861 1.340387 -0.226030 9 1 0 1.935931 2.498460 -0.147038 10 1 0 4.078109 1.242451 -0.014910 11 1 0 4.078228 -1.242065 -0.014379 12 1 0 1.936172 -2.498336 -0.145970 13 1 0 -0.700496 -2.175038 0.500345 14 1 0 -0.845707 1.811498 -1.205307 15 16 0 -1.734017 -0.000051 0.153373 16 1 0 -0.845533 -1.812096 -1.204530 17 1 0 -0.700705 2.175185 0.499412 18 8 0 -2.838934 -0.000304 -0.779810 19 8 0 -2.016703 0.000240 1.571013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429719 1.395352 0.000000 6 C 1.392142 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456371 3.754118 4.279812 3.817846 8 C 2.456371 1.491560 2.555945 3.817846 4.279812 9 H 3.429223 2.158756 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165373 13 H 2.165636 3.297071 4.493714 4.827778 4.151789 14 H 3.135014 2.163329 2.997079 4.286587 4.840560 15 S 2.588102 2.588102 3.937551 4.925587 4.925587 16 H 2.163329 3.135014 4.381946 4.840560 4.286587 17 H 3.297071 2.165636 2.815194 4.151790 4.827779 18 O 3.681449 3.681449 5.013010 6.057173 6.057173 19 O 3.348031 3.348031 4.529919 5.454646 5.454646 6 7 8 9 10 6 C 0.000000 7 C 2.555945 0.000000 8 C 3.754118 2.680931 0.000000 9 H 3.908463 4.614756 2.810678 0.000000 10 H 3.415719 5.368752 4.707726 2.486753 0.000000 11 H 2.158820 4.707726 5.368752 4.312605 2.484516 12 H 1.088356 2.810678 4.614756 4.996796 4.312605 13 H 2.815194 1.108629 3.590502 5.404760 5.897438 14 H 4.381945 3.308285 1.109119 3.054401 5.097531 15 S 3.937551 1.781338 1.781338 4.449867 5.945833 16 H 2.997079 1.109119 3.308285 5.237912 5.915040 17 H 4.493714 3.590502 1.108629 2.733909 4.896078 18 O 5.013010 2.647767 2.647767 5.426192 7.069299 19 O 4.529920 2.639198 2.639198 4.981578 6.419109 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896078 2.733909 0.000000 14 H 5.915040 5.237911 4.338525 0.000000 15 S 5.945833 4.449868 2.432925 2.432449 0.000000 16 H 5.097531 3.054400 1.749103 3.623593 2.432449 17 H 5.897438 5.404760 4.350222 1.749103 2.432925 18 O 7.069299 5.426191 3.307745 2.727017 1.446261 19 O 6.419110 4.981579 2.758725 3.515656 1.445550 16 17 18 19 16 H 0.000000 17 H 4.338525 0.000000 18 O 2.727017 3.307745 0.000000 19 O 3.515656 2.758725 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169223 0.6852157 0.6090973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934248247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003108852 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075361 -0.000007425 0.000361703 2 6 0.000075359 0.000007587 0.000361704 3 6 0.000094526 -0.000024215 -0.000087844 4 6 0.000107931 0.000009805 -0.000576011 5 6 0.000107931 -0.000010041 -0.000575995 6 6 0.000094522 0.000024187 -0.000087844 7 6 0.000074725 -0.000049566 0.000690681 8 6 0.000074720 0.000049869 0.000690663 9 1 0.000007557 -0.000002122 -0.000007886 10 1 0.000000242 -0.000003516 -0.000082060 11 1 0.000000241 0.000003481 -0.000082057 12 1 0.000007557 0.000002120 -0.000007882 13 1 0.000013376 0.000043331 0.000078767 14 1 0.000013177 0.000035834 0.000097568 15 16 -0.000239415 0.000000012 0.000102736 16 1 0.000013182 -0.000035788 0.000097582 17 1 0.000013381 -0.000043298 0.000078788 18 8 0.000701952 -0.000000133 -0.000804348 19 8 -0.001236326 -0.000000122 -0.000248265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236326 RMS 0.000290636 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014259161 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60822 # 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 0.729138 -0.710333 -0.203288 2 6 0 0.729070 0.710316 -0.203592 3 6 0 1.931493 1.410030 -0.149922 4 6 0 3.138532 0.697825 -0.085473 5 6 0 3.138600 -0.697560 -0.085175 6 6 0 1.931628 -1.409909 -0.149319 7 6 0 -0.622277 -1.341270 -0.213432 8 6 0 -0.622406 1.341118 -0.214006 9 1 0 1.937425 2.498376 -0.148686 10 1 0 4.080542 1.242468 -0.031686 11 1 0 4.080661 -1.242089 -0.031155 12 1 0 1.937666 -2.498253 -0.147618 13 1 0 -0.697900 -2.169658 0.519597 14 1 0 -0.843776 1.821019 -1.189207 15 16 0 -1.735277 -0.000051 0.153958 16 1 0 -0.843601 -1.821610 -1.188427 17 1 0 -0.698109 2.169813 0.518668 18 8 0 -2.830359 -0.000306 -0.790830 19 8 0 -2.032930 0.000238 1.568574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817723 8 C 2.456673 1.491478 2.555632 3.817723 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908289 3.414800 2.165326 13 H 2.165325 3.294464 4.491785 4.827710 4.153499 14 H 3.139083 2.163087 2.991846 4.282356 4.839571 15 S 2.589492 2.589492 3.940288 4.929338 4.929338 16 H 2.163087 3.139083 4.384419 4.839571 4.282356 17 H 3.294465 2.165325 2.817639 4.153499 4.827710 18 O 3.676869 3.676869 5.007499 6.050833 6.050833 19 O 3.357593 3.357593 4.545040 5.474169 5.474169 6 7 8 9 10 6 C 0.000000 7 C 2.555632 0.000000 8 C 3.754388 2.682388 0.000000 9 H 3.908289 4.615100 2.810026 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810026 4.615100 4.996628 4.312580 13 H 2.817639 1.108727 3.587397 5.402044 5.897459 14 H 4.384419 3.316816 1.109201 3.045747 5.091511 15 S 3.940288 1.781183 1.781183 4.452243 5.949963 16 H 2.991846 1.109201 3.316816 5.241893 5.913865 17 H 4.491785 3.587397 1.108727 2.738496 4.898812 18 O 5.007499 2.647112 2.647112 5.421026 7.062672 19 O 4.545041 2.639154 2.639153 4.995338 6.440381 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898812 2.738496 0.000000 14 H 5.913865 5.241892 4.343592 0.000000 15 S 5.949963 4.452243 2.432496 2.432110 0.000000 16 H 5.091511 3.045747 1.749203 3.642629 2.432110 17 H 5.897459 5.402044 4.339470 1.749203 2.432496 18 O 7.062672 5.421026 3.312203 2.724416 1.446316 19 O 6.440381 4.995338 2.755196 3.512078 1.445593 16 17 18 19 16 H 0.000000 17 H 4.343592 0.000000 18 O 2.724415 3.312203 0.000000 19 O 3.512078 2.755196 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178928 0.6844020 0.6083082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465732064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150805874 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071020 -0.000007842 0.000341693 2 6 0.000071020 0.000007998 0.000341684 3 6 0.000085724 -0.000023704 -0.000084038 4 6 0.000094305 0.000009668 -0.000545417 5 6 0.000094304 -0.000009893 -0.000545410 6 6 0.000085722 0.000023677 -0.000084038 7 6 0.000069867 -0.000046128 0.000657746 8 6 0.000069863 0.000046418 0.000657733 9 1 0.000006841 -0.000002082 -0.000007528 10 1 -0.000001170 -0.000003492 -0.000077589 11 1 -0.000001169 0.000003458 -0.000077591 12 1 0.000006841 0.000002079 -0.000007528 13 1 0.000012738 0.000042857 0.000073809 14 1 0.000012583 0.000033097 0.000094594 15 16 -0.000220765 0.000000009 0.000097535 16 1 0.000012586 -0.000033056 0.000094607 17 1 0.000012743 -0.000042825 0.000073826 18 8 0.000682653 -0.000000124 -0.000752787 19 8 -0.001165705 -0.000000116 -0.000251300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165705 RMS 0.000275504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015176405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85254 # 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 0.730171 -0.710269 -0.197042 2 6 0 0.730103 0.710255 -0.197346 3 6 0 1.932960 1.409944 -0.151476 4 6 0 3.140422 0.697840 -0.095443 5 6 0 3.140489 -0.697578 -0.095144 6 6 0 1.933096 -1.409822 -0.150873 7 6 0 -0.620831 -1.341971 -0.201359 8 6 0 -0.620960 1.341825 -0.201933 9 1 0 1.938847 2.498295 -0.150346 10 1 0 4.082790 1.242484 -0.048422 11 1 0 4.082910 -1.242112 -0.047891 12 1 0 1.939087 -2.498172 -0.149277 13 1 0 -0.695304 -2.164136 0.538903 14 1 0 -0.841881 1.830538 -1.172940 15 16 0 -1.736478 -0.000050 0.154541 16 1 0 -0.841705 -1.831122 -1.172156 17 1 0 -0.695512 2.164300 0.537976 18 8 0 -2.821590 -0.000308 -0.801759 19 8 0 -2.049083 0.000237 1.565974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491400 2.456964 3.754647 4.280078 3.817598 8 C 2.456964 1.491400 2.555327 3.817598 4.280078 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165022 3.291803 4.489815 4.827638 4.155251 14 H 3.143156 2.162857 2.986642 4.278171 4.838625 15 S 2.590826 2.590826 3.942906 4.932919 4.932919 16 H 2.162857 3.143156 4.386919 4.838625 4.278171 17 H 3.291804 2.165022 2.820153 4.155251 4.827638 18 O 3.672156 3.672156 5.001741 6.044160 6.044160 19 O 3.367091 3.367090 4.559997 5.493443 5.493443 6 7 8 9 10 6 C 0.000000 7 C 2.555327 0.000000 8 C 3.754647 2.683797 0.000000 9 H 3.908121 4.615430 2.809394 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809394 4.615430 4.996467 4.312557 13 H 2.820153 1.108823 3.584150 5.399266 5.897473 14 H 4.386919 3.325305 1.109279 3.037112 5.085542 15 S 3.942906 1.781035 1.781035 4.454514 5.953904 16 H 2.986642 1.109279 3.325305 5.245895 5.912739 17 H 4.489815 3.584150 1.108823 2.743207 4.901610 18 O 5.001741 2.646484 2.646485 5.415635 7.055672 19 O 4.559998 2.639108 2.639108 5.008955 6.461372 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901610 2.743207 0.000000 14 H 5.912739 5.245894 4.348484 0.000000 15 S 5.953904 4.454514 2.432086 2.431782 0.000000 16 H 5.085542 3.037111 1.749301 3.661660 2.431782 17 H 5.897474 5.399266 4.328436 1.749301 2.432086 18 O 7.055672 5.415635 3.316718 2.721951 1.446367 19 O 6.461372 5.008956 2.751746 3.508417 1.445636 16 17 18 19 16 H 0.000000 17 H 4.348484 0.000000 18 O 2.721951 3.316718 0.000000 19 O 3.508417 2.751746 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188083 0.6836256 0.6075552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018362184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290745934 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066811 -0.000008227 0.000322216 2 6 0.000066810 0.000008372 0.000322210 3 6 0.000077429 -0.000023214 -0.000080194 4 6 0.000081581 0.000009552 -0.000515479 5 6 0.000081581 -0.000009764 -0.000515471 6 6 0.000077426 0.000023187 -0.000080200 7 6 0.000065136 -0.000042820 0.000625109 8 6 0.000065133 0.000043094 0.000625093 9 1 0.000006166 -0.000002043 -0.000007169 10 1 -0.000002476 -0.000003468 -0.000073224 11 1 -0.000002477 0.000003437 -0.000073225 12 1 0.000006166 0.000002040 -0.000007169 13 1 0.000012104 0.000042324 0.000068887 14 1 0.000012016 0.000030381 0.000091590 15 16 -0.000203215 0.000000010 0.000092409 16 1 0.000012019 -0.000030340 0.000091603 17 1 0.000012108 -0.000042294 0.000068906 18 8 0.000662356 -0.000000116 -0.000702643 19 8 -0.001096672 -0.000000110 -0.000253251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096672 RMS 0.000260686 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016175645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09685 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731185 -0.710208 -0.190817 2 6 0 0.731117 0.710197 -0.191121 3 6 0 1.934354 1.409860 -0.153042 4 6 0 3.142177 0.697853 -0.105397 5 6 0 3.142244 -0.697596 -0.105099 6 6 0 1.934490 -1.409739 -0.152439 7 6 0 -0.619394 -1.342648 -0.189239 8 6 0 -0.619523 1.342507 -0.189814 9 1 0 1.940195 2.498217 -0.152015 10 1 0 4.084856 1.242499 -0.065120 11 1 0 4.084975 -1.242134 -0.064589 12 1 0 1.940436 -2.498095 -0.150946 13 1 0 -0.692707 -2.158473 0.558255 14 1 0 -0.840022 1.840050 -1.156508 15 16 0 -1.737620 -0.000050 0.155123 16 1 0 -0.839845 -1.840626 -1.155720 17 1 0 -0.692914 2.158645 0.557331 18 8 0 -2.812626 -0.000309 -0.812593 19 8 0 -2.065159 0.000235 1.563212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457245 3.754895 4.280198 3.817473 8 C 2.457245 1.491324 2.555030 3.817473 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165235 13 H 2.164728 3.289088 4.487805 4.827563 4.157048 14 H 3.147231 2.162641 2.981471 4.274033 4.837722 15 S 2.592103 2.592103 3.945403 4.936331 4.936331 16 H 2.162641 3.147232 4.389442 4.837722 4.274033 17 H 3.289088 2.164728 2.822737 4.157048 4.827564 18 O 3.667309 3.667309 4.995739 6.037155 6.037155 19 O 3.376520 3.376520 4.574786 5.512466 5.512466 6 7 8 9 10 6 C 0.000000 7 C 2.555030 0.000000 8 C 3.754895 2.685155 0.000000 9 H 3.907961 4.615748 2.808782 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808782 4.615748 4.996313 4.312534 13 H 2.822738 1.108915 3.580757 5.396426 5.897483 14 H 4.389442 3.333744 1.109354 3.028497 5.079627 15 S 3.945403 1.780894 1.780894 4.456680 5.957656 16 H 2.981471 1.109354 3.333744 5.249915 5.911662 17 H 4.487805 3.580757 1.108915 2.748044 4.904473 18 O 4.995738 2.645885 2.645885 5.410019 7.048301 19 O 4.574787 2.639063 2.639063 5.022427 6.482081 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904473 2.748044 0.000000 14 H 5.911662 5.249915 4.353194 0.000000 15 S 5.957656 4.456680 2.431696 2.431467 0.000000 16 H 5.079627 3.028497 1.749396 3.680676 2.431467 17 H 5.897484 5.396426 4.317118 1.749396 2.431696 18 O 7.048301 5.410019 3.321288 2.719627 1.446413 19 O 6.482081 5.022428 2.748378 3.504676 1.445681 16 17 18 19 16 H 0.000000 17 H 4.353194 0.000000 18 O 2.719626 3.321288 0.000000 19 O 3.504676 2.748378 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196700 0.6828866 0.6068383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592125534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423076481 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062746 -0.000008601 0.000303261 2 6 0.000062746 0.000008738 0.000303255 3 6 0.000069606 -0.000022746 -0.000076325 4 6 0.000069744 0.000009433 -0.000486166 5 6 0.000069744 -0.000009634 -0.000486161 6 6 0.000069604 0.000022720 -0.000076331 7 6 0.000060524 -0.000039633 0.000592763 8 6 0.000060520 0.000039894 0.000592748 9 1 0.000005531 -0.000002006 -0.000006809 10 1 -0.000003684 -0.000003445 -0.000068958 11 1 -0.000003684 0.000003415 -0.000068959 12 1 0.000005530 0.000002003 -0.000006810 13 1 0.000011473 0.000041733 0.000064008 14 1 0.000011478 0.000027688 0.000088558 15 16 -0.000186729 0.000000010 0.000087358 16 1 0.000011480 -0.000027649 0.000088569 17 1 0.000011476 -0.000041705 0.000064026 18 8 0.000641100 -0.000000108 -0.000653883 19 8 -0.001029205 -0.000000107 -0.000254146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029205 RMS 0.000246172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017270211 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34116 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732180 -0.710149 -0.184613 2 6 0 0.732112 0.710140 -0.184917 3 6 0 1.935674 1.409780 -0.154618 4 6 0 3.143799 0.697867 -0.115338 5 6 0 3.143866 -0.697613 -0.115040 6 6 0 1.935810 -1.409660 -0.154015 7 6 0 -0.617967 -1.343298 -0.177074 8 6 0 -0.618096 1.343162 -0.177650 9 1 0 1.941470 2.498143 -0.153693 10 1 0 4.086739 1.242513 -0.081781 11 1 0 4.086858 -1.242155 -0.081249 12 1 0 1.941711 -2.498022 -0.152625 13 1 0 -0.690111 -2.152668 0.577649 14 1 0 -0.838197 1.849549 -1.139914 15 16 0 -1.738703 -0.000050 0.155703 16 1 0 -0.838019 -1.850118 -1.139122 17 1 0 -0.690318 2.152849 0.576726 18 8 0 -2.803470 -0.000311 -0.823330 19 8 0 -2.081155 0.000234 1.560286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437909 1.392472 0.000000 4 C 2.793423 2.412722 1.402829 0.000000 5 C 2.412722 2.793423 2.429486 1.395480 0.000000 6 C 1.392472 2.437909 2.819441 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817348 8 C 2.457515 1.491251 2.554743 3.817348 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398173 2.158787 1.089450 2.157361 11 H 3.398173 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.164443 3.286319 4.485755 4.827488 4.158891 14 H 3.151307 2.162438 2.976334 4.269944 4.836862 15 S 2.593322 2.593322 3.947780 4.939573 4.939573 16 H 2.162438 3.151307 4.391988 4.836862 4.269944 17 H 3.286319 2.164443 2.825394 4.158892 4.827488 18 O 3.662328 3.662328 4.989491 6.029819 6.029819 19 O 3.385878 3.385878 4.589404 5.531234 5.531234 6 7 8 9 10 6 C 0.000000 7 C 2.554743 0.000000 8 C 3.755133 2.686460 0.000000 9 H 3.907807 4.616051 2.808190 0.000000 10 H 3.415514 5.369334 4.706888 2.486756 0.000000 11 H 2.158787 4.706888 5.369334 4.312513 2.484668 12 H 1.088378 2.808190 4.616051 4.996165 4.312513 13 H 2.825394 1.109005 3.577218 5.393526 5.897490 14 H 4.391987 3.342130 1.109425 3.019910 5.073769 15 S 3.947780 1.780760 1.780760 4.458741 5.961219 16 H 2.976334 1.109425 3.342130 5.253951 5.910632 17 H 4.485755 3.577218 1.109005 2.753007 4.907404 18 O 4.989491 2.645313 2.645313 5.404178 7.040560 19 O 4.589405 2.639018 2.639018 5.035751 6.502503 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907404 2.753008 0.000000 14 H 5.910632 5.253950 4.357716 0.000000 15 S 5.961220 4.458741 2.431326 2.431163 0.000000 16 H 5.073769 3.019909 1.749490 3.699667 2.431163 17 H 5.897490 5.393526 4.305516 1.749490 2.431326 18 O 7.040560 5.404178 3.325908 2.717445 1.446456 19 O 6.502504 5.035751 2.745099 3.500856 1.445727 16 17 18 19 16 H 0.000000 17 H 4.357716 0.000000 18 O 2.717445 3.325908 0.000000 19 O 3.500856 2.745099 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204796 0.6821847 0.6061575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187013558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547939680 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058835 -0.000008987 0.000284803 2 6 0.000058834 0.000009115 0.000284796 3 6 0.000062227 -0.000022301 -0.000072432 4 6 0.000058775 0.000009295 -0.000457457 5 6 0.000058776 -0.000009485 -0.000457454 6 6 0.000062226 0.000022276 -0.000072442 7 6 0.000056026 -0.000036568 0.000560709 8 6 0.000056023 0.000036814 0.000560694 9 1 0.000004935 -0.000001970 -0.000006449 10 1 -0.000004797 -0.000003423 -0.000064789 11 1 -0.000004797 0.000003395 -0.000064792 12 1 0.000004935 0.000001967 -0.000006450 13 1 0.000010846 0.000041083 0.000059172 14 1 0.000010966 0.000025022 0.000085497 15 16 -0.000171272 0.000000009 0.000082382 16 1 0.000010968 -0.000024984 0.000085507 17 1 0.000010850 -0.000041057 0.000059190 18 8 0.000618920 -0.000000100 -0.000606477 19 8 -0.000963277 -0.000000101 -0.000254009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963277 RMS 0.000231950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018481509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58548 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733155 -0.710092 -0.178429 2 6 0 0.733087 0.710087 -0.178733 3 6 0 1.936920 1.409704 -0.156205 4 6 0 3.145288 0.697880 -0.125264 5 6 0 3.145355 -0.697630 -0.124966 6 6 0 1.937056 -1.409585 -0.155602 7 6 0 -0.616549 -1.343920 -0.164867 8 6 0 -0.616678 1.343790 -0.165442 9 1 0 1.942672 2.498072 -0.155380 10 1 0 4.088440 1.242527 -0.098404 11 1 0 4.088560 -1.242175 -0.097872 12 1 0 1.942912 -2.497951 -0.154311 13 1 0 -0.687517 -2.146721 0.597076 14 1 0 -0.836405 1.859030 -1.123160 15 16 0 -1.739727 -0.000050 0.156280 16 1 0 -0.836226 -1.859591 -1.122363 17 1 0 -0.687724 2.146911 0.596156 18 8 0 -2.794122 -0.000313 -0.833970 19 8 0 -2.097067 0.000233 1.557198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437844 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907661 3.414657 2.165152 13 H 2.164168 3.283496 4.483666 4.827413 4.160783 14 H 3.155380 2.162248 2.971233 4.265905 4.836043 15 S 2.594483 2.594483 3.950037 4.942645 4.942645 16 H 2.162248 3.155381 4.394553 4.836044 4.265905 17 H 3.283496 2.164168 2.828122 4.160783 4.827414 18 O 3.657213 3.657213 4.982999 6.022153 6.022153 19 O 3.395162 3.395162 4.603848 5.549745 5.549745 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687710 0.000000 9 H 3.907661 4.616341 2.807622 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807622 4.616341 4.996023 4.312492 13 H 2.828122 1.109091 3.573531 5.390565 5.897496 14 H 4.394553 3.350455 1.109493 3.011352 5.067968 15 S 3.950037 1.780632 1.780632 4.460696 5.964595 16 H 2.971233 1.109493 3.350455 5.258000 5.909650 17 H 4.483667 3.573531 1.109091 2.758098 4.910404 18 O 4.982999 2.644769 2.644769 5.398114 7.032452 19 O 4.603848 2.638975 2.638975 5.048922 6.522638 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910404 2.758098 0.000000 14 H 5.909650 5.258000 4.362043 0.000000 15 S 5.964595 4.460696 2.430976 2.430871 0.000000 16 H 5.067968 3.011352 1.749580 3.718621 2.430871 17 H 5.897496 5.390565 4.293632 1.749580 2.430976 18 O 7.032451 5.398114 3.330577 2.715409 1.446494 19 O 6.522639 5.048923 2.741911 3.496957 1.445774 16 17 18 19 16 H 0.000000 17 H 4.362043 0.000000 18 O 2.715408 3.330577 0.000000 19 O 3.496957 2.741911 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212383 0.6815200 0.6055126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803019401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665472163 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055044 -0.000009307 0.000266817 2 6 0.000055042 0.000009427 0.000266814 3 6 0.000055360 -0.000021879 -0.000068522 4 6 0.000048609 0.000009210 -0.000429341 5 6 0.000048609 -0.000009389 -0.000429332 6 6 0.000055357 0.000021855 -0.000068527 7 6 0.000051652 -0.000033649 0.000528938 8 6 0.000051649 0.000033881 0.000528926 9 1 0.000004380 -0.000001936 -0.000006090 10 1 -0.000005817 -0.000003402 -0.000060714 11 1 -0.000005817 0.000003375 -0.000060714 12 1 0.000004379 0.000001934 -0.000006089 13 1 0.000010223 0.000040374 0.000054383 14 1 0.000010477 0.000022382 0.000082404 15 16 -0.000156817 0.000000010 0.000077492 16 1 0.000010480 -0.000022346 0.000082413 17 1 0.000010227 -0.000040350 0.000054401 18 8 0.000595825 -0.000000089 -0.000560426 19 8 -0.000898863 -0.000000102 -0.000252834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898863 RMS 0.000218011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019808584 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82979 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734111 -0.710038 -0.172264 2 6 0 0.734043 0.710035 -0.172568 3 6 0 1.938091 1.409632 -0.157801 4 6 0 3.146643 0.697892 -0.135176 5 6 0 3.146710 -0.697647 -0.134877 6 6 0 1.938227 -1.409513 -0.157198 7 6 0 -0.615141 -1.344514 -0.152619 8 6 0 -0.615270 1.344390 -0.153194 9 1 0 1.943800 2.498005 -0.157074 10 1 0 4.089961 1.242539 -0.114991 11 1 0 4.090080 -1.242194 -0.114459 12 1 0 1.944040 -2.497885 -0.156005 13 1 0 -0.684928 -2.140634 0.616531 14 1 0 -0.834646 1.868487 -1.106248 15 16 0 -1.740693 -0.000050 0.156855 16 1 0 -0.834467 -1.869041 -1.105448 17 1 0 -0.685134 2.140832 0.615614 18 8 0 -2.784585 -0.000315 -0.844509 19 8 0 -2.112894 0.000231 1.553946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458021 3.755575 4.280507 3.817103 8 C 2.458021 1.491116 2.554199 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.163902 3.280620 4.481540 4.827341 4.162724 14 H 3.159450 2.162072 2.966172 4.261917 4.835267 15 S 2.595584 2.595584 3.952172 4.945549 4.945549 16 H 2.162072 3.159450 4.397137 4.835267 4.261917 17 H 3.280620 2.163902 2.830924 4.162724 4.827341 18 O 3.651964 3.651965 4.976263 6.014159 6.014159 19 O 3.404368 3.404368 4.618113 5.567997 5.567997 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688904 0.000000 9 H 3.907521 4.616617 2.807077 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807077 4.616617 4.995889 4.312473 13 H 2.830925 1.109174 3.569694 5.387545 5.897503 14 H 4.397136 3.358716 1.109556 3.002830 5.062228 15 S 3.952172 1.780512 1.780512 4.462546 5.967784 16 H 2.966172 1.109556 3.358716 5.262059 5.908715 17 H 4.481540 3.569694 1.109174 2.763315 4.913475 18 O 4.976263 2.644253 2.644253 5.391827 7.023978 19 O 4.618114 2.638933 2.638933 5.061939 6.542483 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913475 2.763316 0.000000 14 H 5.908715 5.262059 4.366169 0.000000 15 S 5.967784 4.462546 2.430646 2.430593 0.000000 16 H 5.062228 3.002830 1.749667 3.737529 2.430593 17 H 5.897503 5.387545 4.281465 1.749667 2.430646 18 O 7.023978 5.391826 3.335291 2.713520 1.446527 19 O 6.542483 5.061940 2.738820 3.492983 1.445821 16 17 18 19 16 H 0.000000 17 H 4.366169 0.000000 18 O 2.713520 3.335291 0.000000 19 O 3.492983 2.738820 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219475 0.6808922 0.6049035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440123845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775804783 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051401 -0.000009624 0.000249288 2 6 0.000051400 0.000009737 0.000249276 3 6 0.000048927 -0.000021476 -0.000064594 4 6 0.000039253 0.000009111 -0.000401771 5 6 0.000039254 -0.000009279 -0.000401775 6 6 0.000048925 0.000021453 -0.000064609 7 6 0.000047390 -0.000030865 0.000497453 8 6 0.000047387 0.000031083 0.000497439 9 1 0.000003860 -0.000001904 -0.000005730 10 1 -0.000006748 -0.000003382 -0.000056724 11 1 -0.000006747 0.000003357 -0.000056729 12 1 0.000003860 0.000001902 -0.000005734 13 1 0.000009606 0.000039606 0.000049645 14 1 0.000010014 0.000019774 0.000079280 15 16 -0.000143322 0.000000007 0.000072676 16 1 0.000010015 -0.000019741 0.000079289 17 1 0.000009609 -0.000039583 0.000049660 18 8 0.000571850 -0.000000086 -0.000515679 19 8 -0.000835933 -0.000000090 -0.000250659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835933 RMS 0.000204341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021281875 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07410 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735046 -0.709987 -0.166116 2 6 0 0.734978 0.709987 -0.166420 3 6 0 1.939188 1.409563 -0.159405 4 6 0 3.147865 0.697904 -0.145072 5 6 0 3.147932 -0.697663 -0.144774 6 6 0 1.939323 -1.409445 -0.158802 7 6 0 -0.613743 -1.345079 -0.140332 8 6 0 -0.613873 1.344960 -0.140908 9 1 0 1.944854 2.497941 -0.158775 10 1 0 4.091301 1.242550 -0.131542 11 1 0 4.091420 -1.242213 -0.131011 12 1 0 1.945094 -2.497821 -0.157707 13 1 0 -0.682344 -2.134405 0.636007 14 1 0 -0.832919 1.877916 -1.089182 15 16 0 -1.741599 -0.000050 0.157427 16 1 0 -0.832739 -1.878463 -1.088377 17 1 0 -0.682549 2.134612 0.635093 18 8 0 -2.774860 -0.000317 -0.854946 19 8 0 -2.128632 0.000230 1.550531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793616 2.413012 1.402699 0.000000 5 C 2.413012 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458256 3.755779 4.280595 3.816984 8 C 2.458256 1.491053 2.553945 3.816984 4.280595 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907390 3.414597 2.165077 13 H 2.163646 3.277690 4.479377 4.827272 4.164716 14 H 3.163512 2.161909 2.961151 4.257982 4.834531 15 S 2.596625 2.596625 3.954186 4.948283 4.948283 16 H 2.161909 3.163512 4.399736 4.834531 4.257982 17 H 3.277691 2.163646 2.833801 4.164716 4.827272 18 O 3.646582 3.646582 4.969284 6.005839 6.005839 19 O 3.413494 3.413494 4.632198 5.585986 5.585986 6 7 8 9 10 6 C 0.000000 7 C 2.553945 0.000000 8 C 3.755779 2.690039 0.000000 9 H 3.907390 4.616878 2.806558 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806558 4.616878 4.995762 4.312455 13 H 2.833801 1.109253 3.565707 5.384466 5.897511 14 H 4.399736 3.366906 1.109616 2.994347 5.056551 15 S 3.954186 1.780399 1.780399 4.464289 5.970785 16 H 2.961151 1.109616 3.366906 5.266127 5.907827 17 H 4.479378 3.565707 1.109253 2.768661 4.916619 18 O 4.969284 2.643763 2.643764 5.385317 7.015140 19 O 4.632199 2.638894 2.638894 5.074798 6.562034 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916619 2.768661 0.000000 14 H 5.907826 5.266126 4.370088 0.000000 15 S 5.970785 4.464289 2.430336 2.430327 0.000000 16 H 5.056551 2.994346 1.749751 3.756379 2.430327 17 H 5.897512 5.384467 4.269017 1.749750 2.430336 18 O 7.015140 5.385317 3.340045 2.711781 1.446557 19 O 6.562035 5.074799 2.735831 3.488934 1.445868 16 17 18 19 16 H 0.000000 17 H 4.370089 0.000000 18 O 2.711781 3.340045 0.000000 19 O 3.488934 2.735831 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226085 0.6803014 0.6043301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098314871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879062428 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047912 -0.000009947 0.000232165 2 6 0.000047910 0.000010049 0.000232170 3 6 0.000042915 -0.000021100 -0.000060661 4 6 0.000030686 0.000009001 -0.000374762 5 6 0.000030686 -0.000009158 -0.000374740 6 6 0.000042912 0.000021078 -0.000060659 7 6 0.000043239 -0.000028214 0.000466237 8 6 0.000043235 0.000028417 0.000466227 9 1 0.000003377 -0.000001874 -0.000005378 10 1 -0.000007593 -0.000003362 -0.000052826 11 1 -0.000007595 0.000003339 -0.000052821 12 1 0.000003377 0.000001872 -0.000005371 13 1 0.000008993 0.000038777 0.000044950 14 1 0.000009569 0.000017204 0.000076129 15 16 -0.000130775 0.000000010 0.000067938 16 1 0.000009573 -0.000017165 0.000076134 17 1 0.000008999 -0.000038760 0.000044972 18 8 0.000547028 -0.000000070 -0.000472209 19 8 -0.000774448 -0.000000099 -0.000247497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774448 RMS 0.000190930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022928623 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31842 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735961 -0.709938 -0.159985 2 6 0 0.735893 0.709941 -0.160289 3 6 0 1.940209 1.409499 -0.161017 4 6 0 3.148954 0.697915 -0.154955 5 6 0 3.149022 -0.697678 -0.154656 6 6 0 1.940344 -1.409381 -0.160413 7 6 0 -0.612356 -1.345614 -0.128008 8 6 0 -0.612486 1.345500 -0.128584 9 1 0 1.945834 2.497881 -0.160482 10 1 0 4.092461 1.242561 -0.148059 11 1 0 4.092581 -1.242230 -0.147527 12 1 0 1.946074 -2.497762 -0.159412 13 1 0 -0.679767 -2.128037 0.655498 14 1 0 -0.831223 1.887311 -1.071964 15 16 0 -1.742447 -0.000050 0.157996 16 1 0 -0.831041 -1.887850 -1.071156 17 1 0 -0.679972 2.128252 0.654587 18 8 0 -2.764948 -0.000318 -0.865279 19 8 0 -2.144279 0.000228 1.546953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818880 2.429293 1.402660 7 C 1.490994 2.458479 3.755971 4.280677 3.816869 8 C 2.458479 1.490994 2.553702 3.816869 4.280677 9 H 3.428396 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428396 3.907265 3.414570 2.165042 13 H 2.163400 3.274709 4.477178 4.827209 4.166761 14 H 3.167566 2.161759 2.956173 4.254102 4.833836 15 S 2.597606 2.597606 3.956077 4.950848 4.950848 16 H 2.161759 3.167566 4.402350 4.833836 4.254102 17 H 3.274709 2.163400 2.836752 4.166761 4.827209 18 O 3.641066 3.641066 4.962063 5.997193 5.997193 19 O 3.422536 3.422536 4.646100 5.603711 5.603711 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755971 2.691114 0.000000 9 H 3.907265 4.617125 2.806064 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806064 4.617125 4.995642 4.312437 13 H 2.836752 1.109329 3.561569 5.381330 5.897524 14 H 4.402350 3.375020 1.109672 2.985907 5.050937 15 S 3.956077 1.780293 1.780293 4.465927 5.973600 16 H 2.956174 1.109672 3.375020 5.270199 5.906983 17 H 4.477178 3.561568 1.109329 2.774134 4.919838 18 O 4.962063 2.643301 2.643301 5.378587 7.005941 19 O 4.646100 2.638858 2.638858 5.087497 6.581290 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919838 2.774134 0.000000 14 H 5.906983 5.270199 4.373795 0.000000 15 S 5.973600 4.465927 2.430046 2.430075 0.000000 16 H 5.050937 2.985907 1.749831 3.775161 2.430075 17 H 5.897524 5.381330 4.256289 1.749831 2.430046 18 O 7.005941 5.378587 3.344836 2.710195 1.446582 19 O 6.581290 5.087497 2.732947 3.484814 1.445916 16 17 18 19 16 H 0.000000 17 H 4.373795 0.000000 18 O 2.710195 3.344836 0.000000 19 O 3.484814 2.732947 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232226 0.6797473 0.6037924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777590286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975363791 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044527 -0.000010184 0.000215465 2 6 0.000044526 0.000010284 0.000215450 3 6 0.000037413 -0.000020746 -0.000056716 4 6 0.000022830 0.000008964 -0.000348229 5 6 0.000022830 -0.000009111 -0.000348244 6 6 0.000037413 0.000020726 -0.000056726 7 6 0.000039196 -0.000025714 0.000435289 8 6 0.000039194 0.000025908 0.000435279 9 1 0.000002930 -0.000001846 -0.000005014 10 1 -0.000008357 -0.000003345 -0.000048997 11 1 -0.000008356 0.000003322 -0.000049006 12 1 0.000002931 0.000001844 -0.000005022 13 1 0.000008389 0.000037893 0.000040317 14 1 0.000009149 0.000014658 0.000072944 15 16 -0.000119101 0.000000004 0.000063315 16 1 0.000009147 -0.000014635 0.000072951 17 1 0.000008391 -0.000037873 0.000040326 18 8 0.000521327 -0.000000068 -0.000430023 19 8 -0.000714380 -0.000000081 -0.000243360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714380 RMS 0.000177764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024779243 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56273 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736854 -0.709893 -0.153869 2 6 0 0.736786 0.709898 -0.154173 3 6 0 1.941154 1.409438 -0.162635 4 6 0 3.149911 0.697925 -0.164823 5 6 0 3.149979 -0.697692 -0.164525 6 6 0 1.941290 -1.409321 -0.162032 7 6 0 -0.610980 -1.346117 -0.115650 8 6 0 -0.611109 1.346009 -0.116226 9 1 0 1.946740 2.497824 -0.162193 10 1 0 4.093443 1.242570 -0.164543 11 1 0 4.093562 -1.242246 -0.164011 12 1 0 1.946980 -2.497706 -0.161125 13 1 0 -0.677198 -2.121530 0.674998 14 1 0 -0.829556 1.896667 -1.054598 15 16 0 -1.743235 -0.000050 0.158561 16 1 0 -0.829374 -1.897199 -1.053786 17 1 0 -0.677403 2.121753 0.674089 18 8 0 -2.754850 -0.000320 -0.875507 19 8 0 -2.159831 0.000227 1.543212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402622 7 C 1.490939 2.458689 3.756152 4.280751 3.816759 8 C 2.458689 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271675 4.474944 4.827152 4.168860 14 H 3.171610 2.161623 2.951241 4.250276 4.833180 15 S 2.598526 2.598526 3.957846 4.953245 4.953245 16 H 2.161623 3.171610 4.404977 4.833180 4.250276 17 H 3.271675 2.163165 2.839778 4.168860 4.827152 18 O 3.635417 3.635417 4.954600 5.988224 5.988224 19 O 3.431493 3.431493 4.659814 5.621169 5.621169 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692126 0.000000 9 H 3.907148 4.617356 2.805598 0.000000 10 H 3.415303 5.369849 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369849 4.312421 2.484817 12 H 1.088400 2.805598 4.617356 4.995530 4.312421 13 H 2.839778 1.109402 3.557278 5.378138 5.897543 14 H 4.404976 3.383053 1.109723 2.977515 5.045390 15 S 3.957846 1.780195 1.780195 4.467457 5.976229 16 H 2.951241 1.109723 3.383054 5.274274 5.906185 17 H 4.474945 3.557278 1.109402 2.779734 4.923132 18 O 4.954600 2.642865 2.642865 5.371638 6.996382 19 O 4.659815 2.638827 2.638827 5.100032 6.600248 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923132 2.779734 0.000000 14 H 5.906185 5.274274 4.377284 0.000000 15 S 5.976229 4.467457 2.429777 2.429836 0.000000 16 H 5.045390 2.977515 1.749907 3.793866 2.429836 17 H 5.897543 5.378138 4.243283 1.749907 2.429777 18 O 6.996382 5.371637 3.349662 2.708762 1.446604 19 O 6.600249 5.100032 2.730173 3.480623 1.445963 16 17 18 19 16 H 0.000000 17 H 4.377285 0.000000 18 O 2.708762 3.349661 0.000000 19 O 3.480623 2.730173 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237908 0.6792300 0.6032903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477914070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064821171 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041305 -0.000010441 0.000199113 2 6 0.000041303 0.000010526 0.000199132 3 6 0.000032304 -0.000020416 -0.000052776 4 6 0.000015726 0.000008903 -0.000322217 5 6 0.000015726 -0.000009039 -0.000322194 6 6 0.000032299 0.000020395 -0.000052779 7 6 0.000035247 -0.000023352 0.000404597 8 6 0.000035242 0.000023526 0.000404584 9 1 0.000002518 -0.000001819 -0.000004670 10 1 -0.000009040 -0.000003327 -0.000045259 11 1 -0.000009042 0.000003308 -0.000045253 12 1 0.000002517 0.000001818 -0.000004660 13 1 0.000007789 0.000036946 0.000035721 14 1 0.000008744 0.000012168 0.000069730 15 16 -0.000108357 0.000000013 0.000058790 16 1 0.000008748 -0.000012127 0.000069733 17 1 0.000007795 -0.000036933 0.000035746 18 8 0.000494847 -0.000000059 -0.000389016 19 8 -0.000655671 -0.000000090 -0.000238324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655671 RMS 0.000164834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026887656 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80704 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737726 -0.709850 -0.147768 2 6 0 0.737658 0.709857 -0.148072 3 6 0 1.942023 1.409381 -0.164259 4 6 0 3.150736 0.697935 -0.174677 5 6 0 3.150803 -0.697706 -0.174378 6 6 0 1.942159 -1.409264 -0.163655 7 6 0 -0.609614 -1.346589 -0.103260 8 6 0 -0.609744 1.346486 -0.103836 9 1 0 1.947571 2.497771 -0.163909 10 1 0 4.094246 1.242579 -0.180994 11 1 0 4.094366 -1.242262 -0.180462 12 1 0 1.947812 -2.497654 -0.162839 13 1 0 -0.674640 -2.114884 0.694499 14 1 0 -0.827919 1.905980 -1.037087 15 16 0 -1.743965 -0.000050 0.159124 16 1 0 -0.827735 -1.906503 -1.036271 17 1 0 -0.674843 2.115116 0.693594 18 8 0 -2.744569 -0.000322 -0.885627 19 8 0 -2.175287 0.000225 1.539308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458886 3.756321 4.280819 3.816654 8 C 2.458886 1.490887 2.553257 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164979 13 H 2.162941 3.268589 4.472677 4.827103 4.171014 14 H 3.175641 2.161501 2.946356 4.246506 4.832564 15 S 2.599383 2.599383 3.959493 4.955473 4.955473 16 H 2.161501 3.175640 4.407613 4.832564 4.246506 17 H 3.268589 2.162941 2.842880 4.171014 4.827103 18 O 3.629635 3.629635 4.946896 5.978933 5.978933 19 O 3.440360 3.440360 4.673340 5.638357 5.638357 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693075 0.000000 9 H 3.907039 4.617573 2.805161 0.000000 10 H 3.415267 5.369928 4.705770 2.486767 0.000000 11 H 2.158742 4.705770 5.369928 4.312406 2.484841 12 H 1.088404 2.805161 4.617573 4.995425 4.312406 13 H 2.842879 1.109471 3.552835 5.374890 5.897569 14 H 4.407613 3.391001 1.109770 2.969175 5.039911 15 S 3.959493 1.780103 1.780103 4.468882 5.978672 16 H 2.946357 1.109770 3.391001 5.278349 5.905430 17 H 4.472677 3.552835 1.109471 2.785461 4.926504 18 O 4.946897 2.642455 2.642455 5.364469 6.986466 19 O 4.673340 2.638800 2.638800 5.112401 6.618907 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926504 2.785461 0.000000 14 H 5.905431 5.278349 4.380551 0.000000 15 S 5.978672 4.468882 2.429529 2.429611 0.000000 16 H 5.039911 2.969175 1.749979 3.812482 2.429611 17 H 5.897569 5.374890 4.230001 1.749979 2.429528 18 O 6.986466 5.364469 3.354516 2.707485 1.446621 19 O 6.618907 5.112401 2.727514 3.476365 1.446011 16 17 18 19 16 H 0.000000 17 H 4.380551 0.000000 18 O 2.707485 3.354517 0.000000 19 O 3.476365 2.727514 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243143 0.6787492 0.6028236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199285223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147540306 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038219 -0.000010664 0.000183145 2 6 0.000038220 0.000010750 0.000183130 3 6 0.000027606 -0.000020105 -0.000048844 4 6 0.000009331 0.000008849 -0.000296622 5 6 0.000009332 -0.000008976 -0.000296637 6 6 0.000027607 0.000020088 -0.000048851 7 6 0.000031411 -0.000021143 0.000374154 8 6 0.000031410 0.000021309 0.000374145 9 1 0.000002139 -0.000001795 -0.000004305 10 1 -0.000009647 -0.000003312 -0.000041578 11 1 -0.000009646 0.000003293 -0.000041586 12 1 0.000002139 0.000001793 -0.000004313 13 1 0.000007195 0.000035943 0.000031196 14 1 0.000008362 0.000009694 0.000066478 15 16 -0.000098505 -0.000000001 0.000054311 16 1 0.000008361 -0.000009674 0.000066481 17 1 0.000007197 -0.000035928 0.000031203 18 8 0.000467570 -0.000000050 -0.000349185 19 8 -0.000598300 -0.000000072 -0.000232323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598300 RMS 0.000152128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029300783 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05136 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738577 -0.709809 -0.141680 2 6 0 0.738508 0.709820 -0.141984 3 6 0 1.942817 1.409328 -0.165887 4 6 0 3.151429 0.697944 -0.184517 5 6 0 3.151496 -0.697720 -0.184218 6 6 0 1.942952 -1.409212 -0.165284 7 6 0 -0.608260 -1.347028 -0.090839 8 6 0 -0.608390 1.346930 -0.091416 9 1 0 1.948328 2.497722 -0.165628 10 1 0 4.094871 1.242586 -0.197414 11 1 0 4.094991 -1.242277 -0.196882 12 1 0 1.948568 -2.497605 -0.164559 13 1 0 -0.672093 -2.108102 0.713997 14 1 0 -0.826309 1.915242 -1.019434 15 16 0 -1.744637 -0.000050 0.159683 16 1 0 -0.826125 -1.915758 -1.018614 17 1 0 -0.672296 2.108343 0.713094 18 8 0 -2.734107 -0.000323 -0.895637 19 8 0 -2.190643 0.000223 1.535241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265453 4.470376 4.827063 4.173224 14 H 3.179656 2.161392 2.941521 4.242794 4.831985 15 S 2.600178 2.600178 3.961017 4.957532 4.957532 16 H 2.161392 3.179656 4.410258 4.831986 4.242794 17 H 3.265453 2.162728 2.846057 4.173224 4.827063 18 O 3.623720 3.623721 4.938954 5.969321 5.969321 19 O 3.449136 3.449136 4.686673 5.655273 5.655273 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756477 2.693958 0.000000 9 H 3.906938 4.617774 2.804752 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804752 4.617774 4.995327 4.312392 13 H 2.846057 1.109535 3.548238 5.371588 5.897604 14 H 4.410258 3.398859 1.109814 2.960892 5.034501 15 S 3.961017 1.780018 1.780018 4.470199 5.980929 16 H 2.941521 1.109814 3.398859 5.282422 5.904719 17 H 4.470376 3.548238 1.109535 2.791315 4.929954 18 O 4.938954 2.642071 2.642071 5.357083 6.976194 19 O 4.686673 2.638780 2.638780 5.124601 6.637262 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929954 2.791315 0.000000 14 H 5.904719 5.282421 4.383590 0.000000 15 S 5.980929 4.470199 2.429300 2.429400 0.000000 16 H 5.034501 2.960891 1.750046 3.831000 2.429400 17 H 5.897604 5.371588 4.216445 1.750046 2.429300 18 O 6.976194 5.357083 3.359398 2.706364 1.446634 19 O 6.637263 5.124602 2.724972 3.472042 1.446058 16 17 18 19 16 H 0.000000 17 H 4.383590 0.000000 18 O 2.706365 3.359398 0.000000 19 O 3.472042 2.724972 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247941 0.6783051 0.6023924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941685185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223620211 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035310 -0.000010935 0.000167467 2 6 0.000035309 0.000011008 0.000167473 3 6 0.000023256 -0.000019821 -0.000044910 4 6 0.000003659 0.000008745 -0.000271498 5 6 0.000003661 -0.000008861 -0.000271472 6 6 0.000023252 0.000019803 -0.000044916 7 6 0.000027663 -0.000019078 0.000343946 8 6 0.000027661 0.000019225 0.000343938 9 1 0.000001795 -0.000001772 -0.000003958 10 1 -0.000010177 -0.000003296 -0.000037980 11 1 -0.000010179 0.000003279 -0.000037975 12 1 0.000001794 0.000001771 -0.000003952 13 1 0.000006607 0.000034877 0.000026708 14 1 0.000007993 0.000007282 0.000063194 15 16 -0.000089488 0.000000017 0.000049904 16 1 0.000007996 -0.000007246 0.000063196 17 1 0.000006612 -0.000034866 0.000026730 18 8 0.000439498 -0.000000048 -0.000310496 19 8 -0.000542221 -0.000000084 -0.000225399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542221 RMS 0.000139634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032095421 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29567 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739405 -0.709772 -0.135605 2 6 0 0.739337 0.709785 -0.135908 3 6 0 1.943533 1.409280 -0.167519 4 6 0 3.151989 0.697952 -0.194343 5 6 0 3.152056 -0.697732 -0.194044 6 6 0 1.943669 -1.409164 -0.166916 7 6 0 -0.606917 -1.347433 -0.078390 8 6 0 -0.607047 1.347341 -0.078967 9 1 0 1.949010 2.497677 -0.167350 10 1 0 4.095319 1.242593 -0.213804 11 1 0 4.095439 -1.242290 -0.213271 12 1 0 1.949251 -2.497560 -0.166280 13 1 0 -0.669559 -2.101185 0.733483 14 1 0 -0.824726 1.924451 -1.001643 15 16 0 -1.745249 -0.000050 0.160238 16 1 0 -0.824541 -1.924959 -1.000820 17 1 0 -0.669761 2.101434 0.732584 18 8 0 -2.723464 -0.000325 -0.905536 19 8 0 -2.205897 0.000221 1.531012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.162527 3.262267 4.468044 4.827034 4.175492 14 H 3.183656 2.161297 2.936737 4.239139 4.831445 15 S 2.600911 2.600911 3.962417 4.959423 4.959423 16 H 2.161297 3.183655 4.412910 4.831445 4.239139 17 H 3.262266 2.162527 2.849311 4.175492 4.827034 18 O 3.617675 3.617675 4.930772 5.959390 5.959390 19 O 3.457818 3.457818 4.699811 5.671915 5.671915 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694775 0.000000 9 H 3.906845 4.617959 2.804374 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804374 4.617959 4.995237 4.312379 13 H 2.849311 1.109596 3.543489 5.368234 5.897650 14 H 4.412910 3.406621 1.109852 2.952668 5.029162 15 S 3.962417 1.779940 1.779940 4.471410 5.983002 16 H 2.936737 1.109852 3.406620 5.286489 5.904050 17 H 4.468044 3.543489 1.109596 2.797294 4.933483 18 O 4.930772 2.641712 2.641712 5.349481 6.965568 19 O 4.699811 2.638766 2.638766 5.136630 6.655314 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933483 2.797294 0.000000 14 H 5.904050 5.286489 4.386398 0.000000 15 S 5.983002 4.471410 2.429092 2.429204 0.000000 16 H 5.029162 2.952668 1.750109 3.849410 2.429204 17 H 5.897649 5.368233 4.202619 1.750109 2.429092 18 O 6.965568 5.349481 3.364301 2.705402 1.446644 19 O 6.655313 5.136630 2.722553 3.467656 1.446105 16 17 18 19 16 H 0.000000 17 H 4.386398 0.000000 18 O 2.705402 3.364301 0.000000 19 O 3.467656 2.722553 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252312 0.6778973 0.6019966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705084921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293152986 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032525 -0.000011158 0.000152118 2 6 0.000032524 0.000011229 0.000152108 3 6 0.000019328 -0.000019557 -0.000040999 4 6 -0.000001350 0.000008671 -0.000246737 5 6 -0.000001350 -0.000008776 -0.000246754 6 6 0.000019329 0.000019542 -0.000041006 7 6 0.000024010 -0.000017161 0.000313954 8 6 0.000024009 0.000017300 0.000313947 9 1 0.000001481 -0.000001752 -0.000003597 10 1 -0.000010638 -0.000003283 -0.000034426 11 1 -0.000010637 0.000003266 -0.000034434 12 1 0.000001482 0.000001750 -0.000003603 13 1 0.000006026 0.000033756 0.000022289 14 1 0.000007644 0.000004893 0.000059874 15 16 -0.000081348 -0.000000005 0.000045636 16 1 0.000007642 -0.000004875 0.000059876 17 1 0.000006028 -0.000033745 0.000022296 18 8 0.000410660 -0.000000036 -0.000272902 19 8 -0.000487364 -0.000000060 -0.000217640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487364 RMS 0.000127345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035376964 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53998 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740211 -0.709738 -0.129540 2 6 0 0.740143 0.709754 -0.129844 3 6 0 1.944173 1.409235 -0.169154 4 6 0 3.152418 0.697960 -0.204154 5 6 0 3.152485 -0.697743 -0.203855 6 6 0 1.944309 -1.409120 -0.168551 7 6 0 -0.605586 -1.347805 -0.065916 8 6 0 -0.605716 1.347718 -0.066493 9 1 0 1.949618 2.497635 -0.169072 10 1 0 4.095590 1.242599 -0.230163 11 1 0 4.095710 -1.242303 -0.229632 12 1 0 1.949858 -2.497520 -0.168003 13 1 0 -0.667040 -2.094133 0.752954 14 1 0 -0.823170 1.933600 -0.983719 15 16 0 -1.745803 -0.000050 0.160789 16 1 0 -0.822984 -1.934101 -0.982891 17 1 0 -0.667242 2.094392 0.752057 18 8 0 -2.712642 -0.000327 -0.915323 19 8 0 -2.221047 0.000220 1.526620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756754 4.280988 3.816373 8 C 2.459394 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.162337 3.259030 4.465682 4.827018 4.177818 14 H 3.187635 2.161215 2.932007 4.235543 4.830941 15 S 2.601579 2.601579 3.963694 4.961146 4.961146 16 H 2.161215 3.187636 4.415566 4.830941 4.235543 17 H 3.259031 2.162337 2.852641 4.177818 4.827018 18 O 3.611498 3.611498 4.922353 5.949142 5.949142 19 O 3.466404 3.466404 4.712752 5.688281 5.688281 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695523 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.852641 1.109653 3.538587 5.364827 5.897707 14 H 4.415566 3.414282 1.109887 2.944510 5.023896 15 S 3.963694 1.779869 1.779869 4.472513 5.984889 16 H 2.932007 1.109887 3.414283 5.290549 5.903422 17 H 4.465682 3.538587 1.109653 2.803398 4.937092 18 O 4.922353 2.641377 2.641377 5.341664 6.954591 19 O 4.712752 2.638760 2.638760 5.148485 6.673058 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937092 2.803398 0.000000 14 H 5.903422 5.290548 4.388969 0.000000 15 S 5.984889 4.472513 2.428904 2.429023 0.000000 16 H 5.023896 2.944510 1.750168 3.867701 2.429023 17 H 5.897708 5.364827 4.188525 1.750168 2.428904 18 O 6.954591 5.341664 3.369222 2.704599 1.446649 19 O 6.673058 5.148485 2.720259 3.463210 1.446150 16 17 18 19 16 H 0.000000 17 H 4.388969 0.000000 18 O 2.704599 3.369222 0.000000 19 O 3.463210 2.720259 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256265 0.6775260 0.6016360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489507317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356223767 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029883 -0.000011376 0.000137026 2 6 0.000029882 0.000011436 0.000137021 3 6 0.000015781 -0.000019316 -0.000037086 4 6 -0.000005697 0.000008591 -0.000222386 5 6 -0.000005697 -0.000008688 -0.000222367 6 6 0.000015777 0.000019301 -0.000037096 7 6 0.000020456 -0.000015409 0.000284163 8 6 0.000020453 0.000015530 0.000284155 9 1 0.000001202 -0.000001732 -0.000003258 10 1 -0.000011025 -0.000003268 -0.000030946 11 1 -0.000011027 0.000003254 -0.000030942 12 1 0.000001201 0.000001731 -0.000003253 13 1 0.000005452 0.000032573 0.000017912 14 1 0.000007303 0.000002567 0.000056518 15 16 -0.000073941 0.000000015 0.000041450 16 1 0.000007305 -0.000002533 0.000056518 17 1 0.000005457 -0.000032565 0.000017933 18 8 0.000380973 -0.000000035 -0.000236460 19 8 -0.000433739 -0.000000075 -0.000208901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433739 RMS 0.000115247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039265587 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78430 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740995 -0.709707 -0.123485 2 6 0 0.740927 0.709725 -0.123788 3 6 0 1.944737 1.409195 -0.170791 4 6 0 3.152715 0.697966 -0.213952 5 6 0 3.152782 -0.697754 -0.213653 6 6 0 1.944872 -1.409081 -0.170187 7 6 0 -0.604267 -1.348141 -0.053418 8 6 0 -0.604397 1.348060 -0.053995 9 1 0 1.950151 2.497598 -0.170796 10 1 0 4.095685 1.242604 -0.246496 11 1 0 4.095804 -1.242315 -0.245964 12 1 0 1.950391 -2.497483 -0.169726 13 1 0 -0.664538 -2.086951 0.772400 14 1 0 -0.821639 1.942686 -0.965664 15 16 0 -1.746298 -0.000050 0.161336 16 1 0 -0.821452 -1.943178 -0.964833 17 1 0 -0.664739 2.087217 0.771507 18 8 0 -2.701643 -0.000328 -0.924995 19 8 0 -2.236089 0.000218 1.522066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459535 3.756874 4.281033 3.816294 8 C 2.459535 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.162159 3.255746 4.463290 4.827015 4.180204 14 H 3.191595 2.161147 2.927332 4.232007 4.830473 15 S 2.602185 2.602185 3.964848 4.962701 4.962701 16 H 2.161147 3.191595 4.418224 4.830473 4.232007 17 H 3.255746 2.162159 2.856047 4.180204 4.827015 18 O 3.605190 3.605190 4.913698 5.938578 5.938578 19 O 3.474890 3.474890 4.725493 5.704368 5.704368 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696202 0.000000 9 H 3.906682 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.856047 1.109706 3.533532 5.361371 5.897780 14 H 4.418224 3.421840 1.109917 2.936419 5.018704 15 S 3.964848 1.779805 1.779805 4.473510 5.986592 16 H 2.927332 1.109917 3.421840 5.294597 5.902834 17 H 4.463290 3.533532 1.109706 2.809626 4.940783 18 O 4.913698 2.641067 2.641067 5.333633 6.943264 19 O 4.725493 2.638762 2.638762 5.160164 6.690493 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940783 2.809625 0.000000 14 H 5.902834 5.294598 4.391301 0.000000 15 S 5.986592 4.473510 2.428737 2.428857 0.000000 16 H 5.018704 2.936420 1.750221 3.885864 2.428857 17 H 5.897780 5.361371 4.174168 1.750221 2.428737 18 O 6.943264 5.333633 3.374158 2.703956 1.446651 19 O 6.690493 5.160163 2.718096 3.458707 1.446195 16 17 18 19 16 H 0.000000 17 H 4.391301 0.000000 18 O 2.703955 3.374158 0.000000 19 O 3.458707 2.718096 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259809 0.6771910 0.6013108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294921145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412910459 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027374 -0.000011579 0.000122174 2 6 0.000027374 0.000011636 0.000122169 3 6 0.000012612 -0.000019100 -0.000033188 4 6 -0.000009402 0.000008523 -0.000198348 5 6 -0.000009401 -0.000008608 -0.000198363 6 6 0.000012612 0.000019087 -0.000033196 7 6 0.000016991 -0.000013809 0.000254558 8 6 0.000016990 0.000013922 0.000254554 9 1 0.000000953 -0.000001715 -0.000002901 10 1 -0.000011345 -0.000003258 -0.000027508 11 1 -0.000011344 0.000003245 -0.000027514 12 1 0.000000954 0.000001714 -0.000002906 13 1 0.000004887 0.000031334 0.000013603 14 1 0.000006980 0.000000268 0.000053124 15 16 -0.000067305 -0.000000005 0.000037333 16 1 0.000006978 -0.000000253 0.000053124 17 1 0.000004889 -0.000031326 0.000013609 18 8 0.000350488 -0.000000024 -0.000201077 19 8 -0.000381285 -0.000000051 -0.000199246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381285 RMS 0.000103335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043976634 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02861 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741756 -0.709679 -0.117438 2 6 0 0.741688 0.709700 -0.117742 3 6 0 1.945223 1.409159 -0.172428 4 6 0 3.152881 0.697972 -0.223735 5 6 0 3.152948 -0.697764 -0.223437 6 6 0 1.945359 -1.409045 -0.171825 7 6 0 -0.602960 -1.348443 -0.040899 8 6 0 -0.603090 1.348367 -0.041476 9 1 0 1.950609 2.497564 -0.172519 10 1 0 4.095603 1.242608 -0.262801 11 1 0 4.095723 -1.242326 -0.262269 12 1 0 1.950849 -2.497450 -0.171450 13 1 0 -0.662054 -2.079638 0.791819 14 1 0 -0.820132 1.951703 -0.947484 15 16 0 -1.746735 -0.000049 0.161879 16 1 0 -0.819944 -1.952187 -0.946648 17 1 0 -0.662254 2.079913 0.790928 18 8 0 -2.690470 -0.000330 -0.934551 19 8 0 -2.251021 0.000217 1.517350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161994 3.252414 4.460870 4.827027 4.182649 14 H 3.195532 2.161093 2.922713 4.228532 4.830040 15 S 2.602726 2.602726 3.965877 4.964088 4.964088 16 H 2.161093 3.195532 4.420884 4.830040 4.228532 17 H 3.252414 2.161994 2.859529 4.182649 4.827027 18 O 3.598753 3.598753 4.904808 5.927700 5.927700 19 O 3.483275 3.483275 4.738031 5.720175 5.720175 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696810 0.000000 9 H 3.906612 4.618420 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618420 4.995014 4.312348 13 H 2.859529 1.109755 3.528324 5.357866 5.897867 14 H 4.420883 3.429289 1.109942 2.928402 5.013587 15 S 3.965877 1.779748 1.779748 4.474399 5.988110 16 H 2.922713 1.109942 3.429289 5.298634 5.902285 17 H 4.460871 3.528325 1.109755 2.815975 4.944556 18 O 4.904808 2.640780 2.640780 5.325390 6.931589 19 O 4.738031 2.638774 2.638774 5.171663 6.707616 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944556 2.815975 0.000000 14 H 5.902285 5.298634 4.393389 0.000000 15 S 5.988110 4.474399 2.428589 2.428707 0.000000 16 H 5.013587 2.928402 1.750269 3.903890 2.428707 17 H 5.897867 5.357866 4.159550 1.750269 2.428589 18 O 6.931589 5.325390 3.379104 2.703472 1.446649 19 O 6.707617 5.171663 2.716065 3.454150 1.446239 16 17 18 19 16 H 0.000000 17 H 4.393389 0.000000 18 O 2.703472 3.379104 0.000000 19 O 3.454150 2.716065 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262951 0.6768922 0.6010207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121310710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463283715 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024999 -0.000011760 0.000107548 2 6 0.000024997 0.000011807 0.000107543 3 6 0.000009827 -0.000018903 -0.000029309 4 6 -0.000012478 0.000008453 -0.000174660 5 6 -0.000012477 -0.000008531 -0.000174638 6 6 0.000009823 0.000018892 -0.000029316 7 6 0.000013613 -0.000012367 0.000225124 8 6 0.000013610 0.000012463 0.000225117 9 1 0.000000735 -0.000001699 -0.000002560 10 1 -0.000011596 -0.000003247 -0.000024127 11 1 -0.000011598 0.000003236 -0.000024124 12 1 0.000000734 0.000001698 -0.000002557 13 1 0.000004330 0.000030032 0.000009334 14 1 0.000006665 -0.000001968 0.000049692 15 16 -0.000061444 0.000000014 0.000033300 16 1 0.000006666 0.000001997 0.000049692 17 1 0.000004334 -0.000030028 0.000009354 18 8 0.000319211 -0.000000023 -0.000166719 19 8 -0.000329950 -0.000000066 -0.000188692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329950 RMS 0.000091609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049802804 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27293 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742495 -0.709654 -0.111399 2 6 0 0.742426 0.709678 -0.111703 3 6 0 1.945632 1.409127 -0.174066 4 6 0 3.152915 0.697977 -0.233506 5 6 0 3.152982 -0.697773 -0.233207 6 6 0 1.945768 -1.409014 -0.173463 7 6 0 -0.601666 -1.348709 -0.028360 8 6 0 -0.601796 1.348638 -0.028938 9 1 0 1.950992 2.497534 -0.174242 10 1 0 4.095346 1.242611 -0.279081 11 1 0 4.095465 -1.242336 -0.278549 12 1 0 1.951233 -2.497421 -0.173172 13 1 0 -0.659590 -2.072197 0.811201 14 1 0 -0.818649 1.960647 -0.929181 15 16 0 -1.747113 -0.000049 0.162417 16 1 0 -0.818460 -1.961123 -0.928342 17 1 0 -0.659789 2.072481 0.810314 18 8 0 -2.679123 -0.000331 -0.943989 19 8 0 -2.265842 0.000215 1.512474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161841 3.249035 4.458424 4.827056 4.185156 14 H 3.199444 2.161053 2.918154 4.225117 4.829640 15 S 2.603202 2.603202 3.966783 4.965307 4.965307 16 H 2.161053 3.199444 4.423541 4.829640 4.225117 17 H 3.249035 2.161841 2.863086 4.185156 4.827056 18 O 3.592188 3.592188 4.895684 5.916510 5.916510 19 O 3.491556 3.491556 4.750364 5.735698 5.735698 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697347 0.000000 9 H 3.906551 4.618542 2.803177 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803177 4.618542 4.994955 4.312340 13 H 2.863086 1.109799 3.522966 5.354314 5.897972 14 H 4.423542 3.436625 1.109963 2.920461 5.008547 15 S 3.966783 1.779699 1.779699 4.475181 5.989445 16 H 2.918154 1.109963 3.436625 5.302655 5.901774 17 H 4.458424 3.522966 1.109799 2.822446 4.948411 18 O 4.895684 2.640516 2.640516 5.316936 6.919569 19 O 4.750364 2.638796 2.638796 5.182982 6.724427 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948411 2.822445 0.000000 14 H 5.901774 5.302655 4.395232 0.000000 15 S 5.989445 4.475181 2.428461 2.428572 0.000000 16 H 5.008547 2.920461 1.750311 3.921769 2.428572 17 H 5.897972 5.354314 4.144678 1.750311 2.428461 18 O 6.919569 5.316936 3.384057 2.703150 1.446644 19 O 6.724427 5.182981 2.714170 3.449542 1.446282 16 17 18 19 16 H 0.000000 17 H 4.395231 0.000000 18 O 2.703150 3.384057 0.000000 19 O 3.449542 2.714170 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265699 0.6766297 0.6007658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968693897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507406845 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022762 -0.000011940 0.000093125 2 6 0.000022762 0.000011984 0.000093119 3 6 0.000007395 -0.000018731 -0.000025444 4 6 -0.000014927 0.000008384 -0.000151224 5 6 -0.000014927 -0.000008448 -0.000151235 6 6 0.000007396 0.000018721 -0.000025458 7 6 0.000010327 -0.000011102 0.000195830 8 6 0.000010327 0.000011189 0.000195826 9 1 0.000000544 -0.000001687 -0.000002223 10 1 -0.000011786 -0.000003238 -0.000020777 11 1 -0.000011785 0.000003228 -0.000020781 12 1 0.000000546 0.000001685 -0.000002226 13 1 0.000003785 0.000028675 0.000005136 14 1 0.000006358 -0.000004171 0.000046221 15 16 -0.000056264 -0.000000007 0.000029255 16 1 0.000006357 0.000004184 0.000046219 17 1 0.000003787 -0.000028671 0.000005141 18 8 0.000287090 -0.000000013 -0.000133399 19 8 -0.000279746 -0.000000040 -0.000177105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287090 RMS 0.000080067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057197552 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51725 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743210 -0.709632 -0.105366 2 6 0 0.743142 0.709659 -0.105670 3 6 0 1.945965 1.409099 -0.175703 4 6 0 3.152818 0.697981 -0.243262 5 6 0 3.152885 -0.697781 -0.242964 6 6 0 1.946100 -1.408987 -0.175100 7 6 0 -0.600384 -1.348938 -0.015805 8 6 0 -0.600514 1.348873 -0.016383 9 1 0 1.951301 2.497508 -0.175962 10 1 0 4.094912 1.242613 -0.295336 11 1 0 4.095032 -1.242345 -0.294804 12 1 0 1.951541 -2.497395 -0.174894 13 1 0 -0.657146 -2.064631 0.830543 14 1 0 -0.817188 1.969512 -0.910762 15 16 0 -1.747433 -0.000049 0.162951 16 1 0 -0.816998 -1.969981 -0.909918 17 1 0 -0.657345 2.064923 0.829659 18 8 0 -2.667605 -0.000333 -0.953308 19 8 0 -2.280547 0.000213 1.507436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245610 4.455953 4.827102 4.187724 14 H 3.203330 2.161026 2.913655 4.221765 4.829274 15 S 2.603614 2.603614 3.967564 4.966358 4.966358 16 H 2.161026 3.203330 4.426197 4.829274 4.221765 17 H 3.245610 2.161700 2.866719 4.187724 4.827102 18 O 3.585495 3.585495 4.886327 5.905009 5.905009 19 O 3.499731 3.499731 4.762490 5.750937 5.750937 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697811 0.000000 9 H 3.906498 4.618646 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618646 4.994904 4.312332 13 H 2.866719 1.109840 3.517457 5.350716 5.898096 14 H 4.426196 3.443844 1.109980 2.912600 5.003585 15 S 3.967564 1.779656 1.779656 4.475855 5.990595 16 H 2.913655 1.109980 3.443844 5.306659 5.901300 17 H 4.455953 3.517457 1.109840 2.829035 4.952349 18 O 4.886327 2.640275 2.640275 5.308273 6.907206 19 O 4.762490 2.638829 2.638829 5.194116 6.740922 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952349 2.829035 0.000000 14 H 5.901300 5.306658 4.396825 0.000000 15 S 5.990595 4.475856 2.428354 2.428454 0.000000 16 H 5.003585 2.912600 1.750348 3.939493 2.428454 17 H 5.898096 5.350716 4.129554 1.750348 2.428354 18 O 6.907205 5.308273 3.389011 2.702988 1.446635 19 O 6.740922 5.194117 2.712415 3.444886 1.446323 16 17 18 19 16 H 0.000000 17 H 4.396825 0.000000 18 O 2.702988 3.389011 0.000000 19 O 3.444886 2.712415 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268057 0.6764033 0.6005460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837007629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545335603 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020641 -0.000012076 0.000078859 2 6 0.000020639 0.000012109 0.000078856 3 6 0.000005360 -0.000018582 -0.000021611 4 6 -0.000016786 0.000008340 -0.000128074 5 6 -0.000016784 -0.000008398 -0.000128058 6 6 0.000005355 0.000018573 -0.000021606 7 6 0.000007112 -0.000009987 0.000166675 8 6 0.000007110 0.000010059 0.000166670 9 1 0.000000386 -0.000001674 -0.000001886 10 1 -0.000011906 -0.000003229 -0.000017474 11 1 -0.000011908 0.000003221 -0.000017473 12 1 0.000000384 0.000001674 -0.000001886 13 1 0.000003247 0.000027259 0.000000974 14 1 0.000006063 -0.000006310 0.000042708 15 16 -0.000051867 0.000000014 0.000025370 16 1 0.000006063 0.000006337 0.000042705 17 1 0.000003250 -0.000027260 0.000000994 18 8 0.000254173 -0.000000014 -0.000101024 19 8 -0.000230534 -0.000000057 -0.000164719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254173 RMS 0.000068734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066948176 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76156 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 0.697514 -0.732906 -0.667163 2 6 0 0.697344 0.732539 -0.667429 3 6 0 1.846188 1.414314 -0.077759 4 6 0 2.895844 0.725443 0.426532 5 6 0 2.896031 -0.724914 0.426755 6 6 0 1.846544 -1.414208 -0.077315 7 6 0 -0.429178 -1.422257 -1.023324 8 6 0 -0.429480 1.421513 -1.023908 9 1 0 1.828031 2.504191 -0.078233 10 1 0 3.763368 1.231860 0.848546 11 1 0 3.763685 -1.230979 0.848923 12 1 0 1.828663 -2.504089 -0.077447 13 1 0 -0.543583 -2.476234 -0.797945 14 1 0 -1.142336 1.088703 -1.772801 15 16 0 -1.775419 -0.000070 0.359285 16 1 0 -1.142194 -1.089837 -1.772227 17 1 0 -0.544155 2.475536 -0.798883 18 8 0 -3.084155 0.000097 -0.202216 19 8 0 -1.377167 0.000453 1.724230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465446 0.000000 3 C 2.505475 1.460263 0.000000 4 C 2.855802 2.455647 1.353009 0.000000 5 C 2.455646 2.855806 2.435775 1.450356 0.000000 6 C 1.460262 2.505478 2.828523 2.435774 1.353010 7 C 1.368024 2.457410 3.757329 4.215504 3.694053 8 C 2.457418 1.368026 2.464531 3.694059 4.215518 9 H 3.479038 2.182740 1.090028 2.135172 3.438423 10 H 3.944255 3.456589 2.137034 1.089565 2.181546 11 H 3.456588 3.944259 3.396044 2.181547 1.089565 12 H 2.182739 3.479041 3.918443 3.438423 2.135173 13 H 2.143972 3.442842 4.622341 4.855897 4.049439 14 H 2.815269 2.175574 3.451153 4.612583 4.943243 15 S 2.775976 2.775863 3.912484 4.727747 4.727832 16 H 2.175567 2.815233 4.251167 4.943232 4.612586 17 H 3.442847 2.143978 2.712923 4.049453 4.855919 18 O 3.880011 3.879771 5.130670 6.056553 6.056721 19 O 3.249750 3.249550 3.954261 4.524185 4.524358 6 7 8 9 10 6 C 0.000000 7 C 2.464530 0.000000 8 C 3.757345 2.843771 0.000000 9 H 3.918443 4.626573 2.676349 0.000000 10 H 3.396043 5.303365 4.595871 2.494650 0.000000 11 H 2.137035 4.595868 5.303381 4.307885 2.462839 12 H 1.090028 2.676357 4.626592 5.008280 4.307885 13 H 2.712916 1.083860 3.905959 5.563018 5.916986 14 H 4.251193 2.715738 1.086170 3.701113 5.563981 15 S 3.912675 2.397205 2.397014 4.409943 5.695191 16 H 3.451160 1.086164 2.715663 4.960735 6.026879 17 H 4.622361 3.905943 1.083860 2.479400 4.776559 18 O 5.131048 3.121893 3.121362 5.515018 7.036328 19 O 3.954636 3.236022 3.235704 4.448692 5.358011 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 4.776546 2.479403 0.000000 14 H 6.026890 4.960767 3.744012 0.000000 15 S 5.695311 4.410245 2.997998 2.476290 0.000000 16 H 5.563992 3.701132 1.797125 2.178540 2.476270 17 H 5.917011 5.563039 4.951771 1.797121 2.997664 18 O 7.036573 5.515641 3.597446 2.724419 1.424104 19 O 5.358260 4.449283 3.631832 3.669966 1.421857 16 17 18 19 16 H 0.000000 17 H 3.743920 0.000000 18 O 2.724721 3.596582 0.000000 19 O 3.670035 3.631259 2.573907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898837 0.6992683 0.6531958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4189593970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= -0.014233 -0.000012 -0.026970 Rot= 0.999997 -0.000016 0.002401 -0.000001 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376862035313E-02 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159534 -0.000132207 -0.000145758 2 6 0.000167714 0.000131579 -0.000144868 3 6 -0.000014255 0.000134485 0.000076956 4 6 0.000061326 -0.000028438 0.000116394 5 6 0.000060526 0.000027305 0.000116424 6 6 -0.000012359 -0.000134777 0.000079806 7 6 0.001478318 -0.001537631 -0.002357407 8 6 0.001472931 0.001537783 -0.002355796 9 1 0.000014176 0.000010941 0.000024945 10 1 0.000000850 -0.000009146 0.000014199 11 1 0.000000718 0.000009399 0.000013565 12 1 0.000014381 -0.000010521 0.000024513 13 1 0.000259166 -0.000146302 -0.000377294 14 1 0.000086497 0.000107709 0.000234539 15 16 -0.003909673 0.000007336 0.004243829 16 1 0.000085118 -0.000108519 0.000233339 17 1 0.000261188 0.000148024 -0.000379600 18 8 -0.000435906 -0.000004653 -0.000403083 19 8 0.000249749 -0.000002365 0.000985299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243829 RMS 0.000988560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004248 at pt 26 Maximum DWI gradient std dev = 0.054938884 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696200 -0.735058 -0.668742 2 6 0 0.696040 0.734691 -0.669013 3 6 0 1.847191 1.414855 -0.076740 4 6 0 2.895666 0.726221 0.426985 5 6 0 2.895850 -0.725695 0.427206 6 6 0 1.847541 -1.414747 -0.076288 7 6 0 -0.417685 -1.430547 -1.036350 8 6 0 -0.417983 1.429804 -1.036935 9 1 0 1.828896 2.504826 -0.076825 10 1 0 3.763600 1.231511 0.849541 11 1 0 3.763921 -1.230633 0.849901 12 1 0 1.829524 -2.504724 -0.076041 13 1 0 -0.527106 -2.487017 -0.821055 14 1 0 -1.147709 1.088071 -1.764597 15 16 0 -1.783926 -0.000052 0.368549 16 1 0 -1.147571 -1.089223 -1.764038 17 1 0 -0.527636 2.486337 -0.822054 18 8 0 -3.086189 0.000073 -0.203923 19 8 0 -1.376184 0.000441 1.728706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469750 0.000000 3 C 2.509456 1.462380 0.000000 4 C 2.858952 2.457567 1.351759 0.000000 5 C 2.457570 2.858949 2.436309 1.451916 0.000000 6 C 1.462383 2.509455 2.829602 2.436308 1.351759 7 C 1.363665 2.462434 3.761227 4.215601 3.690303 8 C 2.462438 1.363670 2.460327 3.690306 4.215611 9 H 3.482846 2.183444 1.090125 2.134305 3.439289 10 H 3.947343 3.458722 2.136407 1.089578 2.182203 11 H 3.458726 3.947340 3.395751 2.182202 1.089578 12 H 2.183445 3.482845 3.919618 3.439288 2.134304 13 H 2.142204 3.449436 4.627731 4.857764 4.046856 14 H 2.815084 2.173614 3.453271 4.613334 4.944100 15 S 2.786975 2.786865 3.922404 4.735976 4.736064 16 H 2.173614 2.815075 4.252761 4.944106 4.613346 17 H 3.449444 2.142211 2.709866 4.046863 4.857783 18 O 3.881100 3.880880 5.133811 6.058706 6.058866 19 O 3.253228 3.253043 3.956052 4.524371 4.524539 6 7 8 9 10 6 C 0.000000 7 C 2.460329 0.000000 8 C 3.761238 2.860351 0.000000 9 H 3.919618 4.631952 2.669447 0.000000 10 H 3.395751 5.303422 4.591704 2.494508 0.000000 11 H 2.136407 4.591703 5.303432 4.307761 2.462144 12 H 1.090125 2.669456 4.631966 5.009550 4.307761 13 H 2.709869 1.083722 3.924283 5.569841 5.918488 14 H 4.252765 2.721528 1.085714 3.703505 5.565542 15 S 3.922601 2.426247 2.426041 4.418739 5.702907 16 H 3.453283 1.085709 2.721484 4.962180 6.027952 17 H 4.627752 3.924282 1.083724 2.471630 4.773210 18 O 5.134169 3.140147 3.139644 5.517971 7.038880 19 O 3.956408 3.257604 3.257299 4.450216 5.357783 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 4.773207 2.471652 0.000000 14 H 6.027944 4.962188 3.749223 0.000000 15 S 5.703038 4.419056 3.029810 2.477720 0.000000 16 H 5.565557 3.703521 1.796670 2.177294 2.477735 17 H 5.918510 5.569867 4.973354 1.796671 3.029510 18 O 7.039118 5.518567 3.621515 2.716090 1.422537 19 O 5.358034 4.450789 3.661920 3.665830 1.419957 16 17 18 19 16 H 0.000000 17 H 3.749170 0.000000 18 O 2.716389 3.620743 0.000000 19 O 3.665910 3.661432 2.580536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744935 0.6972375 0.6517137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1109028274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318156078328E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.10D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 -0.000052697 -0.000357839 -0.000336785 2 6 -0.000052396 0.000358039 -0.000337437 3 6 0.000142356 0.000160117 0.000194803 4 6 0.000024644 0.000083720 0.000164152 5 6 0.000024410 -0.000083947 0.000164044 6 6 0.000141589 -0.000160083 0.000195348 7 6 0.002754362 -0.002283940 -0.003673666 8 6 0.002755399 0.002283932 -0.003676015 9 1 0.000020956 0.000013894 0.000035722 10 1 0.000002422 -0.000010742 0.000024834 11 1 0.000002404 0.000010694 0.000024772 12 1 0.000020859 -0.000013885 0.000035811 13 1 0.000407983 -0.000217305 -0.000587225 14 1 0.000011537 0.000082283 0.000245171 15 16 -0.006248572 0.000004663 0.006826101 16 1 0.000011419 -0.000082051 0.000245030 17 1 0.000408064 0.000216812 -0.000587426 18 8 -0.000713214 -0.000003258 -0.000608540 19 8 0.000338475 -0.000001104 0.001651307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826101 RMS 0.001589236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030213692 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695234 -0.736876 -0.670241 2 6 0 0.695075 0.736510 -0.670515 3 6 0 1.848114 1.415302 -0.075856 4 6 0 2.895565 0.726848 0.427521 5 6 0 2.895749 -0.726322 0.427742 6 6 0 1.848461 -1.415194 -0.075402 7 6 0 -0.406533 -1.438455 -1.049554 8 6 0 -0.406827 1.437712 -1.050146 9 1 0 1.829700 2.505351 -0.075371 10 1 0 3.763737 1.231194 0.850727 11 1 0 3.764057 -1.230319 0.851085 12 1 0 1.830324 -2.505248 -0.074585 13 1 0 -0.509682 -2.497654 -0.845600 14 1 0 -1.151763 1.088361 -1.757927 15 16 0 -1.792504 -0.000047 0.377958 16 1 0 -1.151625 -1.089511 -1.757365 17 1 0 -0.510210 2.496969 -0.846605 18 8 0 -3.088210 0.000066 -0.205558 19 8 0 -1.375339 0.000440 1.733392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473386 0.000000 3 C 2.512826 1.464198 0.000000 4 C 2.861648 2.459254 1.350745 0.000000 5 C 2.459257 2.861644 2.436740 1.453170 0.000000 6 C 1.464200 2.512824 2.830496 2.436740 1.350744 7 C 1.360140 2.467323 3.765029 4.215938 3.687086 8 C 2.467326 1.360145 2.456522 3.687088 4.215947 9 H 3.486104 2.184117 1.090205 2.133552 3.439956 10 H 3.949982 3.460574 2.135899 1.089583 2.182702 11 H 3.460577 3.949978 3.395492 2.182701 1.089583 12 H 2.184118 3.486103 3.920590 3.439955 2.133551 13 H 2.140774 3.455707 4.632810 4.859419 4.044252 14 H 2.815306 2.171883 3.454781 4.613863 4.944955 15 S 2.798300 2.798189 3.932335 4.744347 4.744436 16 H 2.171883 2.815297 4.254408 4.944960 4.613874 17 H 3.455713 2.140780 2.706612 4.044259 4.859436 18 O 3.882456 3.882239 5.136829 6.060905 6.061062 19 O 3.257048 3.256867 3.958012 4.524775 4.524941 6 7 8 9 10 6 C 0.000000 7 C 2.456524 0.000000 8 C 3.765040 2.876167 0.000000 9 H 3.920590 4.637173 2.663098 0.000000 10 H 3.395492 5.303701 4.587981 2.494320 0.000000 11 H 2.135899 4.587981 5.303710 4.307585 2.461513 12 H 1.090205 2.663107 4.637186 5.010599 4.307585 13 H 2.706615 1.083578 3.942020 5.576381 5.919792 14 H 4.254412 2.727995 1.085324 3.705128 5.566652 15 S 3.932532 2.455143 2.454941 4.427515 5.710629 16 H 3.454791 1.085320 2.727954 4.963913 6.028979 17 H 4.632829 3.942017 1.083579 2.463747 4.769669 18 O 5.137181 3.158016 3.157526 5.520801 7.041349 19 O 3.958364 3.279297 3.279002 4.451795 5.357607 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.769667 2.463767 0.000000 14 H 6.028972 4.963920 3.755544 0.000000 15 S 5.710761 4.427833 3.062804 2.481368 0.000000 16 H 5.566665 3.705142 1.796183 2.177872 2.481383 17 H 5.919813 5.576404 4.994623 1.796183 3.062503 18 O 7.041584 5.521388 3.646515 2.709993 1.421037 19 O 5.357856 4.452361 3.693377 3.663723 1.418178 16 17 18 19 16 H 0.000000 17 H 3.755494 0.000000 18 O 2.710285 3.645757 0.000000 19 O 3.663799 3.692897 2.587172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592706 0.6951283 0.6502414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7988918464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238097500602E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081034 -0.000411664 -0.000429124 2 6 -0.000080799 0.000411731 -0.000429696 3 6 0.000209169 0.000147287 0.000220657 4 6 0.000028188 0.000103737 0.000216524 5 6 0.000027958 -0.000103973 0.000216548 6 6 0.000208617 -0.000147222 0.000221006 7 6 0.003401909 -0.002601735 -0.004498133 8 6 0.003402884 0.002601356 -0.004500691 9 1 0.000023058 0.000012959 0.000042996 10 1 0.000000812 -0.000010529 0.000036482 11 1 0.000000787 0.000010489 0.000036459 12 1 0.000022976 -0.000012942 0.000043054 13 1 0.000514653 -0.000253076 -0.000739223 14 1 0.000007640 0.000089885 0.000217919 15 16 -0.007669370 0.000003527 0.008437082 16 1 0.000007610 -0.000089809 0.000218040 17 1 0.000514711 0.000252968 -0.000739367 18 8 -0.000876999 -0.000002542 -0.000698117 19 8 0.000337231 -0.000000446 0.002127584 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437082 RMS 0.001946723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016383739 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694602 -0.738379 -0.671697 2 6 0 0.694444 0.738012 -0.671971 3 6 0 1.848980 1.415638 -0.075109 4 6 0 2.895543 0.727336 0.428152 5 6 0 2.895727 -0.726811 0.428373 6 6 0 1.849326 -1.415530 -0.074655 7 6 0 -0.395692 -1.445854 -1.062965 8 6 0 -0.395984 1.445109 -1.063564 9 1 0 1.830442 2.505749 -0.073901 10 1 0 3.763770 1.230925 0.852141 11 1 0 3.764089 -1.230050 0.852498 12 1 0 1.831064 -2.505645 -0.073113 13 1 0 -0.491482 -2.507923 -0.871439 14 1 0 -1.154410 1.089374 -1.752988 15 16 0 -1.801146 -0.000044 0.387513 16 1 0 -1.154273 -1.090524 -1.752421 17 1 0 -0.492009 2.507232 -0.872449 18 8 0 -3.090231 0.000061 -0.207076 19 8 0 -1.374687 0.000439 1.738326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476391 0.000000 3 C 2.515610 1.465733 0.000000 4 C 2.863936 2.460736 1.349935 0.000000 5 C 2.460739 2.863933 2.437060 1.454147 0.000000 6 C 1.465735 2.515608 2.831167 2.437060 1.349935 7 C 1.357333 2.471951 3.768626 4.216446 3.684366 8 C 2.471955 1.357337 2.453115 3.684368 4.216453 9 H 3.488819 2.184736 1.090269 2.132897 3.440429 10 H 3.952218 3.462173 2.135493 1.089580 2.183072 11 H 3.462175 3.952214 3.395255 2.183072 1.089580 12 H 2.184737 3.488817 3.921324 3.440429 2.132896 13 H 2.139621 3.461546 4.637481 4.860841 4.041665 14 H 2.815798 2.170326 3.455731 4.614170 4.945753 15 S 2.809951 2.809841 3.942283 4.752855 4.752944 16 H 2.170325 2.815790 4.256025 4.945759 4.614180 17 H 3.461552 2.139627 2.703250 4.041671 4.860857 18 O 3.884087 3.883873 5.139755 6.063163 6.063319 19 O 3.261291 3.261112 3.960223 4.525462 4.525628 6 7 8 9 10 6 C 0.000000 7 C 2.453117 0.000000 8 C 3.768636 2.890963 0.000000 9 H 3.921324 4.642099 2.657322 0.000000 10 H 3.395256 5.304139 4.584686 2.494090 0.000000 11 H 2.135493 4.584686 5.304147 4.307365 2.460975 12 H 1.090269 2.657330 4.642111 5.011393 4.307365 13 H 2.703252 1.083443 3.958850 5.582499 5.920884 14 H 4.256029 2.734806 1.084925 3.706048 5.567335 15 S 3.942480 2.483858 2.483661 4.436252 5.718343 16 H 3.455740 1.084921 2.734769 4.965796 6.029926 17 H 4.637498 3.958846 1.083444 2.455903 4.766007 18 O 5.140103 3.175493 3.175013 5.523516 7.043741 19 O 3.960572 3.301125 3.300837 4.453493 5.357532 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 4.766005 2.455921 0.000000 14 H 6.029919 4.965803 3.762599 0.000000 15 S 5.718476 4.436571 3.096714 2.487336 0.000000 16 H 5.567347 3.706060 1.795673 2.179898 2.487349 17 H 5.920903 5.582521 5.015155 1.795674 3.096414 18 O 7.043974 5.524097 3.672174 2.706261 1.419604 19 O 5.357780 4.454055 3.725964 3.663820 1.416533 16 17 18 19 16 H 0.000000 17 H 3.762551 0.000000 18 O 2.706547 3.671428 0.000000 19 O 3.663891 3.725491 2.593778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442597 0.6929326 0.6487858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4841405287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146290268185E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 -0.000048729 -0.000396864 -0.000486976 2 6 -0.000048583 0.000396917 -0.000487472 3 6 0.000242044 0.000113940 0.000211153 4 6 0.000040424 0.000096386 0.000263961 5 6 0.000040226 -0.000096593 0.000264035 6 6 0.000241629 -0.000113876 0.000211350 7 6 0.003696437 -0.002621828 -0.004946869 8 6 0.003697358 0.002621244 -0.004949490 9 1 0.000022728 0.000010063 0.000046144 10 1 -0.000001705 -0.000009278 0.000046636 11 1 -0.000001733 0.000009246 0.000046633 12 1 0.000022663 -0.000010048 0.000046180 13 1 0.000577204 -0.000255254 -0.000832026 14 1 0.000020972 0.000096756 0.000166459 15 16 -0.008400009 0.000002742 0.009317460 16 1 0.000020950 -0.000096706 0.000166597 17 1 0.000577256 0.000255110 -0.000832178 18 8 -0.000956930 -0.000001990 -0.000692406 19 8 0.000257800 0.000000033 0.002440808 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317460 RMS 0.002128737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011095697 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694274 -0.739615 -0.673170 2 6 0 0.694116 0.739248 -0.673446 3 6 0 1.849812 1.415866 -0.074480 4 6 0 2.895585 0.727717 0.428884 5 6 0 2.895769 -0.727192 0.429106 6 6 0 1.850157 -1.415758 -0.074024 7 6 0 -0.385101 -1.452668 -1.076584 8 6 0 -0.385390 1.451922 -1.077191 9 1 0 1.831127 2.506025 -0.072442 10 1 0 3.763704 1.230703 0.853782 11 1 0 3.764023 -1.229829 0.854140 12 1 0 1.831746 -2.505921 -0.071653 13 1 0 -0.472775 -2.517608 -0.898284 14 1 0 -1.155796 1.090826 -1.749720 15 16 0 -1.809827 -0.000041 0.397198 16 1 0 -1.155660 -1.091975 -1.749149 17 1 0 -0.473301 2.516912 -0.899300 18 8 0 -3.092248 0.000058 -0.208433 19 8 0 -1.374290 0.000440 1.743513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517896 1.467040 0.000000 4 C 2.865896 2.462059 1.349283 0.000000 5 C 2.462061 2.865893 2.437277 1.454909 0.000000 6 C 1.467042 2.517894 2.831624 2.437277 1.349283 7 C 1.355079 2.476233 3.771941 4.217039 3.682054 8 C 2.476236 1.355082 2.450073 3.682056 4.217045 9 H 3.491059 2.185292 1.090322 2.132318 3.440742 10 H 3.954130 3.463571 2.135167 1.089571 2.183350 11 H 3.463574 3.954126 3.395032 2.183349 1.089570 12 H 2.185292 3.491057 3.921830 3.440742 2.132318 13 H 2.138677 3.466886 4.641690 4.862033 4.039138 14 H 2.816422 2.168904 3.456264 4.614310 4.946478 15 S 2.821910 2.821801 3.952244 4.761464 4.761554 16 H 2.168904 2.816414 4.257540 4.946483 4.614318 17 H 3.466891 2.138682 2.699905 4.039144 4.862047 18 O 3.885981 3.885768 5.142608 6.065460 6.065615 19 O 3.266037 3.265859 3.962747 4.526480 4.526645 6 7 8 9 10 6 C 0.000000 7 C 2.450075 0.000000 8 C 3.771950 2.904591 0.000000 9 H 3.921830 4.646636 2.652093 0.000000 10 H 3.395032 5.304657 4.581766 2.493832 0.000000 11 H 2.135167 4.581766 5.304664 4.307117 2.460532 12 H 1.090321 2.652101 4.646647 5.011947 4.307117 13 H 2.699906 1.083316 3.974521 5.588101 5.921767 14 H 4.257543 2.741614 1.084533 3.706448 5.567699 15 S 3.952441 2.512370 2.512178 4.444938 5.726033 16 H 3.456272 1.084529 2.741580 4.967680 6.030773 17 H 4.641705 3.974516 1.083317 2.448305 4.762336 18 O 5.142954 3.192607 3.192135 5.526118 7.046054 19 O 3.963095 3.323095 3.322814 4.455373 5.357626 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762333 2.448320 0.000000 14 H 6.030766 4.967686 3.769915 0.000000 15 S 5.726166 4.445257 3.131154 2.495397 0.000000 16 H 5.567710 3.706458 1.795197 2.182801 2.495408 17 H 5.921784 5.588121 5.034520 1.795198 3.130857 18 O 7.046285 5.526695 3.698131 2.704660 1.418236 19 O 5.357873 4.455933 3.759306 3.665973 1.415011 16 17 18 19 16 H 0.000000 17 H 3.769871 0.000000 18 O 2.704943 3.697396 0.000000 19 O 3.666041 3.758839 2.600283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294964 0.6906530 0.6473533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1684042295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493898980096E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016887 -0.000349922 -0.000532777 2 6 0.000016988 0.000349958 -0.000533199 3 6 0.000255636 0.000074685 0.000185541 4 6 0.000053636 0.000078741 0.000305943 5 6 0.000053474 -0.000078908 0.000306029 6 6 0.000255331 -0.000074631 0.000185634 7 6 0.003761763 -0.002452269 -0.005134293 8 6 0.003762613 0.002451499 -0.005136792 9 1 0.000021214 0.000006570 0.000046211 10 1 -0.000004475 -0.000007584 0.000055052 11 1 -0.000004504 0.000007560 0.000055056 12 1 0.000021164 -0.000006557 0.000046229 13 1 0.000601931 -0.000234742 -0.000875522 14 1 0.000042392 0.000097668 0.000107338 15 16 -0.008639850 0.000002149 0.009674692 16 1 0.000042371 -0.000097639 0.000107465 17 1 0.000601988 0.000234575 -0.000875682 18 8 -0.000980084 -0.000001543 -0.000618298 19 8 0.000121524 0.000000392 0.002631372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674692 RMS 0.002189539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008586445 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694244 -0.740627 -0.674727 2 6 0 0.694086 0.740260 -0.675004 3 6 0 1.850628 1.415997 -0.073950 4 6 0 2.895677 0.728013 0.429727 5 6 0 2.895860 -0.727489 0.429949 6 6 0 1.850972 -1.415889 -0.073495 7 6 0 -0.374715 -1.458836 -1.090421 8 6 0 -0.375002 1.458088 -1.091034 9 1 0 1.831761 2.506194 -0.071013 10 1 0 3.763543 1.230528 0.855661 11 1 0 3.763861 -1.229655 0.856019 12 1 0 1.832379 -2.506090 -0.070223 13 1 0 -0.453837 -2.526530 -0.925861 14 1 0 -1.156023 1.092446 -1.748073 15 16 0 -1.818524 -0.000039 0.407002 16 1 0 -1.155887 -1.093596 -1.747498 17 1 0 -0.454361 2.525828 -0.926883 18 8 0 -3.094261 0.000055 -0.209586 19 8 0 -1.374213 0.000441 1.748961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480887 0.000000 3 C 2.519759 1.468154 0.000000 4 C 2.867583 2.463247 1.348755 0.000000 5 C 2.463249 2.867581 2.437408 1.455502 0.000000 6 C 1.468155 2.519758 2.831886 2.437408 1.348755 7 C 1.353254 2.480107 3.774921 4.217656 3.680089 8 C 2.480110 1.353257 2.447378 3.680090 4.217662 9 H 3.492888 2.185780 1.090364 2.131804 3.440927 10 H 3.955773 3.464804 2.134905 1.089556 2.183560 11 H 3.464806 3.955770 3.394817 2.183560 1.089556 12 H 2.185780 3.492887 3.922131 3.440927 2.131803 13 H 2.137898 3.471682 4.645410 4.863015 4.036736 14 H 2.817040 2.167582 3.456489 4.614314 4.947089 15 S 2.834186 2.834076 3.962215 4.770143 4.770233 16 H 2.167581 2.817032 4.258868 4.947094 4.614321 17 H 3.471687 2.137902 2.696701 4.036742 4.863028 18 O 3.888153 3.887942 5.145407 6.067784 6.067938 19 O 3.271385 3.271208 3.965653 4.527880 4.528045 6 7 8 9 10 6 C 0.000000 7 C 2.447380 0.000000 8 C 3.774929 2.916924 0.000000 9 H 3.922131 4.650720 2.647408 0.000000 10 H 3.394817 5.305195 4.579188 2.493558 0.000000 11 H 2.134905 4.579188 5.305201 4.306852 2.460184 12 H 1.090364 2.647415 4.650730 5.012284 4.306852 13 H 2.696701 1.083195 3.988819 5.593124 5.922466 14 H 4.258870 2.748088 1.084153 3.706489 5.567820 15 S 3.962412 2.540659 2.540473 4.453570 5.733678 16 H 3.456496 1.084149 2.748057 4.969420 6.031483 17 H 4.645425 3.988814 1.083196 2.441158 4.758779 18 O 5.145751 3.209387 3.208922 5.528619 7.048283 19 O 3.966000 3.345232 3.344956 4.457507 5.357950 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758776 2.441171 0.000000 14 H 6.031476 4.969425 3.777047 0.000000 15 S 5.733811 4.453888 3.165762 2.505350 0.000000 16 H 5.567830 3.706497 1.794788 2.186042 2.505359 17 H 5.922482 5.593143 5.052359 1.794789 3.165469 18 O 7.048513 5.529192 3.724047 2.705001 1.416929 19 O 5.358197 4.458066 3.793066 3.670058 1.413600 16 17 18 19 16 H 0.000000 17 H 3.777007 0.000000 18 O 2.705280 3.723321 0.000000 19 O 3.670124 3.792604 2.606621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149971 0.6882891 0.6459473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8527926716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480594721921E-03 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000099322 -0.000293329 -0.000579023 2 6 0.000099394 0.000293318 -0.000579384 3 6 0.000259446 0.000038556 0.000154342 4 6 0.000063322 0.000059748 0.000342535 5 6 0.000063192 -0.000059870 0.000342612 6 6 0.000259225 -0.000038510 0.000154356 7 6 0.003681299 -0.002169723 -0.005138344 8 6 0.003682091 0.002168817 -0.005140611 9 1 0.000019238 0.000003311 0.000044196 10 1 -0.000007233 -0.000005835 0.000061895 11 1 -0.000007256 0.000005818 0.000061904 12 1 0.000019201 -0.000003299 0.000044202 13 1 0.000596283 -0.000200537 -0.000879498 14 1 0.000065126 0.000090690 0.000048624 15 16 -0.008534562 0.000001680 0.009660539 16 1 0.000065111 -0.000090689 0.000048738 17 1 0.000596348 0.000200362 -0.000879653 18 8 -0.000966408 -0.000001171 -0.000497902 19 8 -0.000053139 0.000000662 0.002730471 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660539 RMS 0.002167679 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= -0.0001840856 Current lowest Hessian eigenvalue = 0.0000547190 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46560 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694524 -0.741451 -0.676437 2 6 0 0.694366 0.741084 -0.676715 3 6 0 1.851444 1.416048 -0.073509 4 6 0 2.895804 0.728244 0.430695 5 6 0 2.895986 -0.727720 0.430917 6 6 0 1.851788 -1.415940 -0.073053 7 6 0 -0.364502 -1.464304 -1.104484 8 6 0 -0.364787 1.463553 -1.105102 9 1 0 1.832354 2.506273 -0.069626 10 1 0 3.763283 1.230396 0.857797 11 1 0 3.763600 -1.229524 0.858155 12 1 0 1.832971 -2.506168 -0.068836 13 1 0 -0.434942 -2.534545 -0.953901 14 1 0 -1.155170 1.093985 -1.748001 15 16 0 -1.827212 -0.000038 0.416914 16 1 0 -1.155035 -1.095136 -1.747423 17 1 0 -0.435465 2.533837 -0.954928 18 8 0 -3.096274 0.000053 -0.210487 19 8 0 -1.374522 0.000442 1.754687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521268 1.469103 0.000000 4 C 2.869038 2.464315 1.348326 0.000000 5 C 2.464317 2.869036 2.437469 1.455964 0.000000 6 C 1.469104 2.521266 2.831987 2.437469 1.348326 7 C 1.351768 2.483531 3.777533 4.218250 3.678423 8 C 2.483534 1.351770 2.445020 3.678424 4.218255 9 H 3.494366 2.186199 1.090399 2.131346 3.441013 10 H 3.957188 3.465891 2.134695 1.089538 2.183724 11 H 3.465893 3.957185 3.394611 2.183723 1.089538 12 H 2.186199 3.494365 3.922262 3.441013 2.131345 13 H 2.137256 3.475905 4.648638 4.863822 4.034529 14 H 2.817524 2.166328 3.456498 4.614203 4.947541 15 S 2.846799 2.846691 3.972195 4.778856 4.778946 16 H 2.166327 2.817517 4.259924 4.947545 4.614210 17 H 3.475909 2.137261 2.693753 4.034534 4.863835 18 O 3.890641 3.890431 5.148177 6.070122 6.070275 19 O 3.277457 3.277281 3.969018 4.529717 4.529882 6 7 8 9 10 6 C 0.000000 7 C 2.445022 0.000000 8 C 3.777540 2.927857 0.000000 9 H 3.922262 4.654308 2.643275 0.000000 10 H 3.394611 5.305710 4.576931 2.493283 0.000000 11 H 2.134695 4.576931 5.305716 4.306584 2.459920 12 H 1.090399 2.643281 4.654318 5.012441 4.306584 13 H 2.693753 1.083076 4.001571 5.597537 5.923016 14 H 4.259926 2.753926 1.083792 3.706319 5.567761 15 S 3.972391 2.568705 2.568525 4.462145 5.741253 16 H 3.456503 1.083789 2.753898 4.970879 6.032008 17 H 4.648652 4.001566 1.083076 2.434650 4.755461 18 O 5.148519 3.225856 3.225398 5.531035 7.050425 19 O 3.969364 3.367563 3.367292 4.459973 5.358567 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755458 2.434661 0.000000 14 H 6.032001 4.970883 3.783590 0.000000 15 S 5.741386 4.462464 3.200200 2.517019 0.000000 16 H 5.567770 3.706325 1.794466 2.189121 2.517026 17 H 5.923031 5.597554 5.068382 1.794468 3.199912 18 O 7.050654 5.531606 3.749605 2.707124 1.415680 19 O 5.358814 4.460532 3.826934 3.675973 1.412291 16 17 18 19 16 H 0.000000 17 H 3.783553 0.000000 18 O 2.707401 3.748888 0.000000 19 O 3.676036 3.826478 2.612726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007661 0.6858395 0.6445695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5379605959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143005323088E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190043 -0.000238164 -0.000630850 2 6 0.000190099 0.000238114 -0.000631155 3 6 0.000258794 0.000010410 0.000122085 4 6 0.000067432 0.000043077 0.000374287 5 6 0.000067341 -0.000043154 0.000374347 6 6 0.000258645 -0.000010381 0.000122056 7 6 0.003508620 -0.001828982 -0.005013907 8 6 0.003509345 0.001827973 -0.005015878 9 1 0.000017198 0.000000723 0.000040899 10 1 -0.000009937 -0.000004273 0.000067555 11 1 -0.000009955 0.000004264 0.000067563 12 1 0.000017173 -0.000000714 0.000040897 13 1 0.000567724 -0.000159935 -0.000853354 14 1 0.000085845 0.000076613 -0.000005340 15 16 -0.008191043 0.000001277 0.009386078 16 1 0.000085828 -0.000076627 -0.000005249 17 1 0.000567796 0.000159750 -0.000853500 18 8 -0.000930519 -0.000000847 -0.000349119 19 8 -0.000250429 0.000000876 0.002762586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386078 RMS 0.002090564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532061 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695141 -0.742118 -0.678373 2 6 0 0.694983 0.741751 -0.678652 3 6 0 1.852278 1.416038 -0.073149 4 6 0 2.895951 0.728425 0.431802 5 6 0 2.896133 -0.727901 0.432024 6 6 0 1.852622 -1.415929 -0.072694 7 6 0 -0.354447 -1.469026 -1.118772 8 6 0 -0.354730 1.468273 -1.119396 9 1 0 1.832916 2.506282 -0.068291 10 1 0 3.762913 1.230300 0.860222 11 1 0 3.763229 -1.229428 0.860580 12 1 0 1.833532 -2.506176 -0.067501 13 1 0 -0.416356 -2.541543 -0.982144 14 1 0 -1.153298 1.095217 -1.749470 15 16 0 -1.835866 -0.000037 0.426920 16 1 0 -1.153163 -1.096369 -1.748889 17 1 0 -0.416877 2.540828 -0.983177 18 8 0 -3.098295 0.000051 -0.211092 19 8 0 -1.375291 0.000444 1.760712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522479 1.469907 0.000000 4 C 2.870287 2.465267 1.347976 0.000000 5 C 2.465269 2.870285 2.437479 1.456325 0.000000 6 C 1.469908 2.522478 2.831967 2.437479 1.347976 7 C 1.350548 2.486472 3.779756 4.218786 3.677024 8 C 2.486475 1.350551 2.442999 3.677025 4.218790 9 H 3.495545 2.186550 1.090427 2.130942 3.441029 10 H 3.958400 3.466844 2.134527 1.089516 2.183853 11 H 3.466845 3.958398 3.394418 2.183852 1.089516 12 H 2.186550 3.495544 3.922263 3.441029 2.130941 13 H 2.136734 3.479540 4.651388 4.864494 4.032586 14 H 2.817760 2.165117 3.456365 4.613989 4.947784 15 S 2.859782 2.859674 3.982178 4.787564 4.787654 16 H 2.165116 2.817754 4.260630 4.947788 4.613995 17 H 3.479544 2.136738 2.691165 4.032592 4.864506 18 O 3.893497 3.893288 5.150943 6.072464 6.072617 19 O 3.284392 3.284216 3.972928 4.532049 4.532214 6 7 8 9 10 6 C 0.000000 7 C 2.443000 0.000000 8 C 3.779763 2.937299 0.000000 9 H 3.922263 4.657375 2.639712 0.000000 10 H 3.394418 5.306169 4.574986 2.493021 0.000000 11 H 2.134527 4.574986 5.306174 4.306326 2.459728 12 H 1.090427 2.639717 4.657383 5.012459 4.306325 13 H 2.691164 1.082955 4.012637 5.601329 5.923462 14 H 4.260631 2.758856 1.083455 3.706068 5.567572 15 S 3.982374 2.596477 2.596303 4.470663 5.748722 16 H 3.456369 1.083452 2.758831 4.971938 6.032301 17 H 4.651401 4.012632 1.082956 2.428945 4.752498 18 O 5.151284 3.242032 3.241579 5.533391 7.052474 19 O 3.973275 3.390117 3.389851 4.462854 5.359531 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752495 2.428954 0.000000 14 H 6.032294 4.971942 3.789181 0.000000 15 S 5.748855 4.470981 3.234150 2.530247 0.000000 16 H 5.567580 3.706072 1.794243 2.191586 2.530252 17 H 5.923475 5.601344 5.082371 1.794244 3.233867 18 O 7.052702 5.533960 3.774522 2.710905 1.414491 19 O 5.359778 4.463414 3.860637 3.683638 1.411075 16 17 18 19 16 H 0.000000 17 H 3.789147 0.000000 18 O 2.711180 3.773813 0.000000 19 O 3.683700 3.860186 2.618541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868001 0.6833027 0.6432207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2242332592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233469884444E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 0.000283499 -0.000189283 -0.000688823 2 6 0.000283544 0.000189181 -0.000689077 3 6 0.000256710 -0.000007977 0.000090047 4 6 0.000065249 0.000029910 0.000401924 5 6 0.000065189 -0.000029943 0.000401965 6 6 0.000256623 0.000007990 0.000089992 7 6 0.003279638 -0.001469450 -0.004800341 8 6 0.003280300 0.001468378 -0.004801995 9 1 0.000015362 -0.000001039 0.000036822 10 1 -0.000012661 -0.000003034 0.000072413 11 1 -0.000012673 0.000003031 0.000072420 12 1 0.000015348 0.000001047 0.000036814 13 1 0.000523247 -0.000118451 -0.000805559 14 1 0.000102912 0.000057367 -0.000052328 15 16 -0.007688502 0.000000928 0.008933354 16 1 0.000102897 -0.000057397 -0.000052261 17 1 0.000523324 0.000118266 -0.000805689 18 8 -0.000882865 -0.000000566 -0.000186189 19 8 -0.000457140 0.000001044 0.002746511 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933354 RMS 0.001977961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030641 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95415 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696128 -0.742654 -0.680611 2 6 0 0.695971 0.742286 -0.680891 3 6 0 1.853146 1.415988 -0.072874 4 6 0 2.896100 0.728566 0.433068 5 6 0 2.896282 -0.728043 0.433290 6 6 0 1.853489 -1.415879 -0.072420 7 6 0 -0.344545 -1.472969 -1.133275 8 6 0 -0.344826 1.472212 -1.133903 9 1 0 1.833460 2.506243 -0.067022 10 1 0 3.762414 1.230233 0.862982 11 1 0 3.762730 -1.229361 0.863340 12 1 0 1.834076 -2.506137 -0.066233 13 1 0 -0.398327 -2.547453 -1.010339 14 1 0 -1.150457 1.095947 -1.752443 15 16 0 -1.844451 -0.000036 0.436998 16 1 0 -1.150323 -1.097102 -1.751861 17 1 0 -0.398845 2.546731 -1.011376 18 8 0 -3.100333 0.000050 -0.211353 19 8 0 -1.376595 0.000447 1.767060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523443 1.470582 0.000000 4 C 2.871349 2.466102 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470583 2.523442 2.831867 2.437458 1.347694 7 C 1.349543 2.488911 3.781582 4.219237 3.675867 8 C 2.488913 1.349545 2.441316 3.675868 4.219241 9 H 3.496475 2.186838 1.090448 2.130593 3.441003 10 H 3.959428 3.467666 2.134394 1.089493 2.183956 11 H 3.467667 3.959425 3.394242 2.183955 1.089493 12 H 2.186838 3.496475 3.922177 3.441003 2.130592 13 H 2.136317 3.482585 4.653690 4.865076 4.030975 14 H 2.817651 2.163931 3.456155 4.613680 4.947774 15 S 2.873165 2.873058 3.992157 4.796217 4.796307 16 H 2.163929 2.817645 4.260920 4.947778 4.613686 17 H 3.482589 2.136321 2.689020 4.030981 4.865087 18 O 3.896785 3.896576 5.153738 6.074802 6.074955 19 O 3.292336 3.292160 3.977479 4.534932 4.535098 6 7 8 9 10 6 C 0.000000 7 C 2.441317 0.000000 8 C 3.781588 2.945181 0.000000 9 H 3.922177 4.659906 2.636737 0.000000 10 H 3.394242 5.306548 4.573349 2.492784 0.000000 11 H 2.134394 4.573350 5.306552 4.306087 2.459593 12 H 1.090448 2.636741 4.659914 5.012380 4.306087 13 H 2.689019 1.082830 4.021919 5.604512 5.923850 14 H 4.260921 2.762642 1.083147 3.705852 5.567296 15 S 3.992353 2.623929 2.623761 4.479118 5.756037 16 H 3.456158 1.083145 2.762620 4.972497 6.032319 17 H 4.653701 4.021914 1.082831 2.424177 4.749997 18 O 5.154078 3.257928 3.257481 5.535716 7.054421 19 O 3.977827 3.412920 3.412657 4.466242 5.360890 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749993 2.424184 0.000000 14 H 6.032312 4.972500 3.793518 0.000000 15 S 5.756170 4.479436 3.267321 2.544888 0.000000 16 H 5.567303 3.705855 1.794121 2.193049 2.544891 17 H 5.923862 5.604526 5.094184 1.794122 3.267045 18 O 7.054648 5.536283 3.798551 2.716241 1.413365 19 O 5.361138 4.466803 3.893937 3.692988 1.409949 16 17 18 19 16 H 0.000000 17 H 3.793488 0.000000 18 O 2.716514 3.797849 0.000000 19 O 3.693050 3.893490 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730913 0.6806776 0.6419006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9117129620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318266758302E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000374997 -0.000148266 -0.000750662 2 6 0.000375035 0.000148113 -0.000750871 3 6 0.000254932 -0.000017027 0.000057814 4 6 0.000056817 0.000020289 0.000426153 5 6 0.000056791 -0.000020284 0.000426172 6 6 0.000254896 0.000017022 0.000057756 7 6 0.003019555 -0.001119546 -0.004526865 8 6 0.003020150 0.001118441 -0.004528195 9 1 0.000013904 -0.000002000 0.000032179 10 1 -0.000015498 -0.000002154 0.000076775 11 1 -0.000015504 0.000002158 0.000076778 12 1 0.000013899 0.000002004 0.000032169 13 1 0.000469116 -0.000080002 -0.000743495 14 1 0.000115688 0.000035409 -0.000091181 15 16 -0.007086624 0.000000610 0.008364267 16 1 0.000115673 -0.000035449 -0.000091138 17 1 0.000469194 0.000079818 -0.000743607 18 8 -0.000830654 -0.000000316 -0.000020363 19 8 -0.000662367 0.000001180 0.002696317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364267 RMS 0.001844387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660679 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19841 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697524 -0.743079 -0.683225 2 6 0 0.697366 0.742710 -0.683505 3 6 0 1.854066 1.415921 -0.072695 4 6 0 2.896230 0.728680 0.434516 5 6 0 2.896412 -0.728156 0.434738 6 6 0 1.854409 -1.415812 -0.072240 7 6 0 -0.334801 -1.476112 -1.147967 8 6 0 -0.335080 1.475352 -1.148600 9 1 0 1.834004 2.506177 -0.065842 10 1 0 3.761761 1.230185 0.866133 11 1 0 3.762077 -1.229312 0.866491 12 1 0 1.834620 -2.506071 -0.065053 13 1 0 -0.381077 -2.552242 -1.038239 14 1 0 -1.146698 1.096022 -1.756874 15 16 0 -1.852928 -0.000035 0.447120 16 1 0 -1.146564 -1.097179 -1.756290 17 1 0 -0.381593 2.551514 -1.039282 18 8 0 -3.102402 0.000050 -0.211224 19 8 0 -1.378508 0.000450 1.773755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471141 0.000000 4 C 2.872234 2.466813 1.347467 0.000000 5 C 2.466815 2.872232 2.437424 1.456835 0.000000 6 C 1.471142 2.524205 2.831733 2.437424 1.347467 7 C 1.348710 2.490837 3.783015 4.219588 3.674934 8 C 2.490839 1.348712 2.439973 3.674934 4.219591 9 H 3.497200 2.187069 1.090462 2.130300 3.440959 10 H 3.960281 3.468360 2.134290 1.089470 2.184039 11 H 3.468361 3.960279 3.394088 2.184039 1.089470 12 H 2.187068 3.497200 3.922047 3.440958 2.130299 13 H 2.135998 3.485052 4.655584 4.865614 4.029751 14 H 2.817121 2.162758 3.455920 4.613285 4.947477 15 S 2.886970 2.886864 4.002117 4.804756 4.804846 16 H 2.162757 2.817116 4.260745 4.947482 4.613290 17 H 3.485055 2.136002 2.687385 4.029755 4.865623 18 O 3.900572 3.900363 5.156594 6.077127 6.077279 19 O 3.301438 3.301263 3.982772 4.538422 4.538588 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783021 2.951464 0.000000 9 H 3.922047 4.661903 2.634368 0.000000 10 H 3.394088 5.306832 4.572019 2.492584 0.000000 11 H 2.134290 4.572020 5.306835 4.305878 2.459498 12 H 1.090462 2.634371 4.661910 5.012248 4.305878 13 H 2.687383 1.082699 4.029368 5.607116 5.924229 14 H 4.260745 2.765108 1.082872 3.705767 5.566968 15 S 4.002313 2.651003 2.650840 4.487504 5.763136 16 H 3.455922 1.082869 2.765088 4.972482 6.032030 17 H 4.655594 4.029364 1.082700 2.420437 4.748041 18 O 5.156934 3.273554 3.273112 5.538043 7.056250 19 O 3.983121 3.435990 3.435730 4.470237 5.362685 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748038 2.420442 0.000000 14 H 6.032023 4.972484 3.796373 0.000000 15 S 5.763269 4.487822 3.299454 2.560799 0.000000 16 H 5.566974 3.705769 1.794095 2.193202 2.560799 17 H 5.924240 5.607128 5.103756 1.794096 3.299185 18 O 7.056477 5.538610 3.821486 2.723043 1.412305 19 O 5.362934 4.470801 3.926630 3.703965 1.408912 16 17 18 19 16 H 0.000000 17 H 3.796346 0.000000 18 O 2.723315 3.820792 0.000000 19 O 3.704026 3.926187 2.629060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596288 0.6779652 0.6406084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6003598026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396795925246E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460074 -0.000115032 -0.000812520 2 6 0.000460101 0.000114823 -0.000812690 3 6 0.000254381 -0.000018541 0.000024366 4 6 0.000042677 0.000013784 0.000447493 5 6 0.000042678 -0.000013744 0.000447495 6 6 0.000254387 0.000018517 0.000024313 7 6 0.002746809 -0.000799645 -0.004215765 8 6 0.002747335 0.000798538 -0.004216789 9 1 0.000012964 -0.000002305 0.000026985 10 1 -0.000018531 -0.000001613 0.000080812 11 1 -0.000018532 0.000001622 0.000080812 12 1 0.000012967 0.000002308 0.000026975 13 1 0.000410767 -0.000047057 -0.000673503 14 1 0.000124056 0.000013172 -0.000121422 15 16 -0.006431353 0.000000318 0.007726493 16 1 0.000124042 -0.000013222 -0.000121402 17 1 0.000410842 0.000046880 -0.000673592 18 8 -0.000778405 -0.000000095 0.000139650 19 8 -0.000857259 0.000001291 0.002622287 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726493 RMS 0.001700636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331781 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44268 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699359 -0.743412 -0.686283 2 6 0 0.699202 0.743042 -0.686564 3 6 0 1.855058 1.415855 -0.072631 4 6 0 2.896319 0.728771 0.436169 5 6 0 2.896501 -0.728247 0.436392 6 6 0 1.855401 -1.415746 -0.072177 7 6 0 -0.325228 -1.478461 -1.162807 8 6 0 -0.325505 1.477696 -1.163443 9 1 0 1.834574 2.506104 -0.064791 10 1 0 3.760918 1.230149 0.869740 11 1 0 3.761234 -1.229276 0.870099 12 1 0 1.835191 -2.505998 -0.064003 13 1 0 -0.364788 -2.555925 -1.065616 14 1 0 -1.142082 1.095341 -1.762689 15 16 0 -1.861248 -0.000035 0.457251 16 1 0 -1.141949 -1.096501 -1.762106 17 1 0 -0.365301 2.555189 -1.066663 18 8 0 -3.104515 0.000050 -0.210661 19 8 0 -1.381107 0.000454 1.780819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524805 1.471595 0.000000 4 C 2.872952 2.467399 1.347288 0.000000 5 C 2.467400 2.872951 2.437393 1.457019 0.000000 6 C 1.471596 2.524804 2.831601 2.437393 1.347288 7 C 1.348017 2.492256 3.784071 4.219830 3.674207 8 C 2.492258 1.348019 2.438965 3.674207 4.219832 9 H 3.497759 2.187249 1.090470 2.130064 3.440916 10 H 3.960971 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960969 3.393960 2.184107 1.089447 12 H 2.187248 3.497759 3.921913 3.440916 2.130064 13 H 2.135768 3.486967 4.657120 4.866149 4.028950 14 H 2.816127 2.161594 3.455702 4.612812 4.946877 15 S 2.901204 2.901100 4.012038 4.813112 4.813201 16 H 2.161592 2.816122 4.260083 4.946882 4.612817 17 H 3.486970 2.135771 2.686294 4.028954 4.866157 18 O 3.904921 3.904713 5.159546 6.079427 6.079579 19 O 3.311837 3.311661 3.988910 4.542565 4.542732 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784075 2.956157 0.000000 9 H 3.921913 4.663383 2.632603 0.000000 10 H 3.393960 5.307014 4.570992 2.492431 0.000000 11 H 2.134210 4.570992 5.307017 4.305705 2.459425 12 H 1.090470 2.632605 4.663389 5.012102 4.305705 13 H 2.686292 1.082562 4.034998 5.609187 5.924643 14 H 4.260082 2.766146 1.082631 3.705886 5.566621 15 S 4.012233 2.677628 2.677470 4.495816 5.769943 16 H 3.455703 1.082629 2.766129 4.971853 6.031419 17 H 4.657129 4.034994 1.082562 2.417769 4.746690 18 O 5.159886 3.288923 3.288484 5.540414 7.057944 19 O 3.989261 3.459336 3.459078 4.474948 5.364944 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 4.746688 2.417773 0.000000 14 H 6.031412 4.971854 3.797610 0.000000 15 S 5.770076 4.496133 3.330329 2.577825 0.000000 16 H 5.566627 3.705886 1.794156 2.191842 2.577823 17 H 5.924653 5.609198 5.111114 1.794157 3.330066 18 O 7.058172 5.540981 3.843183 2.731226 1.411318 19 O 5.365194 4.475515 3.958556 3.716499 1.407966 16 17 18 19 16 H 0.000000 17 H 3.797586 0.000000 18 O 2.731496 3.842495 0.000000 19 O 3.716560 3.958116 2.633653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463996 0.6751690 0.6393426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2900564840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468888137169E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534575 -0.000088808 -0.000869828 2 6 0.000534592 0.000088546 -0.000869963 3 6 0.000255363 -0.000014993 -0.000011276 4 6 0.000023747 0.000009740 0.000466221 5 6 0.000023772 -0.000009673 0.000466213 6 6 0.000255403 0.000014951 -0.000011317 7 6 0.002475189 -0.000523514 -0.003884741 8 6 0.002475637 0.000522427 -0.003885479 9 1 0.000012649 -0.000002145 0.000021150 10 1 -0.000021783 -0.000001351 0.000084549 11 1 -0.000021779 0.000001365 0.000084546 12 1 0.000012658 0.000002145 0.000021140 13 1 0.000352671 -0.000020840 -0.000600723 14 1 0.000128268 -0.000007143 -0.000143124 15 16 -0.005758306 0.000000043 0.007057444 16 1 0.000128256 0.000007087 -0.000143124 17 1 0.000352740 0.000020673 -0.000600791 18 8 -0.000728885 0.000000106 0.000287097 19 8 -0.001034767 0.000001385 0.002532007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057444 RMS 0.001554741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995395 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701656 -0.743670 -0.689841 2 6 0 0.701499 0.743299 -0.690122 3 6 0 1.856141 1.415806 -0.072716 4 6 0 2.896340 0.728848 0.438055 5 6 0 2.896522 -0.728324 0.438278 6 6 0 1.856484 -1.415698 -0.072262 7 6 0 -0.315839 -1.480048 -1.177737 8 6 0 -0.316114 1.479279 -1.178375 9 1 0 1.835203 2.506041 -0.063931 10 1 0 3.759845 1.230117 0.873871 11 1 0 3.760162 -1.229243 0.874229 12 1 0 1.835820 -2.505935 -0.063143 13 1 0 -0.349583 -2.558558 -1.092260 14 1 0 -1.136687 1.093868 -1.769784 15 16 0 -1.869360 -0.000035 0.467346 16 1 0 -1.136553 -1.095031 -1.769202 17 1 0 -0.350094 2.557815 -1.093310 18 8 0 -3.106684 0.000051 -0.209625 19 8 0 -1.384456 0.000458 1.788267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873516 2.467857 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525275 2.831504 2.437376 1.347150 7 C 1.347438 2.493194 3.784777 4.219964 3.673671 8 C 2.493195 1.347440 2.438279 3.673670 4.219966 9 H 3.498186 2.187386 1.090471 2.129886 3.440890 10 H 3.961508 3.469373 2.134150 1.089425 2.184161 11 H 3.469374 3.961507 3.393860 2.184161 1.089425 12 H 2.187385 3.498186 3.921805 3.440890 2.129885 13 H 2.135618 3.488373 4.658354 4.866716 4.028586 14 H 2.814663 2.160439 3.455532 4.612277 4.945978 15 S 2.915853 2.915749 4.021894 4.821205 4.821294 16 H 2.160437 2.814659 4.258942 4.945983 4.612281 17 H 3.488376 2.135621 2.685753 4.028589 4.866722 18 O 3.909883 3.909674 5.162629 6.081688 6.081841 19 O 3.323644 3.323467 3.995990 4.547399 4.547567 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784781 2.959327 0.000000 9 H 3.921805 4.664380 2.631424 0.000000 10 H 3.393860 5.307098 4.570256 2.492328 0.000000 11 H 2.134150 4.570257 5.307099 4.305572 2.459360 12 H 1.090471 2.631425 4.664385 5.011975 4.305572 13 H 2.685751 1.082418 4.038894 5.610785 5.925127 14 H 4.258941 2.765747 1.082426 3.706251 5.566282 15 S 4.022088 2.703731 2.703579 4.504049 5.776373 16 H 3.455533 1.082424 2.765731 4.970614 6.030494 17 H 4.658362 4.038890 1.082419 2.416159 4.745965 18 O 5.162970 3.304050 3.303615 5.542875 7.059480 19 O 3.996343 3.482961 3.482705 4.480490 5.367683 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745962 2.416162 0.000000 14 H 6.030487 4.970614 3.797208 0.000000 15 S 5.776506 4.504365 3.359782 2.595802 0.000000 16 H 5.566287 3.706250 1.794292 2.188900 2.595798 17 H 5.925135 5.610795 5.116373 1.794292 3.359526 18 O 7.059708 5.543443 3.863564 2.740698 1.410412 19 O 5.367935 4.481060 3.989607 3.730505 1.407112 16 17 18 19 16 H 0.000000 17 H 3.797187 0.000000 18 O 2.740967 3.862881 0.000000 19 O 3.730568 3.989169 2.637735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333875 0.6722959 0.6381011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9806199656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534678739859E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595084 -0.000068453 -0.000918270 2 6 0.000595090 0.000068149 -0.000918368 3 6 0.000257712 -0.000008961 -0.000049496 4 6 0.000001233 0.000007476 0.000482245 5 6 0.000001276 -0.000007388 0.000482231 6 6 0.000257784 0.000008898 -0.000049522 7 6 0.002214879 -0.000298965 -0.003547932 8 6 0.002215246 0.000297912 -0.003548424 9 1 0.000013016 -0.000001715 0.000014605 10 1 -0.000025219 -0.000001290 0.000087881 11 1 -0.000025211 0.000001309 0.000087876 12 1 0.000013029 0.000001712 0.000014599 13 1 0.000298234 -0.000001563 -0.000529171 14 1 0.000128837 -0.000023838 -0.000156754 15 16 -0.005095123 -0.000000212 0.006386538 16 1 0.000128827 0.000023779 -0.000156772 17 1 0.000298293 0.000001407 -0.000529217 18 8 -0.000683367 0.000000282 0.000417025 19 8 -0.001189619 0.000001462 0.002430925 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386538 RMS 0.001412539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632336 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704421 -0.743866 -0.693939 2 6 0 0.704264 0.743494 -0.694221 3 6 0 1.857334 1.415785 -0.072988 4 6 0 2.896266 0.728914 0.440197 5 6 0 2.896449 -0.728390 0.440420 6 6 0 1.857678 -1.415677 -0.072534 7 6 0 -0.306646 -1.480941 -1.192685 8 6 0 -0.306920 1.480168 -1.193325 9 1 0 1.835934 2.505998 -0.063343 10 1 0 3.758501 1.230085 0.878584 11 1 0 3.758818 -1.229210 0.878942 12 1 0 1.836552 -2.505892 -0.062555 13 1 0 -0.335518 -2.560245 -1.117995 14 1 0 -1.130606 1.091643 -1.778018 15 16 0 -1.877210 -0.000036 0.477357 16 1 0 -1.130473 -1.092809 -1.777436 17 1 0 -0.336027 2.559494 -1.119048 18 8 0 -3.108922 0.000052 -0.208089 19 8 0 -1.388610 0.000463 1.796108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525645 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468197 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831462 2.437382 1.347045 7 C 1.346953 2.493695 3.785175 4.220001 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498512 2.187488 1.090466 2.129761 3.440891 10 H 3.961908 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961907 3.393790 2.184203 1.089405 12 H 2.187487 3.498512 3.921746 3.440890 2.129760 13 H 2.135539 3.489330 4.659340 4.867336 4.028642 14 H 2.812764 2.159298 3.455427 4.611697 4.944811 15 S 2.930876 2.930774 4.031655 4.828957 4.829046 16 H 2.159296 2.812761 4.257367 4.944816 4.611701 17 H 3.489332 2.135542 2.685729 4.028645 4.867342 18 O 3.915489 3.915280 5.165874 6.083897 6.084051 19 O 3.336936 3.336758 4.004099 4.552944 4.553114 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785178 2.961108 0.000000 9 H 3.921745 4.664948 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569793 5.307094 4.305480 2.459294 12 H 1.090465 2.630782 4.664952 5.011890 4.305480 13 H 2.685728 1.082271 4.041216 5.611979 5.925700 14 H 4.257366 2.764003 1.082254 3.706867 5.565974 15 S 4.031849 2.729248 2.729101 4.512205 5.782337 16 H 3.455427 1.082252 2.763989 4.968812 6.029291 17 H 4.659347 4.041213 1.082271 2.415530 4.745843 18 O 5.166215 3.318964 3.318532 5.545477 7.060832 19 O 4.004455 3.506863 3.506607 4.486975 5.370901 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745841 2.415532 0.000000 14 H 6.029284 4.968812 3.795271 0.000000 15 S 5.782469 4.512521 3.387718 2.614555 0.000000 16 H 5.565979 3.706865 1.794487 2.184453 2.614549 17 H 5.925706 5.611988 5.119739 1.794487 3.387469 18 O 7.061061 5.546048 3.882631 2.751361 1.409593 19 O 5.371155 4.487551 4.019729 3.745880 1.406355 16 17 18 19 16 H 0.000000 17 H 3.795252 0.000000 18 O 2.751629 3.881951 0.000000 19 O 3.745944 4.019292 2.641265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205733 0.6693560 0.6368807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6718155066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594502936502E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639377 -0.000052850 -0.000954454 2 6 0.000639370 0.000052508 -0.000954519 3 6 0.000260995 -0.000002654 -0.000089732 4 6 -0.000023487 0.000006419 0.000495079 5 6 -0.000023428 -0.000006318 0.000495064 6 6 0.000261087 0.000002571 -0.000089742 7 6 0.001973030 -0.000128250 -0.003216543 8 6 0.001973312 0.000127244 -0.003216823 9 1 0.000014043 -0.000001184 0.000007403 10 1 -0.000028747 -0.000001358 0.000090608 11 1 -0.000028736 0.000001379 0.000090603 12 1 0.000014059 0.000001179 0.000007400 13 1 0.000249719 0.000011329 -0.000461696 14 1 0.000126368 -0.000035888 -0.000163246 15 16 -0.004462752 -0.000000450 0.005736548 16 1 0.000126362 0.000035827 -0.000163276 17 1 0.000249767 -0.000011472 -0.000461723 18 8 -0.000642038 0.000000439 0.000526127 19 8 -0.001318301 0.000001527 0.002322923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736548 RMS 0.001278070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245638 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17543 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707640 -0.744014 -0.698595 2 6 0 0.707483 0.743640 -0.698877 3 6 0 1.858654 1.415794 -0.073492 4 6 0 2.896071 0.728973 0.442613 5 6 0 2.896254 -0.728448 0.442836 6 6 0 1.858998 -1.415687 -0.073037 7 6 0 -0.297655 -1.481239 -1.207577 8 6 0 -0.297927 1.480461 -1.208217 9 1 0 1.836815 2.505981 -0.063123 10 1 0 3.756845 1.230049 0.883927 11 1 0 3.757163 -1.229172 0.884285 12 1 0 1.837434 -2.505876 -0.062335 13 1 0 -0.322575 -2.561125 -1.142684 14 1 0 -1.123950 1.088776 -1.787218 15 16 0 -1.884750 -0.000037 0.487237 16 1 0 -1.123817 -1.089945 -1.786639 17 1 0 -0.323081 2.560367 -1.143738 18 8 0 -3.111239 0.000054 -0.206037 19 8 0 -1.393605 0.000469 1.804340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525937 1.472444 0.000000 4 C 2.874244 2.468427 1.346968 0.000000 5 C 2.468428 2.874242 2.437413 1.457421 0.000000 6 C 1.472444 2.525936 2.831481 2.437413 1.346968 7 C 1.346544 2.493825 3.785315 4.219958 3.673092 8 C 2.493826 1.346545 2.437750 3.673092 4.219958 9 H 3.498761 2.187561 1.090455 2.129683 3.440921 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187560 3.498761 3.921743 3.440920 2.129683 13 H 2.135521 3.489907 4.660130 4.868017 4.029074 14 H 2.810505 2.158182 3.455391 4.611093 4.943428 15 S 2.946215 2.946115 4.041295 4.836289 4.836378 16 H 2.158181 2.810502 4.255436 4.943433 4.611096 17 H 3.489910 2.135524 2.686157 4.029076 4.868022 18 O 3.921745 3.921536 5.169305 6.086036 6.086191 19 O 3.351742 3.351563 4.013301 4.559204 4.559376 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785318 2.961700 0.000000 9 H 3.921743 4.665154 2.630601 0.000000 10 H 3.393747 5.307018 4.569568 2.492273 0.000000 11 H 2.134077 4.569570 5.307017 4.305426 2.459221 12 H 1.090455 2.630601 4.665158 5.011858 4.305425 13 H 2.686155 1.082121 4.042192 5.612841 5.926366 14 H 4.255435 2.761109 1.082115 3.707709 5.565711 15 S 4.041487 2.754128 2.753987 4.520295 5.787752 16 H 3.455391 1.082113 2.761096 4.966542 6.027865 17 H 4.660136 4.042190 1.082122 2.415748 4.746259 18 O 5.169648 3.333701 3.333270 5.548273 7.061975 19 O 4.013661 3.531035 3.530778 4.494511 5.374586 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746257 2.415749 0.000000 14 H 6.027858 4.966542 3.792018 0.000000 15 S 5.787884 4.520610 3.414119 2.633908 0.000000 16 H 5.565715 3.707707 1.794725 2.178721 2.633900 17 H 5.926371 5.612849 5.121492 1.794725 3.413877 18 O 7.062205 5.548846 3.900460 2.763108 1.408866 19 O 5.374843 4.495093 4.048928 3.762502 1.405697 16 17 18 19 16 H 0.000000 17 H 3.792002 0.000000 18 O 2.763376 3.899783 0.000000 19 O 3.762569 4.048490 2.644217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079342 0.6663620 0.6356777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3633658746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648811051229E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666757 -0.000040983 -0.000976383 2 6 0.000666736 0.000040613 -0.000976418 3 6 0.000264567 0.000002378 -0.000130491 4 6 -0.000048938 0.000006148 0.000503903 5 6 -0.000048871 -0.000006038 0.000503895 6 6 0.000264677 -0.000002480 -0.000130485 7 6 0.001753936 -0.000008624 -0.002899137 8 6 0.001754128 0.000007673 -0.002899240 9 1 0.000015615 -0.000000680 -0.000000220 10 1 -0.000032230 -0.000001493 0.000092497 11 1 -0.000032218 0.000001517 0.000092493 12 1 0.000015634 0.000000673 -0.000000221 13 1 0.000208288 0.000018853 -0.000400085 14 1 0.000121599 -0.000043011 -0.000163846 15 16 -0.003876249 -0.000000675 0.005124382 16 1 0.000121596 0.000042950 -0.000163885 17 1 0.000208324 -0.000018982 -0.000400093 18 8 -0.000604322 0.000000578 0.000612611 19 8 -0.001419027 0.000001585 0.002210723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124382 RMS 0.001153867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855016 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41968 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711284 -0.744123 -0.703806 2 6 0 0.711126 0.743747 -0.704088 3 6 0 1.860113 1.415832 -0.074268 4 6 0 2.895731 0.729025 0.445315 5 6 0 2.895914 -0.728500 0.445537 6 6 0 1.860458 -1.415725 -0.073813 7 6 0 -0.288862 -1.481064 -1.222336 8 6 0 -0.289134 1.480281 -1.222977 9 1 0 1.837897 2.505993 -0.063367 10 1 0 3.754844 1.230009 0.889922 11 1 0 3.755163 -1.229131 0.890280 12 1 0 1.838517 -2.505888 -0.062580 13 1 0 -0.310668 -2.561362 -1.166235 14 1 0 -1.116836 1.085431 -1.797200 15 16 0 -1.891940 -0.000038 0.496943 16 1 0 -1.116703 -1.086604 -1.796624 17 1 0 -0.311173 2.560596 -1.167290 18 8 0 -3.113637 0.000056 -0.203473 19 8 0 -1.399457 0.000475 1.812952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468571 2.874447 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831558 2.437466 1.346913 7 C 1.346197 2.493661 3.785256 4.219857 3.673004 8 C 2.493662 1.346198 2.437817 3.673003 4.219856 9 H 3.498953 2.187612 1.090442 2.129644 3.440978 10 H 3.962377 3.470092 2.134057 1.089374 2.184261 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.135552 3.490185 4.660768 4.868751 4.029809 14 H 2.807989 2.157102 3.455415 4.610487 4.941901 15 S 2.961796 2.961697 4.050786 4.843139 4.843227 16 H 2.157100 2.807986 4.253250 4.941906 4.610491 17 H 3.490187 2.135554 2.686943 4.029811 4.868755 18 O 3.928633 3.928423 5.172940 6.088089 6.088244 19 O 3.368045 3.367864 4.023634 4.566165 4.566338 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785258 2.961345 0.000000 9 H 3.921797 4.665076 2.630787 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569546 5.306892 4.305404 2.459140 12 H 1.090441 2.630787 4.665080 5.011881 4.305403 13 H 2.686942 1.081973 4.042099 5.613442 5.927113 14 H 4.253249 2.757336 1.082003 3.708722 5.565501 15 S 4.050978 2.778348 2.778211 4.528336 5.792548 16 H 3.455414 1.082001 2.757325 4.963930 6.026293 17 H 4.660773 4.042096 1.081974 2.416636 4.747113 18 O 5.173284 3.348306 3.347876 5.551310 7.062884 19 O 4.023997 3.555468 3.555209 4.503183 5.378713 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 4.747112 2.416636 0.000000 14 H 6.026286 4.963929 3.787759 0.000000 15 S 5.792680 4.528648 3.439035 2.653700 0.000000 16 H 5.565505 3.708720 1.794991 2.172035 2.653690 17 H 5.927117 5.613449 5.121958 1.794991 3.438800 18 O 7.063116 5.551886 3.917194 2.775827 1.408236 19 O 5.378974 4.503771 4.077257 3.780239 1.405140 16 17 18 19 16 H 0.000000 17 H 3.787745 0.000000 18 O 2.776096 3.916518 0.000000 19 O 3.780309 4.076815 2.646580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954463 0.6633280 0.6344873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0549879352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698104458087E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678094 -0.000031986 -0.000983529 2 6 0.000678057 0.000031595 -0.000983535 3 6 0.000267702 0.000005357 -0.000169568 4 6 -0.000073648 0.000006375 0.000507762 5 6 -0.000073574 -0.000006262 0.000507761 6 6 0.000267823 -0.000005476 -0.000169553 7 6 0.001559410 0.000066592 -0.002601883 8 6 0.001559513 -0.000067485 -0.002601842 9 1 0.000017536 -0.000000286 -0.000007865 10 1 -0.000035503 -0.000001654 0.000093330 11 1 -0.000035490 0.000001679 0.000093327 12 1 0.000017557 0.000000276 -0.000007863 13 1 0.000174125 0.000022223 -0.000345211 14 1 0.000115232 -0.000045616 -0.000159989 15 16 -0.003345426 -0.000000884 0.004561580 16 1 0.000115234 0.000045556 -0.000160035 17 1 0.000174148 -0.000022338 -0.000345205 18 8 -0.000569226 0.000000701 0.000676020 19 8 -0.001491565 0.000001633 0.002096299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561580 RMS 0.001041244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483900 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66393 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715308 -0.744204 -0.709547 2 6 0 0.715150 0.743826 -0.709829 3 6 0 1.861719 1.415894 -0.075349 4 6 0 2.895229 0.729073 0.448299 5 6 0 2.895413 -0.728547 0.448522 6 6 0 1.862065 -1.415787 -0.074894 7 6 0 -0.280259 -1.480548 -1.236898 8 6 0 -0.280530 1.479760 -1.237538 9 1 0 1.839222 2.506030 -0.064159 10 1 0 3.752476 1.229966 0.896566 11 1 0 3.752795 -1.229086 0.896923 12 1 0 1.839843 -2.505926 -0.063372 13 1 0 -0.299668 -2.561125 -1.188601 14 1 0 -1.109378 1.081802 -1.807780 15 16 0 -1.898754 -0.000040 0.506445 16 1 0 -1.109244 -1.082979 -1.807208 17 1 0 -0.300172 2.560351 -1.189656 18 8 0 -3.116117 0.000060 -0.200417 19 8 0 -1.406157 0.000482 1.821923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874580 2.468648 1.346875 0.000000 5 C 2.468648 2.874578 2.437537 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345903 2.493287 3.785055 4.219720 3.673014 8 C 2.493288 1.345903 2.438031 3.673013 4.219719 9 H 3.499104 2.187644 1.090426 2.129634 3.441056 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921899 3.441055 2.129633 13 H 2.135619 3.490241 4.661288 4.869518 4.030763 14 H 2.805333 2.156068 3.455482 4.609901 4.940304 15 S 2.977539 2.977442 4.060113 4.849460 4.849547 16 H 2.156066 2.805330 4.250921 4.940309 4.609904 17 H 3.490243 2.135621 2.687981 4.030765 4.869521 18 O 3.936110 3.935899 5.176783 6.090039 6.090195 19 O 3.385781 3.385598 4.035102 4.573796 4.573971 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960309 0.000000 9 H 3.921898 4.664796 2.631235 0.000000 10 H 3.393730 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569677 5.306740 4.305408 2.459053 12 H 1.090426 2.631234 4.664798 5.011956 4.305407 13 H 2.687979 1.081829 4.041227 5.613847 5.927914 14 H 4.250920 2.752996 1.081913 3.709836 5.565345 15 S 4.060303 2.801906 2.801774 4.536347 5.796681 16 H 3.455482 1.081912 2.752985 4.961115 6.024653 17 H 4.661292 4.041225 1.081830 2.417995 4.748284 18 O 5.177130 3.362824 3.362393 5.554623 7.063541 19 O 4.035469 3.580151 3.579888 4.513043 5.383253 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748284 2.417994 0.000000 14 H 6.024646 4.961114 3.782846 0.000000 15 S 5.796813 4.536658 3.462573 2.673787 0.000000 16 H 5.565349 3.709833 1.795272 2.164781 2.673776 17 H 5.927917 5.613853 5.121476 1.795272 3.462344 18 O 7.063775 5.555203 3.933009 2.789406 1.407702 19 O 5.383517 4.513639 4.104803 3.798957 1.404683 16 17 18 19 16 H 0.000000 17 H 3.782834 0.000000 18 O 2.789676 3.932332 0.000000 19 O 3.799032 4.104356 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830881 0.6602681 0.6333048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7464492616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742891183353E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675498 -0.000025142 -0.000976628 2 6 0.000675444 0.000024739 -0.000976609 3 6 0.000269692 0.000006176 -0.000204519 4 6 -0.000096246 0.000006932 0.000505782 5 6 -0.000096169 -0.000006820 0.000505787 6 6 0.000269821 -0.000006310 -0.000204495 7 6 0.001389254 0.000106510 -0.002328798 8 6 0.001389269 -0.000107343 -0.002328637 9 1 0.000019562 -0.000000046 -0.000015039 10 1 -0.000038393 -0.000001816 0.000092957 11 1 -0.000038381 0.000001841 0.000092958 12 1 0.000019583 0.000000034 -0.000015036 13 1 0.000146688 0.000022647 -0.000297276 14 1 0.000107916 -0.000044606 -0.000153116 15 16 -0.002875526 -0.000001076 0.004054908 16 1 0.000107923 0.000044547 -0.000153167 17 1 0.000146698 -0.000022750 -0.000297258 18 8 -0.000535618 0.000000809 0.000717027 19 8 -0.001537014 0.000001675 0.001981158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054908 RMS 0.000940562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157497 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719661 -0.744264 -0.715776 2 6 0 0.719503 0.743883 -0.716058 3 6 0 1.863474 1.415970 -0.076752 4 6 0 2.894555 0.729116 0.451551 5 6 0 2.894739 -0.728589 0.451774 6 6 0 1.863821 -1.415865 -0.076297 7 6 0 -0.271827 -1.479818 -1.251208 8 6 0 -0.272099 1.479025 -1.251847 9 1 0 1.840821 2.506086 -0.065551 10 1 0 3.749735 1.229923 0.903822 11 1 0 3.750056 -1.229041 0.904180 12 1 0 1.841444 -2.505983 -0.064763 13 1 0 -0.289420 -2.560573 -1.209778 14 1 0 -1.101676 1.078082 -1.818793 15 16 0 -1.905184 -0.000043 0.515725 16 1 0 -1.101541 -1.079264 -1.818226 17 1 0 -0.289925 2.559792 -1.210831 18 8 0 -3.118670 0.000064 -0.196906 19 8 0 -1.413675 0.000491 1.831224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437618 1.457705 0.000000 6 C 1.472780 2.526513 2.831835 2.437618 1.346848 7 C 1.345651 2.492783 3.784765 4.219568 3.673096 8 C 2.492784 1.345651 2.438339 3.673095 4.219567 9 H 3.499224 2.187664 1.090409 2.129642 3.441147 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129641 13 H 2.135711 3.490146 4.661716 4.870295 4.031848 14 H 2.802652 2.155089 3.455574 4.609350 4.938711 15 S 2.993371 2.993275 4.069264 4.855233 4.855320 16 H 2.155087 2.802649 4.248558 4.938716 4.609352 17 H 3.490148 2.135713 2.689162 4.031848 4.870297 18 O 3.944114 3.943901 5.180829 6.091870 6.092028 19 O 3.404848 3.404662 4.047673 4.582056 4.582234 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958843 0.000000 9 H 3.922033 4.664386 2.631840 0.000000 10 H 3.393744 5.306582 4.569914 2.492435 0.000000 11 H 2.134038 4.569915 5.306581 4.305430 2.458964 12 H 1.090409 2.631840 4.664388 5.012070 4.305430 13 H 2.689160 1.081692 4.039854 5.614109 5.928739 14 H 4.248557 2.748392 1.081841 3.710976 5.565239 15 S 4.069452 2.824826 2.824698 4.544350 5.800133 16 H 3.455573 1.081840 2.748382 4.958236 6.023020 17 H 4.661720 4.039853 1.081692 2.419634 4.749649 18 O 5.181179 3.377294 3.376861 5.558233 7.063933 19 O 4.048046 3.605069 3.604801 4.524103 5.388171 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749649 2.419632 0.000000 14 H 6.023014 4.958235 3.777628 0.000000 15 S 5.800264 4.544658 3.484877 2.694059 0.000000 16 H 5.565242 3.710973 1.795557 2.157347 2.694046 17 H 5.928741 5.614115 5.120366 1.795556 3.484654 18 O 7.064168 5.558818 3.948091 2.803731 1.407264 19 O 5.388439 4.524707 4.131669 3.818530 1.404322 16 17 18 19 16 H 0.000000 17 H 3.777616 0.000000 18 O 2.804003 3.947411 0.000000 19 O 3.818610 4.131215 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708433 0.6571958 0.6321254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4376257711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783657630399E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661759 -0.000019910 -0.000957305 2 6 0.000661690 0.000019500 -0.000957260 3 6 0.000269937 0.000005201 -0.000233177 4 6 -0.000115584 0.000007707 0.000497415 5 6 -0.000115508 -0.000007601 0.000497432 6 6 0.000270072 -0.000005345 -0.000233148 7 6 0.001241883 0.000120981 -0.002082025 8 6 0.001241816 -0.000121757 -0.002081773 9 1 0.000021445 0.000000027 -0.000021271 10 1 -0.000040744 -0.000001966 0.000091323 11 1 -0.000040732 0.000001991 0.000091325 12 1 0.000021465 -0.000000040 -0.000021266 13 1 0.000125007 0.000021196 -0.000256031 14 1 0.000100217 -0.000041127 -0.000144499 15 16 -0.002467983 -0.000001250 0.003607053 16 1 0.000100230 0.000041069 -0.000144553 17 1 0.000125005 -0.000021287 -0.000256001 18 8 -0.000502475 0.000000901 0.000737193 19 8 -0.001557502 0.000001710 0.001866568 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607053 RMS 0.000851479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901880 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15246 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724289 -0.744308 -0.722437 2 6 0 0.724130 0.743925 -0.722718 3 6 0 1.865371 1.416054 -0.078477 4 6 0 2.893709 0.729155 0.455042 5 6 0 2.893894 -0.728627 0.455265 6 6 0 1.865719 -1.415949 -0.078022 7 6 0 -0.263548 -1.478982 -1.265233 8 6 0 -0.263821 1.478183 -1.265870 9 1 0 1.842705 2.506156 -0.067554 10 1 0 3.746633 1.229880 0.911626 11 1 0 3.746954 -1.228996 0.911983 12 1 0 1.843330 -2.506054 -0.066766 13 1 0 -0.279773 -2.559842 -1.229799 14 1 0 -1.093811 1.074437 -1.830104 15 16 0 -1.911238 -0.000047 0.524780 16 1 0 -1.093675 -1.075624 -1.829541 17 1 0 -0.280278 2.559054 -1.230849 18 8 0 -3.121281 0.000069 -0.192996 19 8 0 -1.421960 0.000500 1.840821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526642 1.472833 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784431 4.219418 3.673226 8 C 2.492218 1.345435 2.438692 3.673224 4.219417 9 H 3.499321 2.187673 1.090393 2.129660 3.441244 10 H 3.962593 3.470267 2.134036 1.089345 2.184303 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129659 13 H 2.135818 3.489961 4.662074 4.871055 4.032983 14 H 2.800044 2.154170 3.455670 4.608842 4.937179 15 S 3.009232 3.009137 4.078239 4.860464 4.860550 16 H 2.154168 2.800041 4.246250 4.937183 4.608845 17 H 3.489963 2.135820 2.690395 4.032984 4.871057 18 O 3.952571 3.952356 5.185059 6.093573 6.093732 19 O 3.425115 3.424926 4.061286 4.590896 4.591077 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957165 0.000000 9 H 3.922187 4.663911 2.632516 0.000000 10 H 3.393767 5.306430 4.570216 2.492511 0.000000 11 H 2.134036 4.570218 5.306428 4.305464 2.458877 12 H 1.090393 2.632516 4.663913 5.012211 4.305464 13 H 2.690393 1.081563 4.038218 5.614274 5.929556 14 H 4.246249 2.743786 1.081783 3.712079 5.565172 15 S 4.078425 2.847152 2.847029 4.552362 5.802919 16 H 3.455669 1.081782 2.743777 4.955409 6.021455 17 H 4.662077 4.038217 1.081563 2.421387 4.751096 18 O 5.185412 3.391743 3.391307 5.562138 7.064055 19 O 4.061665 3.630200 3.629926 4.536326 5.393434 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751096 2.421385 0.000000 14 H 6.021449 4.955409 3.772401 0.000000 15 S 5.803049 4.552667 3.506105 2.714439 0.000000 16 H 5.565174 3.712076 1.795837 2.150061 2.714424 17 H 5.929558 5.614279 5.118896 1.795837 3.505889 18 O 7.064293 5.562729 3.962609 2.818692 1.406915 19 O 5.393707 4.536940 4.157962 3.838842 1.404050 16 17 18 19 16 H 0.000000 17 H 3.772390 0.000000 18 O 2.818968 3.961924 0.000000 19 O 3.838928 4.157498 2.650303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587030 0.6541221 0.6309451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1285339193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820851844321E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639813 -0.000015893 -0.000927655 2 6 0.000639731 0.000015484 -0.000927586 3 6 0.000268004 0.000003017 -0.000254081 4 6 -0.000130831 0.000008614 0.000482602 5 6 -0.000130757 -0.000008514 0.000482631 6 6 0.000268142 -0.000003170 -0.000254052 7 6 0.001114961 0.000119120 -0.001862141 8 6 0.001114819 -0.000119843 -0.001861813 9 1 0.000022976 -0.000000055 -0.000026211 10 1 -0.000042430 -0.000002098 0.000088471 11 1 -0.000042419 0.000002122 0.000088475 12 1 0.000022997 0.000000041 -0.000026205 13 1 0.000107969 0.000018744 -0.000220964 14 1 0.000092589 -0.000036288 -0.000135156 15 16 -0.002121221 -0.000001409 0.003217396 16 1 0.000092608 0.000036232 -0.000135212 17 1 0.000107957 -0.000018824 -0.000220925 18 8 -0.000469032 0.000000980 0.000738732 19 8 -0.001555877 0.000001741 0.001753694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217396 RMS 0.000773172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746399 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39673 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729139 -0.744342 -0.729466 2 6 0 0.728980 0.743955 -0.729746 3 6 0 1.867399 1.416137 -0.080505 4 6 0 2.892702 0.729189 0.458729 5 6 0 2.892887 -0.728660 0.458951 6 6 0 1.867747 -1.416034 -0.080050 7 6 0 -0.255400 -1.478122 -1.278958 8 6 0 -0.255674 1.477318 -1.279592 9 1 0 1.844869 2.506234 -0.070139 10 1 0 3.743197 1.229841 0.919887 11 1 0 3.743519 -1.228954 0.920245 12 1 0 1.845496 -2.506133 -0.069350 13 1 0 -0.270588 -2.559036 -1.248730 14 1 0 -1.085840 1.070987 -1.841612 15 16 0 -1.916941 -0.000051 0.533621 16 1 0 -1.085702 -1.072179 -1.841055 17 1 0 -0.271095 2.558240 -1.249777 18 8 0 -3.123931 0.000075 -0.188757 19 8 0 -1.430947 0.000510 1.850675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472868 2.526747 2.832172 2.437785 1.346818 7 C 1.345248 2.491638 3.784085 4.219280 3.673382 8 C 2.491639 1.345248 2.439055 3.673380 4.219278 9 H 3.499401 2.187674 1.090379 2.129682 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962611 3.393794 2.184310 1.089339 12 H 2.187673 3.499401 3.922348 3.441339 2.129681 13 H 2.135932 3.489732 4.662375 4.871780 4.034108 14 H 2.797577 2.153315 3.455756 4.608383 4.935747 15 S 3.025078 3.024985 4.087048 4.865189 4.865274 16 H 2.153313 2.797574 4.244062 4.935750 4.608385 17 H 3.489733 2.135933 2.691608 4.034109 4.871781 18 O 3.961397 3.961180 5.189443 6.095139 6.095300 19 O 3.446434 3.446240 4.075849 4.600264 4.600449 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955440 0.000000 9 H 3.922347 4.663418 2.633197 0.000000 10 H 3.393794 5.306294 4.570548 2.492584 0.000000 11 H 2.134035 4.570550 5.306292 4.305504 2.458795 12 H 1.090378 2.633196 4.663419 5.012367 4.305503 13 H 2.691606 1.081443 4.036499 5.614374 5.930342 14 H 4.244062 2.739374 1.081734 3.713100 5.565133 15 S 4.087232 2.868946 2.868827 4.560395 5.805083 16 H 3.455755 1.081732 2.739365 4.952720 6.019996 17 H 4.662378 4.036498 1.081443 2.423129 4.752538 18 O 5.189801 3.406182 3.405740 5.566316 7.063912 19 O 4.076234 3.655525 3.655243 4.549632 5.399017 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752539 2.423128 0.000000 14 H 6.019991 4.952720 3.767388 0.000000 15 S 5.805212 4.560696 3.526422 2.734883 0.000000 16 H 5.565135 3.713097 1.796108 2.143166 2.734868 17 H 5.930342 5.614378 5.117276 1.796107 3.526212 18 O 7.064153 5.566915 3.976701 2.834184 1.406647 19 O 5.399295 4.550257 4.183780 3.859793 1.403859 16 17 18 19 16 H 0.000000 17 H 3.767378 0.000000 18 O 2.834465 3.976009 0.000000 19 O 3.859887 4.183305 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466654 0.6510555 0.6297602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8193165641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854874839717E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612315 -0.000012814 -0.000889931 2 6 0.000612221 0.000012408 -0.000889844 3 6 0.000263659 0.000000238 -0.000266701 4 6 -0.000141511 0.000009547 0.000461816 5 6 -0.000141440 -0.000009456 0.000461852 6 6 0.000263800 -0.000000395 -0.000266675 7 6 0.001005904 0.000108302 -0.001668453 8 6 0.001005694 -0.000108976 -0.001668062 9 1 0.000024017 -0.000000257 -0.000029679 10 1 -0.000043376 -0.000002207 0.000084541 11 1 -0.000043367 0.000002230 0.000084547 12 1 0.000024038 0.000000242 -0.000029674 13 1 0.000094526 0.000015933 -0.000191433 14 1 0.000085361 -0.000031003 -0.000125807 15 16 -0.001831397 -0.000001552 0.002882820 16 1 0.000085384 0.000030949 -0.000125865 17 1 0.000094504 -0.000016005 -0.000191387 18 8 -0.000434892 0.000001047 0.000724275 19 8 -0.001535438 0.000001767 0.001643660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882820 RMS 0.000704539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712992 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64101 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734165 -0.744367 -0.736794 2 6 0 0.734005 0.743977 -0.737073 3 6 0 1.869540 1.416217 -0.082800 4 6 0 2.891551 0.729219 0.462560 5 6 0 2.891737 -0.728689 0.462783 6 6 0 1.869890 -1.416115 -0.082345 7 6 0 -0.247360 -1.477294 -1.292385 8 6 0 -0.247635 1.476484 -1.293015 9 1 0 1.847288 2.506313 -0.073240 10 1 0 3.739469 1.229805 0.928498 11 1 0 3.739792 -1.228916 0.928858 12 1 0 1.847917 -2.506214 -0.072450 13 1 0 -0.261752 -2.558225 -1.266664 14 1 0 -1.077797 1.067806 -1.853256 15 16 0 -1.922333 -0.000056 0.542276 16 1 0 -1.077657 -1.069003 -1.852705 17 1 0 -0.262261 2.557422 -1.267706 18 8 0 -3.126593 0.000081 -0.184264 19 8 0 -1.440561 0.000521 1.860750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874756 2.468673 1.346808 0.000000 5 C 2.468673 2.874754 2.437862 1.457908 0.000000 6 C 1.472894 2.526836 2.832332 2.437862 1.346808 7 C 1.345085 2.491083 3.783750 4.219158 3.673548 8 C 2.491083 1.345086 2.439403 3.673547 4.219156 9 H 3.499467 2.187671 1.090366 2.129702 3.441430 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962624 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.136046 3.489489 4.662630 4.872455 4.035180 14 H 2.795294 2.152523 3.455821 4.607968 4.934434 15 S 3.040888 3.040798 4.095711 4.869464 4.869548 16 H 2.152521 2.795290 4.242033 4.934437 4.607970 17 H 3.489491 2.136048 2.692755 4.035181 4.872456 18 O 3.970510 3.970289 5.193946 6.096563 6.096727 19 O 3.468649 3.468451 4.091253 4.610112 4.610300 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783750 2.953778 0.000000 9 H 3.922504 4.662938 2.633839 0.000000 10 H 3.393822 5.306177 4.570884 2.492649 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458722 12 H 1.090366 2.633838 4.662940 5.012528 4.305544 13 H 2.692754 1.081333 4.034820 5.614433 5.931077 14 H 4.242033 2.735276 1.081691 3.714012 5.565110 15 S 4.095892 2.890285 2.890169 4.568456 5.806697 16 H 3.455820 1.081690 2.735268 4.950221 6.018663 17 H 4.662633 4.034819 1.081333 2.424781 4.753917 18 O 5.194309 3.420607 3.420160 5.570729 7.063517 19 O 4.091645 3.681023 3.680730 4.563909 5.404900 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753917 2.424779 0.000000 14 H 6.018659 4.950222 3.762728 0.000000 15 S 5.806824 4.568753 3.545986 2.755384 0.000000 16 H 5.565112 3.714009 1.796365 2.136809 2.755369 17 H 5.931078 5.614437 5.115647 1.796364 3.545782 18 O 7.063761 5.571335 3.990468 2.850111 1.406450 19 O 5.405183 4.564545 4.209215 3.881306 1.403738 16 17 18 19 16 H 0.000000 17 H 3.762719 0.000000 18 O 2.850399 3.989766 0.000000 19 O 3.881408 4.208726 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347337 0.6480013 0.6285677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5101917621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886078133732E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581425 -0.000010479 -0.000846365 2 6 0.000581317 0.000010080 -0.000846258 3 6 0.000256902 -0.000002635 -0.000271376 4 6 -0.000147544 0.000010420 0.000435971 5 6 -0.000147474 -0.000010339 0.000436012 6 6 0.000257045 0.000002478 -0.000271353 7 6 0.000912219 0.000093792 -0.001499313 8 6 0.000911949 -0.000094422 -0.001498870 9 1 0.000024506 -0.000000528 -0.000031679 10 1 -0.000043562 -0.000002291 0.000079738 11 1 -0.000043554 0.000002313 0.000079745 12 1 0.000024526 0.000000512 -0.000031673 13 1 0.000083803 0.000013187 -0.000166745 14 1 0.000078741 -0.000025895 -0.000116907 15 16 -0.001593121 -0.000001684 0.002598473 16 1 0.000078769 0.000025843 -0.000116967 17 1 0.000083773 -0.000013251 -0.000166692 18 8 -0.000399990 0.000001106 0.000696731 19 8 -0.001499727 0.000001792 0.001537526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598473 RMS 0.000644375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804580 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88531 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739328 -0.744387 -0.744353 2 6 0 0.739166 0.743994 -0.744632 3 6 0 1.871776 1.416289 -0.085320 4 6 0 2.890282 0.729245 0.466482 5 6 0 2.890469 -0.728715 0.466705 6 6 0 1.872127 -1.416189 -0.084864 7 6 0 -0.239404 -1.476530 -1.305534 8 6 0 -0.239682 1.475714 -1.306160 9 1 0 1.849925 2.506391 -0.076765 10 1 0 3.735503 1.229774 0.937346 11 1 0 3.735827 -1.228882 0.937706 12 1 0 1.850556 -2.506293 -0.075975 13 1 0 -0.253170 -2.557453 -1.283713 14 1 0 -1.069695 1.064924 -1.865002 15 16 0 -1.927465 -0.000062 0.550779 16 1 0 -1.069551 -1.066126 -1.864458 17 1 0 -0.253684 2.556643 -1.284749 18 8 0 -3.129240 0.000089 -0.179600 19 8 0 -1.450722 0.000534 1.871012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874773 2.468666 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472914 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783438 4.219054 3.673712 8 C 2.490570 1.344943 2.439721 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393847 2.184322 1.089330 12 H 2.187663 3.499522 3.922651 3.441511 2.129720 13 H 2.136158 3.489253 4.662850 4.873075 4.036176 14 H 2.793210 2.151791 3.455861 4.607593 4.933244 15 S 3.056660 3.056571 4.104254 4.873365 4.873448 16 H 2.151788 2.793206 4.240179 4.933246 4.607594 17 H 3.489255 2.136159 2.693811 4.036176 4.873075 18 O 3.979825 3.979600 5.198525 6.097847 6.098013 19 O 3.491613 3.491409 4.107382 4.620394 4.620586 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952244 0.000000 9 H 3.922651 4.662491 2.634419 0.000000 10 H 3.393848 5.306079 4.571204 2.492705 0.000000 11 H 2.134037 4.571206 5.306077 4.305583 2.458656 12 H 1.090354 2.634419 4.662492 5.012684 4.305583 13 H 2.693810 1.081231 4.033252 5.614468 5.931754 14 H 4.240180 2.731551 1.081653 3.714808 5.565093 15 S 4.104431 2.911255 2.911142 4.576548 5.807852 16 H 3.455859 1.081652 2.731543 4.947935 6.017458 17 H 4.662852 4.033252 1.081232 2.426297 4.755197 18 O 5.198893 3.435008 3.434552 5.575321 7.062888 19 O 4.107783 3.706676 3.706372 4.579020 5.411072 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755198 2.426296 0.000000 14 H 6.017455 4.947936 3.758487 0.000000 15 S 5.807977 4.576839 3.564951 2.775962 0.000000 16 H 5.565094 3.714805 1.796607 2.131050 2.775946 17 H 5.931754 5.614471 5.114097 1.796606 3.564751 18 O 7.063136 5.575936 4.003981 2.866388 1.406313 19 O 5.411360 4.579670 4.234350 3.903320 1.403674 16 17 18 19 16 H 0.000000 17 H 3.758478 0.000000 18 O 2.866684 4.003267 0.000000 19 O 3.903433 4.233843 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229134 0.6449617 0.6273649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2013894241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914766314821E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-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 0.000548817 -0.000008736 -0.000799018 2 6 0.000548701 0.000008348 -0.000798896 3 6 0.000247927 -0.000005260 -0.000269130 4 6 -0.000149178 0.000011136 0.000406293 5 6 -0.000149110 -0.000011063 0.000406336 6 6 0.000248072 0.000005103 -0.000269115 7 6 0.000831646 0.000078854 -0.001352456 8 6 0.000831322 -0.000079445 -0.001351967 9 1 0.000024451 -0.000000817 -0.000032354 10 1 -0.000043025 -0.000002347 0.000074305 11 1 -0.000043018 0.000002367 0.000074313 12 1 0.000024472 0.000000802 -0.000032349 13 1 0.000075130 0.000010736 -0.000146202 14 1 0.000072826 -0.000021315 -0.000108702 15 16 -0.001400060 -0.000001802 0.002358488 16 1 0.000072859 0.000021265 -0.000108765 17 1 0.000075093 -0.000010794 -0.000146144 18 8 -0.000364588 0.000001156 0.000659102 19 8 -0.001452335 0.000001811 0.001436262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358488 RMS 0.000591515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996472 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12961 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744591 -0.744403 -0.752080 2 6 0 0.744428 0.744006 -0.752357 3 6 0 1.874084 1.416352 -0.088013 4 6 0 2.888924 0.729268 0.470436 5 6 0 2.889111 -0.728737 0.470660 6 6 0 1.874437 -1.416254 -0.087558 7 6 0 -0.231509 -1.475842 -1.318435 8 6 0 -0.231791 1.475021 -1.319056 9 1 0 1.852734 2.506463 -0.080612 10 1 0 3.731357 1.229746 0.946314 11 1 0 3.731682 -1.228852 0.946676 12 1 0 1.853367 -2.506367 -0.079821 13 1 0 -0.244771 -2.556743 -1.299996 14 1 0 -1.061529 1.062341 -1.876843 15 16 0 -1.932394 -0.000069 0.559173 16 1 0 -1.061381 -1.063548 -1.876307 17 1 0 -0.245289 2.555926 -1.301025 18 8 0 -3.131843 0.000098 -0.174848 19 8 0 -1.461354 0.000547 1.881432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490105 3.783154 4.218966 3.673867 8 C 2.490106 1.344818 2.440004 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129734 3.441584 10 H 3.962648 3.470327 2.134038 1.089327 2.184327 11 H 3.470328 3.962646 3.393870 2.184326 1.089326 12 H 2.187655 3.499568 3.922783 3.441584 2.129733 13 H 2.136264 3.489035 4.663039 4.873637 4.037083 14 H 2.791324 2.151114 3.455874 4.607248 4.932169 15 S 3.072405 3.072318 4.112710 4.876978 4.877059 16 H 2.151111 2.791319 4.238497 4.932170 4.607249 17 H 3.489036 2.136266 2.694767 4.037083 4.873638 18 O 3.989263 3.989034 5.203136 6.098993 6.099161 19 O 3.515185 3.514975 4.124120 4.631075 4.631271 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950863 0.000000 9 H 3.922783 4.662084 2.634931 0.000000 10 H 3.393871 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662086 5.012831 4.305618 13 H 2.694766 1.081139 4.031830 5.614488 5.932369 14 H 4.238499 2.728209 1.081618 3.715490 5.565070 15 S 4.112883 2.931949 2.931840 4.584673 5.808649 16 H 3.455872 1.081617 2.728202 4.945864 6.016372 17 H 4.663041 4.031829 1.081139 2.427664 4.756364 18 O 5.203510 3.449366 3.448900 5.580031 7.062050 19 O 4.124530 3.732477 3.732160 4.594824 5.417529 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756365 2.427663 0.000000 14 H 6.016369 4.945866 3.754679 0.000000 15 S 5.808772 4.584958 3.583457 2.796658 0.000000 16 H 5.565071 3.715488 1.796835 2.125889 2.796644 17 H 5.932369 5.614491 5.112669 1.796834 3.583263 18 O 7.062302 5.580656 4.017285 2.882941 1.406223 19 O 5.417824 4.595488 4.259259 3.925799 1.403655 16 17 18 19 16 H 0.000000 17 H 3.754670 0.000000 18 O 2.883248 4.016556 0.000000 19 O 3.925924 4.258733 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112099 0.6419367 0.6261490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8931021461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941203165422E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515738 -0.000007469 -0.000749757 2 6 0.000515612 0.000007091 -0.000749618 3 6 0.000237106 -0.000007445 -0.000261389 4 6 -0.000146927 0.000011624 0.000374138 5 6 -0.000146863 -0.000011561 0.000374181 6 6 0.000237253 0.000007291 -0.000261382 7 6 0.000762210 0.000065205 -0.001225306 8 6 0.000761841 -0.000065759 -0.001224777 9 1 0.000023915 -0.000001081 -0.000031942 10 1 -0.000041848 -0.000002371 0.000068496 11 1 -0.000041842 0.000002390 0.000068505 12 1 0.000023935 0.000001067 -0.000031937 13 1 0.000068014 0.000008670 -0.000129140 14 1 0.000067633 -0.000017401 -0.000101287 15 16 -0.001245474 -0.000001912 0.002156575 16 1 0.000067669 0.000017352 -0.000101349 17 1 0.000067970 -0.000008721 -0.000129076 18 8 -0.000329163 0.000001200 0.000614384 19 8 -0.001396778 0.000001831 0.001340683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156575 RMS 0.000544920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247650 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37391 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749929 -0.744415 -0.759917 2 6 0 0.749765 0.744014 -0.760193 3 6 0 1.876447 1.416407 -0.090832 4 6 0 2.887506 0.729289 0.474371 5 6 0 2.887694 -0.728757 0.474596 6 6 0 1.876801 -1.416310 -0.090377 7 6 0 -0.223653 -1.475235 -1.331122 8 6 0 -0.223938 1.474408 -1.331737 9 1 0 1.855668 2.506528 -0.084676 10 1 0 3.727091 1.229722 0.955296 11 1 0 3.727417 -1.228826 0.955658 12 1 0 1.856304 -2.506435 -0.083885 13 1 0 -0.236495 -2.556101 -1.315632 14 1 0 -1.053288 1.060039 -1.888787 15 16 0 -1.937178 -0.000077 0.567504 16 1 0 -1.053135 -1.061252 -1.888259 17 1 0 -0.237019 2.555278 -1.316652 18 8 0 -3.134375 0.000108 -0.170082 19 8 0 -1.472386 0.000562 1.891986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874806 2.468665 1.346784 0.000000 5 C 2.468665 2.874804 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489692 3.782899 4.218891 3.674007 8 C 2.489693 1.344706 2.440251 3.674005 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136365 3.488837 4.663204 4.874144 4.037903 14 H 2.789622 2.150487 3.455862 4.606927 4.931197 15 S 3.088144 3.088059 4.121112 4.880392 4.880471 16 H 2.150484 2.789618 4.236978 4.931198 4.606926 17 H 3.488838 2.136367 2.695626 4.037903 4.874144 18 O 3.998754 3.998520 5.207736 6.100006 6.100178 19 O 3.539247 3.539029 4.141360 4.642126 4.642327 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782899 2.949643 0.000000 9 H 3.922900 4.661721 2.635374 0.000000 10 H 3.393890 5.305928 4.571763 2.492790 0.000000 11 H 2.134038 4.571765 5.305926 4.305649 2.458548 12 H 1.090337 2.635374 4.661722 5.012963 4.305648 13 H 2.695625 1.081054 4.030561 5.614501 5.932924 14 H 4.236980 2.725233 1.081586 3.716070 5.565036 15 S 4.121281 2.952463 2.952357 4.592831 5.809194 16 H 3.455861 1.081584 2.725226 4.943997 6.015391 17 H 4.663206 4.030561 1.081054 2.428884 4.757416 18 O 5.208116 3.463662 3.463184 5.584798 7.061030 19 O 4.141780 3.758422 3.758089 4.611183 5.424278 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757417 2.428884 0.000000 14 H 6.015389 4.943999 3.751283 0.000000 15 S 5.809314 4.593108 3.601636 2.817529 0.000000 16 H 5.565036 3.716067 1.797047 2.121291 2.817516 17 H 5.932924 5.614503 5.111379 1.797046 3.601447 18 O 7.061286 5.585433 4.030409 2.899711 1.406169 19 O 5.424579 4.611863 4.284013 3.948718 1.403668 16 17 18 19 16 H 0.000000 17 H 3.751275 0.000000 18 O 2.900030 4.029663 0.000000 19 O 3.948857 4.283463 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996277 0.6389242 0.6249174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5854634660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965619403536E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483110 -0.000006578 -0.000700199 2 6 0.000482971 0.000006215 -0.000700040 3 6 0.000224941 -0.000009122 -0.000249735 4 6 -0.000141492 0.000011852 0.000340858 5 6 -0.000141429 -0.000011801 0.000340902 6 6 0.000225094 0.000008971 -0.000249737 7 6 0.000702209 0.000053524 -0.001115235 8 6 0.000701807 -0.000054042 -0.001114683 9 1 0.000022994 -0.000001291 -0.000030712 10 1 -0.000040144 -0.000002365 0.000062548 11 1 -0.000040142 0.000002380 0.000062559 12 1 0.000023009 0.000001277 -0.000030708 13 1 0.000062096 0.000006989 -0.000114945 14 1 0.000063117 -0.000014152 -0.000094652 15 16 -0.001122691 -0.000002019 0.001986539 16 1 0.000063157 0.000014105 -0.000094716 17 1 0.000062051 -0.000007036 -0.000114882 18 8 -0.000294311 0.000001236 0.000565438 19 8 -0.001336349 0.000001858 0.001251400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986539 RMS 0.000503725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516501 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61822 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755318 -0.744426 -0.767814 2 6 0 0.755152 0.744020 -0.768088 3 6 0 1.878844 1.416453 -0.093732 4 6 0 2.886061 0.729306 0.478239 5 6 0 2.886249 -0.728774 0.478464 6 6 0 1.879200 -1.416358 -0.093276 7 6 0 -0.215813 -1.474703 -1.343629 8 6 0 -0.216103 1.473870 -1.344238 9 1 0 1.858681 2.506586 -0.088861 10 1 0 3.722762 1.229701 0.964194 11 1 0 3.723089 -1.228802 0.964558 12 1 0 1.859321 -2.506494 -0.088069 13 1 0 -0.228296 -2.555529 -1.330726 14 1 0 -1.044953 1.057991 -1.900848 15 16 0 -1.941872 -0.000086 0.575811 16 1 0 -1.044794 -1.059210 -1.900329 17 1 0 -0.228827 2.554698 -1.331737 18 8 0 -3.136811 0.000119 -0.165372 19 8 0 -1.483759 0.000579 1.902656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344605 2.489328 3.782673 4.218825 3.674129 8 C 2.489329 1.344606 2.440464 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962669 3.393905 2.184333 1.089319 12 H 2.187638 3.499637 3.923000 3.441701 2.129749 13 H 2.136460 3.488661 4.663350 4.874599 4.038638 14 H 2.788090 2.149906 3.455828 4.606621 4.930315 15 S 3.103901 3.103820 4.129496 4.883694 4.883771 16 H 2.149903 2.788085 4.235606 4.930315 4.606620 17 H 3.488663 2.136462 2.696393 4.038638 4.874600 18 O 4.008235 4.007995 5.212286 6.100896 6.101071 19 O 3.563693 3.563468 4.159010 4.653529 4.653735 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948573 0.000000 9 H 3.923000 4.661398 2.635755 0.000000 10 H 3.393906 5.305867 4.571995 2.492821 0.000000 11 H 2.134039 4.571996 5.305866 4.305674 2.458503 12 H 1.090329 2.635755 4.661399 5.013080 4.305674 13 H 2.696392 1.080975 4.029440 5.614509 5.933421 14 H 4.235609 2.722591 1.081555 3.716560 5.564985 15 S 4.129660 2.972882 2.972779 4.601022 5.809587 16 H 3.455826 1.081554 2.722584 4.942316 6.014500 17 H 4.663352 4.029440 1.080976 2.429969 4.758359 18 O 5.212674 3.477875 3.477384 5.589559 7.059854 19 O 4.159441 3.784509 3.784159 4.627971 5.431328 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758359 2.429968 0.000000 14 H 6.014499 4.942319 3.748265 0.000000 15 S 5.809703 4.601291 3.619602 2.838632 0.000000 16 H 5.564985 3.716558 1.797244 2.117201 2.838620 17 H 5.933421 5.614511 5.110228 1.797243 3.619418 18 O 7.060115 5.590207 4.043371 2.916649 1.406140 19 O 5.431636 4.628669 4.308670 3.972067 1.403704 16 17 18 19 16 H 0.000000 17 H 3.748258 0.000000 18 O 2.916983 4.042605 0.000000 19 O 3.972221 4.308095 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881710 0.6359214 0.6236671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2785528793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988220180830E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451633 -0.000005965 -0.000651701 2 6 0.000451490 0.000005610 -0.000651538 3 6 0.000211946 -0.000010296 -0.000235622 4 6 -0.000133612 0.000011805 0.000307646 5 6 -0.000133554 -0.000011763 0.000307689 6 6 0.000212095 0.000010151 -0.000235636 7 6 0.000650181 0.000043889 -0.001019775 8 6 0.000649745 -0.000044379 -0.001019188 9 1 0.000021800 -0.000001434 -0.000028943 10 1 -0.000038055 -0.000002326 0.000056680 11 1 -0.000038051 0.000002343 0.000056690 12 1 0.000021821 0.000001420 -0.000028940 13 1 0.000057129 0.000005648 -0.000103100 14 1 0.000059215 -0.000011497 -0.000088747 15 16 -0.001025424 -0.000002124 0.001842622 16 1 0.000059256 0.000011451 -0.000088809 17 1 0.000057076 -0.000005690 -0.000103027 18 8 -0.000260702 0.000001277 0.000514847 19 8 -0.001273988 0.000001879 0.001168853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842622 RMS 0.000467222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770249 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86253 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760739 -0.744434 -0.775730 2 6 0 0.760571 0.744024 -0.776002 3 6 0 1.881260 1.416492 -0.096674 4 6 0 2.884615 0.729322 0.482000 5 6 0 2.884805 -0.728789 0.482225 6 6 0 1.881618 -1.416398 -0.096219 7 6 0 -0.207973 -1.474241 -1.355988 8 6 0 -0.208268 1.473401 -1.356589 9 1 0 1.861733 2.506634 -0.093083 10 1 0 3.718424 1.229682 0.972928 11 1 0 3.718752 -1.228781 0.973294 12 1 0 1.862375 -2.506545 -0.092290 13 1 0 -0.220137 -2.555022 -1.345373 14 1 0 -1.036505 1.056169 -1.913043 15 16 0 -1.946524 -0.000097 0.584132 16 1 0 -1.036341 -1.057395 -1.912534 17 1 0 -0.220676 2.554184 -1.346373 18 8 0 -3.139130 0.000131 -0.160774 19 8 0 -1.495423 0.000597 1.913428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874838 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218766 3.674234 8 C 2.489008 1.344515 2.440646 3.674234 4.218765 9 H 3.499662 2.187631 1.090323 2.129753 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187630 3.499662 3.923084 3.441746 2.129752 13 H 2.136549 3.488507 4.663479 4.875008 4.039296 14 H 2.786708 2.149367 3.455775 4.606327 4.929509 15 S 3.119702 3.119623 4.137892 4.886962 4.887036 16 H 2.149364 2.786702 4.234366 4.929508 4.606326 17 H 3.488508 2.136551 2.697078 4.039295 4.875008 18 O 4.017652 4.017406 5.216752 6.101671 6.101850 19 O 3.588441 3.588207 4.176991 4.665272 4.665484 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947642 0.000000 9 H 3.923084 4.661113 2.636081 0.000000 10 H 3.393917 5.305812 4.572194 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 2.697077 1.080902 4.028456 5.614515 5.933867 14 H 4.234369 2.720248 1.081527 3.716973 5.564916 15 S 4.138050 2.993281 2.993180 4.609245 5.809919 16 H 3.455773 1.081526 2.720240 4.940804 6.013685 17 H 4.663481 4.028457 1.080903 2.430931 4.759199 18 O 5.217148 3.491990 3.491483 5.594263 7.058550 19 O 4.177435 3.810742 3.810372 4.645084 5.438694 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759200 2.430931 0.000000 14 H 6.013685 4.940807 3.745585 0.000000 15 S 5.810032 4.609506 3.637450 2.860020 0.000000 16 H 5.564915 3.716972 1.797428 2.113564 2.860010 17 H 5.933867 5.614517 5.109207 1.797426 3.637273 18 O 7.058816 5.594924 4.056181 2.933716 1.406127 19 O 5.439011 4.645801 4.333281 3.995837 1.403753 16 17 18 19 16 H 0.000000 17 H 3.745578 0.000000 18 O 2.934067 4.055392 0.000000 19 O 3.996009 4.332677 2.646524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768436 0.6329252 0.6223955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9724140214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100919106290E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421798 -0.000005577 -0.000605356 2 6 0.000421655 0.000005235 -0.000605191 3 6 0.000198700 -0.000011026 -0.000220349 4 6 -0.000124081 0.000011532 0.000275515 5 6 -0.000124023 -0.000011495 0.000275548 6 6 0.000198846 0.000010888 -0.000220368 7 6 0.000604909 0.000036112 -0.000936722 8 6 0.000604436 -0.000036581 -0.000936097 9 1 0.000020432 -0.000001508 -0.000026866 10 1 -0.000035712 -0.000002264 0.000051056 11 1 -0.000035707 0.000002279 0.000051062 12 1 0.000020458 0.000001495 -0.000026866 13 1 0.000052910 0.000004588 -0.000093141 14 1 0.000055844 -0.000009344 -0.000083473 15 16 -0.000948150 -0.000002233 0.001719832 16 1 0.000055891 0.000009300 -0.000083544 17 1 0.000052849 -0.000004627 -0.000093063 18 8 -0.000228841 0.000001320 0.000464887 19 8 -0.001212214 0.000001906 0.001093136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719832 RMS 0.000434852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991801 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10685 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766178 -0.744440 -0.783632 2 6 0 0.766008 0.744027 -0.783901 3 6 0 1.883683 1.416523 -0.099629 4 6 0 2.883196 0.729336 0.485620 5 6 0 2.883386 -0.728802 0.485846 6 6 0 1.884043 -1.416432 -0.099174 7 6 0 -0.200117 -1.473840 -1.368223 8 6 0 -0.200419 1.472994 -1.368815 9 1 0 1.864789 2.506674 -0.097275 10 1 0 3.714122 1.229666 0.981432 11 1 0 3.714451 -1.228761 0.981800 12 1 0 1.865435 -2.506587 -0.096483 13 1 0 -0.211992 -2.554575 -1.359646 14 1 0 -1.027932 1.054548 -1.925384 15 16 0 -1.951175 -0.000108 0.592493 16 1 0 -1.027759 -1.055780 -1.924887 17 1 0 -0.212541 2.553730 -1.360633 18 8 0 -3.141318 0.000145 -0.156332 19 8 0 -1.507339 0.000616 1.924290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874853 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218713 3.674322 8 C 2.488727 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187625 1.090317 2.129754 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.136632 3.488372 4.663595 4.875373 4.039882 14 H 2.785460 2.148866 3.455706 4.606041 4.928770 15 S 3.135563 3.135487 4.146325 4.890261 4.890332 16 H 2.148862 2.785454 4.233243 4.928768 4.606040 17 H 3.488373 2.136634 2.697689 4.039882 4.875373 18 O 4.026964 4.026711 5.221109 6.102343 6.102525 19 O 3.613424 3.613180 4.195244 4.677350 4.677568 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782295 2.946833 0.000000 9 H 3.923154 4.660862 2.636360 0.000000 10 H 3.393926 5.305761 4.572364 2.492869 0.000000 11 H 2.134038 4.572365 5.305759 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 2.697689 1.080834 4.027596 5.614520 5.934265 14 H 4.233247 2.718170 1.081500 3.717322 5.564829 15 S 4.146477 3.013718 3.013620 4.617501 5.810267 16 H 3.455704 1.081499 2.718162 4.939441 6.012936 17 H 4.663596 4.027596 1.080835 2.431787 4.759948 18 O 5.221514 3.505991 3.505465 5.598865 7.057145 19 O 4.195701 3.837121 3.836728 4.662435 5.446394 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759948 2.431787 0.000000 14 H 6.012937 4.939446 3.743205 0.000000 15 S 5.810376 4.617752 3.655257 2.881732 0.000000 16 H 5.564828 3.717321 1.797598 2.110328 2.881725 17 H 5.934265 5.614523 5.108305 1.797596 3.655084 18 O 7.057417 5.599541 4.068846 2.950883 1.406123 19 O 5.446719 4.663174 4.357885 4.020024 1.403807 16 17 18 19 16 H 0.000000 17 H 3.743197 0.000000 18 O 2.951253 4.068031 0.000000 19 O 4.020216 4.357249 2.645539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656505 0.6299329 0.6211000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6670807462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102870201170E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393971 -0.000005355 -0.000561905 2 6 0.000393818 0.000005022 -0.000561719 3 6 0.000185696 -0.000011393 -0.000205005 4 6 -0.000113627 0.000011077 0.000245264 5 6 -0.000113569 -0.000011047 0.000245295 6 6 0.000185854 0.000011260 -0.000205038 7 6 0.000565359 0.000029916 -0.000864202 8 6 0.000564851 -0.000030358 -0.000863550 9 1 0.000019001 -0.000001523 -0.000024681 10 1 -0.000033237 -0.000002182 0.000045790 11 1 -0.000033233 0.000002195 0.000045797 12 1 0.000019023 0.000001511 -0.000024682 13 1 0.000049286 0.000003752 -0.000084701 14 1 0.000052924 -0.000007602 -0.000078743 15 16 -0.000886084 -0.000002349 0.001613931 16 1 0.000052974 0.000007559 -0.000078814 17 1 0.000049224 -0.000003788 -0.000084621 18 8 -0.000199257 0.000001363 0.000417318 19 8 -0.001152974 0.000001941 0.001024269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613931 RMS 0.000406146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165780 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35116 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771625 -0.744445 -0.791493 2 6 0 0.771452 0.744027 -0.791760 3 6 0 1.886105 1.416548 -0.102574 4 6 0 2.881823 0.729348 0.489076 5 6 0 2.882014 -0.728814 0.489303 6 6 0 1.886467 -1.416459 -0.102119 7 6 0 -0.192238 -1.473493 -1.380351 8 6 0 -0.192547 1.472641 -1.380934 9 1 0 1.867824 2.506706 -0.101391 10 1 0 3.709895 1.229651 0.989660 11 1 0 3.710225 -1.228744 0.990029 12 1 0 1.868473 -2.506621 -0.100599 13 1 0 -0.203841 -2.554181 -1.373602 14 1 0 -1.019221 1.053103 -1.937877 15 16 0 -1.955853 -0.000121 0.600914 16 1 0 -1.019040 -1.054342 -1.937393 17 1 0 -0.204401 2.553329 -1.374575 18 8 0 -3.143364 0.000160 -0.152076 19 8 0 -1.519481 0.000638 1.935232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346755 7 C 1.344358 2.488480 3.782137 4.218663 3.674395 8 C 2.488481 1.344358 2.440931 3.674394 4.218662 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187618 3.499696 3.923209 3.441815 2.129752 13 H 2.136710 3.488253 4.663698 4.875701 4.040406 14 H 2.784332 2.148400 3.455625 4.605764 4.928089 15 S 3.151500 3.151426 4.154814 4.893642 4.893710 16 H 2.148396 2.784326 4.232225 4.928087 4.605762 17 H 3.488255 2.136711 2.698235 4.040405 4.875701 18 O 4.036140 4.035879 5.225338 6.102923 6.103109 19 O 3.638591 3.638336 4.213724 4.689761 4.689986 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946134 0.000000 9 H 3.923209 4.660642 2.636598 0.000000 10 H 3.393931 5.305712 4.572506 2.492888 0.000000 11 H 2.134037 4.572507 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660642 5.013327 4.305720 13 H 2.698234 1.080771 4.026844 5.614525 5.934620 14 H 4.232229 2.716326 1.081475 3.717616 5.564726 15 S 4.154959 3.034234 3.034138 4.625788 5.810693 16 H 3.455623 1.081473 2.716318 4.938213 6.012245 17 H 4.663699 4.026845 1.080772 2.432547 4.760613 18 O 5.225754 3.519866 3.519319 5.603333 7.055662 19 O 4.214196 3.863643 3.863225 4.679963 5.454443 11 12 13 14 15 11 H 0.000000 12 H 2.492887 0.000000 13 H 4.760614 2.432547 0.000000 14 H 6.012247 4.938219 3.741089 0.000000 15 S 5.810796 4.626027 3.673074 2.903794 0.000000 16 H 5.564724 3.717614 1.797756 2.107446 2.903791 17 H 5.934620 5.614527 5.107510 1.797754 3.672907 18 O 7.055939 5.604026 4.081369 2.968124 1.406121 19 O 5.454779 4.680726 4.382509 4.044617 1.403861 16 17 18 19 16 H 0.000000 17 H 3.741082 0.000000 18 O 2.968515 4.080524 0.000000 19 O 4.044830 4.381837 2.644589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545978 0.6269421 0.6197780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3625936156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690950873E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368390 -0.000005243 -0.000521891 2 6 0.000368230 0.000004921 -0.000521694 3 6 0.000173320 -0.000011476 -0.000190275 4 6 -0.000102845 0.000010494 0.000217378 5 6 -0.000102787 -0.000010470 0.000217403 6 6 0.000173483 0.000011349 -0.000190320 7 6 0.000530655 0.000025006 -0.000800629 8 6 0.000530120 -0.000025425 -0.000799951 9 1 0.000017580 -0.000001493 -0.000022533 10 1 -0.000030749 -0.000002085 0.000040975 11 1 -0.000030745 0.000002096 0.000040982 12 1 0.000017603 0.000001483 -0.000022535 13 1 0.000046152 0.000003089 -0.000077496 14 1 0.000050386 -0.000006189 -0.000074472 15 16 -0.000835436 -0.000002472 0.001521605 16 1 0.000050439 0.000006147 -0.000074544 17 1 0.000046086 -0.000003123 -0.000077414 18 8 -0.000172236 0.000001408 0.000373419 19 8 -0.001097647 0.000001983 0.000961991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521605 RMS 0.000380707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59547 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777071 -0.744448 -0.799296 2 6 0 0.776895 0.744026 -0.799561 3 6 0 1.888519 1.416567 -0.105494 4 6 0 2.880513 0.729359 0.492354 5 6 0 2.880705 -0.728825 0.492580 6 6 0 1.888884 -1.416480 -0.105040 7 6 0 -0.184329 -1.473195 -1.392383 8 6 0 -0.184646 1.472336 -1.392954 9 1 0 1.870820 2.506731 -0.105399 10 1 0 3.705770 1.229637 0.997579 11 1 0 3.706101 -1.228727 0.997950 12 1 0 1.871474 -2.506648 -0.104608 13 1 0 -0.195674 -2.553835 -1.387280 14 1 0 -1.010368 1.051816 -1.950522 15 16 0 -1.960578 -0.000136 0.609405 16 1 0 -1.010178 -1.053062 -1.950052 17 1 0 -0.196245 2.552976 -1.388238 18 8 0 -3.145262 0.000176 -0.148023 19 8 0 -1.531830 0.000661 1.946246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488264 3.781998 4.218617 3.674453 8 C 2.488265 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187615 1.090307 2.129751 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962706 3.393932 2.184336 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136782 3.488150 4.663789 4.875993 4.040872 14 H 2.783312 2.147966 3.455535 4.605494 4.927462 15 S 3.167517 3.167447 4.163373 4.897145 4.897209 16 H 2.147962 2.783305 4.231301 4.927459 4.605491 17 H 3.488152 2.136783 2.698722 4.040871 4.875993 18 O 4.045161 4.044890 5.229429 6.103422 6.103613 19 O 3.663908 3.663640 4.232401 4.702507 4.702740 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923253 4.660447 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572625 5.305664 4.305726 2.458364 12 H 1.090306 2.636800 4.660448 5.013378 4.305726 13 H 2.698721 1.080712 4.026190 5.614529 5.934937 14 H 4.231307 2.714690 1.081451 3.717862 5.564609 15 S 4.163511 3.054852 3.054759 4.634106 5.811241 16 H 3.455532 1.081450 2.714682 4.937106 6.011606 17 H 4.663791 4.026191 1.080713 2.433222 4.761204 18 O 5.229856 3.533608 3.533038 5.607648 7.054121 19 O 4.232889 3.890303 3.889858 4.697623 5.462857 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761205 2.433223 0.000000 14 H 6.011609 4.937112 3.739210 0.000000 15 S 5.811338 4.634332 3.690937 2.926214 0.000000 16 H 5.564608 3.717861 1.797901 2.104879 2.926214 17 H 5.934937 5.614531 5.106811 1.797899 3.690776 18 O 7.054405 5.608359 4.093752 2.985418 1.406120 19 O 5.463203 4.698412 4.407172 4.069601 1.403913 16 17 18 19 16 H 0.000000 17 H 3.739202 0.000000 18 O 2.985834 4.092874 0.000000 19 O 4.069839 4.406459 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436926 0.6239514 0.6184275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0590096185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395734339E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345162 -0.000005204 -0.000485559 2 6 0.000344999 0.000004892 -0.000485351 3 6 0.000161857 -0.000011355 -0.000176658 4 6 -0.000092226 0.000009828 0.000192153 5 6 -0.000092168 -0.000009810 0.000192170 6 6 0.000162023 0.000011232 -0.000176712 7 6 0.000500101 0.000021126 -0.000744717 8 6 0.000499537 -0.000021524 -0.000744015 9 1 0.000016229 -0.000001437 -0.000020514 10 1 -0.000028338 -0.000001980 0.000036649 11 1 -0.000028335 0.000001991 0.000036655 12 1 0.000016252 0.000001426 -0.000020518 13 1 0.000043415 0.000002564 -0.000071301 14 1 0.000048164 -0.000005044 -0.000070585 15 16 -0.000793260 -0.000002611 0.001440278 16 1 0.000048219 0.000005004 -0.000070659 17 1 0.000043346 -0.000002595 -0.000071216 18 8 -0.000147939 0.000001461 0.000333953 19 8 -0.001047038 0.000002034 0.000905946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440278 RMS 0.000358183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380972 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83978 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782512 -0.744450 -0.807030 2 6 0 0.782333 0.744023 -0.807291 3 6 0 1.890924 1.416582 -0.108381 4 6 0 2.879278 0.729369 0.495444 5 6 0 2.879471 -0.728834 0.495671 6 6 0 1.891292 -1.416497 -0.107928 7 6 0 -0.176388 -1.472939 -1.404324 8 6 0 -0.176714 1.472073 -1.404883 9 1 0 1.873768 2.506749 -0.109283 10 1 0 3.701767 1.229624 1.005174 11 1 0 3.702099 -1.228712 1.005546 12 1 0 1.874426 -2.506668 -0.108492 13 1 0 -0.187484 -2.553532 -1.400710 14 1 0 -1.001376 1.050669 -1.963309 15 16 0 -1.965363 -0.000153 0.617969 16 1 0 -1.001175 -1.051922 -1.962854 17 1 0 -0.188069 2.552665 -1.401651 18 8 0 -3.147014 0.000195 -0.144177 19 8 0 -1.544375 0.000687 1.957323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962713 3.393931 2.184335 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136849 3.488060 4.663871 4.876255 4.041287 14 H 2.782389 2.147563 3.455437 4.605233 4.926884 15 S 3.183618 3.183552 4.172011 4.900792 4.900852 16 H 2.147559 2.782382 4.230463 4.926880 4.605230 17 H 3.488062 2.136850 2.699156 4.041286 4.876255 18 O 4.054016 4.053735 5.233378 6.103851 6.104048 19 O 3.689348 3.689067 4.251256 4.715588 4.715829 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945011 0.000000 9 H 3.923285 4.660277 2.636970 0.000000 10 H 3.393932 5.305621 4.572721 2.492918 0.000000 11 H 2.134037 4.572722 5.305620 4.305730 2.458337 12 H 1.090302 2.636971 4.660277 5.013416 4.305729 13 H 2.699156 1.080656 4.025621 5.614533 5.935219 14 H 4.230469 2.713238 1.081428 3.718068 5.564483 15 S 4.172139 3.075581 3.075491 4.642454 5.811940 16 H 3.455435 1.081427 2.713230 4.936108 6.011016 17 H 4.663873 4.025622 1.080657 2.433823 4.761730 18 O 5.233818 3.547211 3.546616 5.611798 7.052539 19 O 4.251762 3.917095 3.916619 4.715391 5.471644 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761731 2.433824 0.000000 14 H 6.011020 4.936114 3.737539 0.000000 15 S 5.812031 4.642666 3.708863 2.948982 0.000000 16 H 5.564481 3.718068 1.798035 2.102591 2.948987 17 H 5.935219 5.614534 5.106197 1.798033 3.708708 18 O 7.052831 5.612530 4.105997 3.002749 1.406116 19 O 5.472001 4.716208 4.431881 4.094957 1.403959 16 17 18 19 16 H 0.000000 17 H 3.737531 0.000000 18 O 3.003191 4.105082 0.000000 19 O 4.095222 4.431125 2.642868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329427 0.6209598 0.6170470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7564055222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997665270E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324291 -0.000005211 -0.000452943 2 6 0.000324122 0.000004908 -0.000452722 3 6 0.000151479 -0.000011095 -0.000164402 4 6 -0.000082140 0.000009146 0.000169689 5 6 -0.000082083 -0.000009133 0.000169702 6 6 0.000151650 0.000010978 -0.000164468 7 6 0.000473091 0.000018074 -0.000695421 8 6 0.000472502 -0.000018451 -0.000694697 9 1 0.000014990 -0.000001362 -0.000018691 10 1 -0.000026063 -0.000001873 0.000032812 11 1 -0.000026060 0.000001883 0.000032817 12 1 0.000015013 0.000001352 -0.000018696 13 1 0.000041008 0.000002142 -0.000065931 14 1 0.000046211 -0.000004112 -0.000067023 15 16 -0.000757366 -0.000002762 0.001368080 16 1 0.000046269 0.000004073 -0.000067098 17 1 0.000040936 -0.000002171 -0.000065843 18 8 -0.000126375 0.000001520 0.000299223 19 8 -0.001001476 0.000002095 0.000855612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368080 RMS 0.000338253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437278 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08409 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787946 -0.744451 -0.814688 2 6 0 0.787764 0.744020 -0.814945 3 6 0 1.893320 1.416592 -0.111233 4 6 0 2.878125 0.729377 0.498347 5 6 0 2.878319 -0.728842 0.498574 6 6 0 1.893691 -1.416509 -0.110782 7 6 0 -0.168416 -1.472719 -1.416175 8 6 0 -0.168753 1.471846 -1.416721 9 1 0 1.876663 2.506761 -0.113037 10 1 0 3.697899 1.229613 1.012442 11 1 0 3.698232 -1.228698 1.012815 12 1 0 1.877327 -2.506682 -0.112248 13 1 0 -0.179272 -2.553266 -1.413912 14 1 0 -0.992248 1.049645 -1.976225 15 16 0 -1.970213 -0.000172 0.626604 16 1 0 -0.992036 -1.050906 -1.975787 17 1 0 -0.179872 2.552392 -1.414833 18 8 0 -3.148621 0.000215 -0.140534 19 8 0 -1.557109 0.000715 1.968454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487908 3.781765 4.218535 3.674536 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499714 2.187609 1.090298 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923307 3.441875 2.129743 13 H 2.136911 3.487981 4.663944 4.876490 4.041656 14 H 2.781554 2.147189 3.455336 4.604982 4.926351 15 S 3.199800 3.199738 4.180730 4.904597 4.904652 16 H 2.147185 2.781546 4.229702 4.926347 4.604979 17 H 3.487982 2.136913 2.699544 4.041656 4.876490 18 O 4.062705 4.062413 5.237189 6.104220 6.104423 19 O 3.714895 3.714599 4.270278 4.729002 4.729252 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660126 2.637114 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134037 4.572801 5.305578 4.305730 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305729 13 H 2.699544 1.080604 4.025126 5.614536 5.935471 14 H 4.229709 2.711950 1.081408 3.718240 5.564350 15 S 4.180849 3.096419 3.096332 4.650832 5.812807 16 H 3.455333 1.081406 2.711942 4.935207 6.010471 17 H 4.663945 4.025127 1.080605 2.434357 4.762196 18 O 5.237642 3.560676 3.560051 5.615782 7.050929 19 O 4.270804 3.944007 3.943498 4.733251 5.480808 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762197 2.434358 0.000000 14 H 6.010475 4.935214 3.736053 0.000000 15 S 5.812891 4.651028 3.726857 2.972078 0.000000 16 H 5.564348 3.718239 1.798158 2.100551 2.972088 17 H 5.935470 5.614537 5.105658 1.798156 3.726710 18 O 7.051229 5.616536 4.118105 3.020101 1.406110 19 O 5.481178 4.734101 4.456641 4.120658 1.404001 16 17 18 19 16 H 0.000000 17 H 3.736046 0.000000 18 O 3.020574 4.117149 0.000000 19 O 4.120953 4.455836 2.642109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223558 0.6179672 0.6156352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4548729982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508572516E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305694 -0.000005243 -0.000423913 2 6 0.000305523 0.000004949 -0.000423681 3 6 0.000142246 -0.000010756 -0.000153594 4 6 -0.000072820 0.000008482 0.000149922 5 6 -0.000072762 -0.000008473 0.000149927 6 6 0.000142422 0.000010643 -0.000153670 7 6 0.000449137 0.000015673 -0.000651847 8 6 0.000448520 -0.000016032 -0.000651099 9 1 0.000013880 -0.000001284 -0.000017083 10 1 -0.000023967 -0.000001767 0.000029448 11 1 -0.000023965 0.000001776 0.000029452 12 1 0.000013904 0.000001274 -0.000017090 13 1 0.000038876 0.000001803 -0.000061255 14 1 0.000044480 -0.000003354 -0.000063741 15 16 -0.000726196 -0.000002930 0.001303572 16 1 0.000044540 0.000003317 -0.000063819 17 1 0.000038800 -0.000001831 -0.000061163 18 8 -0.000107430 0.000001587 0.000269178 19 8 -0.000960881 0.000002166 0.000810456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303572 RMS 0.000320614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32840 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793373 -0.744451 -0.822269 2 6 0 0.793186 0.744014 -0.822522 3 6 0 1.895708 1.416598 -0.114052 4 6 0 2.877057 0.729385 0.501066 5 6 0 2.877252 -0.728849 0.501293 6 6 0 1.896082 -1.416517 -0.113601 7 6 0 -0.160417 -1.472530 -1.427937 8 6 0 -0.160764 1.471651 -1.428469 9 1 0 1.879509 2.506768 -0.116667 10 1 0 3.694168 1.229602 1.019389 11 1 0 3.694503 -1.228685 1.019764 12 1 0 1.880177 -2.506691 -0.115879 13 1 0 -0.171039 -2.553033 -1.426899 14 1 0 -0.982994 1.048732 -1.989252 15 16 0 -1.975127 -0.000193 0.635305 16 1 0 -0.982770 -1.050000 -1.988831 17 1 0 -0.171655 2.552152 -1.427800 18 8 0 -3.150090 0.000238 -0.137083 19 8 0 -1.570028 0.000745 1.979632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473041 2.527221 2.833115 2.438242 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184331 1.089287 12 H 2.187606 3.499712 3.923320 3.441886 2.129738 13 H 2.136969 3.487911 4.664009 4.876700 4.041986 14 H 2.780797 2.146842 3.455232 4.604743 4.925861 15 S 3.216059 3.216001 4.189534 4.908563 4.908613 16 H 2.146837 2.780789 4.229011 4.925856 4.604739 17 H 3.487913 2.136970 2.699890 4.041985 4.876700 18 O 4.071233 4.070928 5.240867 6.104538 6.104747 19 O 3.740538 3.740227 4.289461 4.742745 4.743004 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923321 4.659993 2.637234 0.000000 10 H 3.393925 5.305539 4.572865 2.492943 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 H 2.699891 1.080555 4.024697 5.614538 5.935695 14 H 4.229019 2.710806 1.081388 3.718382 5.564214 15 S 4.189642 3.117358 3.117274 4.659241 5.813848 16 H 3.455229 1.081387 2.710797 4.934393 6.009968 17 H 4.664010 4.024698 1.080556 2.434831 4.762610 18 O 5.241336 3.574003 3.573346 5.619606 7.049300 19 O 4.290009 3.971029 3.970483 4.751202 5.490348 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762612 2.434833 0.000000 14 H 6.009973 4.934401 3.734731 0.000000 15 S 5.813924 4.659419 3.744918 2.995474 0.000000 16 H 5.564211 3.718382 1.798271 2.098732 2.995490 17 H 5.935695 5.614539 5.105184 1.798269 3.744779 18 O 7.049610 5.620385 4.130080 3.037461 1.406101 19 O 5.490731 4.752086 4.481451 4.146676 1.404038 16 17 18 19 16 H 0.000000 17 H 3.734724 0.000000 18 O 3.037968 4.129078 0.000000 19 O 4.147003 4.480593 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119390 0.6149737 0.6141914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1545144797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938985011E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289210 -0.000005276 -0.000398210 2 6 0.000289032 0.000004989 -0.000397961 3 6 0.000134150 -0.000010379 -0.000144200 4 6 -0.000064397 0.000007866 0.000132677 5 6 -0.000064343 -0.000007861 0.000132684 6 6 0.000134335 0.000010269 -0.000144291 7 6 0.000427816 0.000013790 -0.000613238 8 6 0.000427178 -0.000014129 -0.000612475 9 1 0.000012907 -0.000001206 -0.000015691 10 1 -0.000022078 -0.000001670 0.000026518 11 1 -0.000022077 0.000001676 0.000026523 12 1 0.000012928 0.000001197 -0.000015698 13 1 0.000036970 0.000001530 -0.000057154 14 1 0.000042928 -0.000002736 -0.000060705 15 16 -0.000698636 -0.000003116 0.001245653 16 1 0.000042994 0.000002702 -0.000060786 17 1 0.000036898 -0.000001555 -0.000057065 18 8 -0.000090896 0.000001663 0.000243521 19 8 -0.000924918 0.000002247 0.000769897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245653 RMS 0.000304983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508993 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57272 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798792 -0.744449 -0.829773 2 6 0 0.798602 0.744008 -0.830022 3 6 0 1.898092 1.416600 -0.116840 4 6 0 2.876074 0.729391 0.503609 5 6 0 2.876270 -0.728855 0.503836 6 6 0 1.898469 -1.416522 -0.116391 7 6 0 -0.152392 -1.472369 -1.439609 8 6 0 -0.152752 1.471482 -1.440125 9 1 0 1.882308 2.506770 -0.120184 10 1 0 3.690574 1.229592 1.026029 11 1 0 3.690910 -1.228673 1.026406 12 1 0 1.882983 -2.506697 -0.119398 13 1 0 -0.162790 -2.552828 -1.439682 14 1 0 -0.973625 1.047915 -2.002369 15 16 0 -1.980103 -0.000216 0.644064 16 1 0 -0.973387 -1.049192 -2.001968 17 1 0 -0.163424 2.551940 -1.440561 18 8 0 -3.151429 0.000262 -0.133809 19 8 0 -1.583128 0.000779 1.990846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674587 8 C 2.487633 1.344068 2.441322 3.674586 4.218464 9 H 3.499708 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962731 3.393918 2.184329 1.089282 12 H 2.187605 3.499707 3.923327 3.441894 2.129732 13 H 2.137022 3.487849 4.664066 4.876888 4.042280 14 H 2.780111 2.146520 3.455128 4.604516 4.925411 15 S 3.232389 3.232337 4.198421 4.912689 4.912733 16 H 2.146515 2.780102 4.228383 4.925405 4.604511 17 H 3.487851 2.137023 2.700200 4.042279 4.876888 18 O 4.079609 4.079291 5.244422 6.104811 6.105027 19 O 3.766272 3.765943 4.308803 4.756809 4.757079 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923328 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 H 2.700200 1.080509 4.024322 5.614538 5.935895 14 H 4.228391 2.709789 1.081370 3.718499 5.564077 15 S 4.198517 3.138384 3.138304 4.667685 5.815059 16 H 3.455125 1.081368 2.709780 4.933657 6.009505 17 H 4.664067 4.024324 1.080510 2.435253 4.762979 18 O 5.244907 3.587196 3.586504 5.623280 7.047658 19 O 4.309375 3.998148 3.997563 4.769245 5.500254 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 4.762981 2.435255 0.000000 14 H 6.009511 4.933665 3.733554 0.000000 15 S 5.815126 4.667842 3.763037 3.019137 0.000000 16 H 5.564074 3.718499 1.798375 2.097107 3.019158 17 H 5.935895 5.614539 5.104768 1.798372 3.762909 18 O 7.047977 5.624086 4.141924 3.054820 1.406090 19 O 5.500652 4.770166 4.506306 4.172980 1.404070 16 17 18 19 16 H 0.000000 17 H 3.733546 0.000000 18 O 3.055362 4.140873 0.000000 19 O 4.173342 4.505390 2.640781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016981 0.6127161 0.6119793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554389085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298144043E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274660 -0.000005306 -0.000375526 2 6 0.000274481 0.000005027 -0.000375271 3 6 0.000127077 -0.000009993 -0.000136086 4 6 -0.000056904 0.000007289 0.000117721 5 6 -0.000056846 -0.000007291 0.000117714 6 6 0.000127260 0.000009887 -0.000136184 7 6 0.000408732 0.000012305 -0.000578912 8 6 0.000408071 -0.000012627 -0.000578123 9 1 0.000012061 -0.000001135 -0.000014499 10 1 -0.000020394 -0.000001575 0.000023986 11 1 -0.000020391 0.000001583 0.000023989 12 1 0.000012087 0.000001126 -0.000014509 13 1 0.000035273 0.000001311 -0.000053563 14 1 0.000041532 -0.000002237 -0.000057891 15 16 -0.000673928 -0.000003320 0.001193449 16 1 0.000041598 0.000002203 -0.000057971 17 1 0.000035191 -0.000001334 -0.000053466 18 8 -0.000076513 0.000001750 0.000221768 19 8 -0.000893048 0.000002337 0.000733373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193449 RMS 0.000291092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81703 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804207 -0.744447 -0.837205 2 6 0 0.804012 0.744000 -0.837449 3 6 0 1.900474 1.416600 -0.119603 4 6 0 2.875172 0.729397 0.505986 5 6 0 2.875370 -0.728861 0.506214 6 6 0 1.900855 -1.416524 -0.119157 7 6 0 -0.144347 -1.472230 -1.451189 8 6 0 -0.144719 1.471336 -1.451689 9 1 0 1.885068 2.506769 -0.123600 10 1 0 3.687110 1.229583 1.032384 11 1 0 3.687448 -1.228662 1.032761 12 1 0 1.885749 -2.506698 -0.122817 13 1 0 -0.154530 -2.552647 -1.452272 14 1 0 -0.964153 1.047184 -2.015557 15 16 0 -1.985137 -0.000242 0.652874 16 1 0 -0.963899 -1.048468 -2.015176 17 1 0 -0.155183 2.551752 -1.453126 18 8 0 -3.152645 0.000290 -0.130694 19 8 0 -1.596407 0.000815 2.002090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438253 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218434 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134038 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.137071 3.487793 4.664115 4.877057 4.042543 14 H 2.779487 2.146221 3.455024 4.604301 4.924997 15 S 3.248787 3.248740 4.207390 4.916966 4.917003 16 H 2.146216 2.779478 4.227812 4.924991 4.604296 17 H 3.487795 2.137073 2.700477 4.042543 4.877057 18 O 4.087844 4.087511 5.247863 6.105042 6.105266 19 O 3.792092 3.791743 4.328303 4.771182 4.771463 6 7 8 9 10 6 C 0.000000 7 C 2.441366 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572963 5.305467 4.305716 2.458245 12 H 1.090285 2.637421 4.659770 5.013468 4.305716 13 H 2.700478 1.080466 4.023995 5.614537 5.936075 14 H 4.227820 2.708881 1.081352 3.718595 5.563943 15 S 4.207472 3.159483 3.159408 4.676164 5.816432 16 H 3.455021 1.081351 2.708872 4.932990 6.009079 17 H 4.664116 4.023997 1.080468 2.435629 4.763308 18 O 5.248367 3.600261 3.599530 5.626815 7.046003 19 O 4.328901 4.025354 4.024725 4.787383 5.510513 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763310 2.435631 0.000000 14 H 6.009085 4.932999 3.732501 0.000000 15 S 5.816489 4.676299 3.781208 3.043030 0.000000 16 H 5.563939 3.718595 1.798470 2.095653 3.043057 17 H 5.936074 5.614538 5.104400 1.798467 3.781090 18 O 7.046334 5.627651 4.153643 3.072164 1.406077 19 O 5.510928 4.788346 4.531202 4.199538 1.404100 16 17 18 19 16 H 0.000000 17 H 3.732494 0.000000 18 O 3.072747 4.152537 0.000000 19 O 4.199939 4.530223 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916377 0.6112081 0.6089861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5577549461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594039678E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261769 -0.000005327 -0.000355479 2 6 0.000261586 0.000005052 -0.000355213 3 6 0.000120953 -0.000009618 -0.000129091 4 6 -0.000050339 0.000006800 0.000104772 5 6 -0.000050282 -0.000006805 0.000104760 6 6 0.000121144 0.000009516 -0.000129204 7 6 0.000391593 0.000011142 -0.000548288 8 6 0.000390899 -0.000011446 -0.000547467 9 1 0.000011334 -0.000001071 -0.000013491 10 1 -0.000018906 -0.000001493 0.000021792 11 1 -0.000018904 0.000001500 0.000021796 12 1 0.000011359 0.000001063 -0.000013502 13 1 0.000033737 0.000001134 -0.000050384 14 1 0.000040254 -0.000001832 -0.000055273 15 16 -0.000651453 -0.000003548 0.001146166 16 1 0.000040322 0.000001800 -0.000055354 17 1 0.000033652 -0.000001155 -0.000050283 18 8 -0.000063985 0.000001844 0.000203432 19 8 -0.000864732 0.000002445 0.000700312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146166 RMS 0.000278688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06134 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809619 -0.744443 -0.844570 2 6 0 0.809419 0.743992 -0.844808 3 6 0 1.902857 1.416598 -0.122348 4 6 0 2.874349 0.729402 0.508210 5 6 0 2.874548 -0.728865 0.508437 6 6 0 1.903243 -1.416524 -0.121904 7 6 0 -0.136285 -1.472110 -1.462677 8 6 0 -0.136672 1.471209 -1.463159 9 1 0 1.887796 2.506766 -0.126931 10 1 0 3.683769 1.229575 1.038472 11 1 0 3.684108 -1.228651 1.038851 12 1 0 1.888483 -2.506697 -0.126151 13 1 0 -0.146263 -2.552488 -1.464677 14 1 0 -0.954589 1.046527 -2.028794 15 16 0 -1.990221 -0.000272 0.661728 16 1 0 -0.954319 -1.047819 -2.028436 17 1 0 -0.146937 2.551585 -1.465504 18 8 0 -3.153746 0.000320 -0.127719 19 8 0 -1.609859 0.000856 2.013355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346713 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487413 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499690 2.187605 1.090282 2.129721 3.441901 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187604 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487742 4.664159 4.877209 4.042780 14 H 2.778919 2.145945 3.454923 4.604099 4.924617 15 S 3.265245 3.265205 4.216438 4.921385 4.921415 16 H 2.145939 2.778909 4.227290 4.924610 4.604094 17 H 3.487744 2.137118 2.700726 4.042779 4.877209 18 O 4.095950 4.095601 5.251200 6.105235 6.105468 19 O 3.817994 3.817625 4.347957 4.785850 4.786145 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572999 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659675 5.013463 4.305708 13 H 2.700727 1.080426 4.023708 5.614535 5.936235 14 H 4.227299 2.708069 1.081336 3.718674 5.563811 15 S 4.216504 3.180642 3.180573 4.684681 5.817957 16 H 3.454920 1.081335 2.708059 4.932384 6.008686 17 H 4.664160 4.023710 1.080428 2.435965 4.763603 18 O 5.251725 3.613202 3.612430 5.630224 7.044337 19 O 4.348584 4.052635 4.051959 4.805622 5.521110 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763605 2.435968 0.000000 14 H 6.008693 4.932394 3.731558 0.000000 15 S 5.818002 4.684791 3.799419 3.067121 0.000000 16 H 5.563808 3.718674 1.798557 2.094346 3.067153 17 H 5.936235 5.614536 5.104073 1.798555 3.799314 18 O 7.044679 5.631093 4.165242 3.089486 1.406065 19 O 5.521543 4.806631 4.556137 4.226320 1.404127 16 17 18 19 16 H 0.000000 17 H 3.731550 0.000000 18 O 3.090113 4.164075 0.000000 19 O 4.226763 4.555088 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817609 0.6096688 0.6059943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615685621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833472829E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250342 -0.000005323 -0.000337694 2 6 0.000250155 0.000005054 -0.000337416 3 6 0.000115616 -0.000009265 -0.000123085 4 6 -0.000044640 0.000006359 0.000093577 5 6 -0.000044581 -0.000006367 0.000093557 6 6 0.000115810 0.000009166 -0.000123206 7 6 0.000376052 0.000010224 -0.000520800 8 6 0.000375329 -0.000010512 -0.000519953 9 1 0.000010710 -0.000001017 -0.000012633 10 1 -0.000017602 -0.000001417 0.000019891 11 1 -0.000017599 0.000001423 0.000019893 12 1 0.000010737 0.000001009 -0.000012647 13 1 0.000032346 0.000000990 -0.000047559 14 1 0.000039071 -0.000001502 -0.000052827 15 16 -0.000630754 -0.000003796 0.001103113 16 1 0.000039146 0.000001471 -0.000052913 17 1 0.000032257 -0.000001010 -0.000047455 18 8 -0.000053024 0.000001948 0.000187975 19 8 -0.000839373 0.000002565 0.000670184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103113 RMS 0.000267540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653687 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30565 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815030 -0.744438 -0.851872 2 6 0 0.814825 0.743982 -0.852104 3 6 0 1.905245 1.416593 -0.125079 4 6 0 2.873596 0.729406 0.510292 5 6 0 2.873797 -0.728869 0.510518 6 6 0 1.905635 -1.416522 -0.124638 7 6 0 -0.128210 -1.472005 -1.474074 8 6 0 -0.128612 1.471097 -1.474535 9 1 0 1.890499 2.506760 -0.130191 10 1 0 3.680539 1.229567 1.044317 11 1 0 3.680879 -1.228641 1.044697 12 1 0 1.891193 -2.506693 -0.129415 13 1 0 -0.137993 -2.552345 -1.476906 14 1 0 -0.944947 1.045933 -2.042063 15 16 0 -1.995350 -0.000305 0.670618 16 1 0 -0.944659 -1.047233 -2.041729 17 1 0 -0.138690 2.551435 -1.477705 18 8 0 -3.154739 0.000354 -0.124869 19 8 0 -1.623483 0.000900 2.024635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468779 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438256 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674630 8 C 2.487321 1.343946 2.441429 3.674629 4.218382 9 H 3.499678 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393894 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.137159 3.487695 4.664197 4.877347 4.042994 14 H 2.778400 2.145688 3.454825 4.603909 4.924267 15 S 3.281760 3.281728 4.225562 4.925934 4.925955 16 H 2.145682 2.778389 4.226812 4.924260 4.603904 17 H 3.487697 2.137160 2.700950 4.042993 4.877346 18 O 4.103939 4.103571 5.254443 6.105389 6.105631 19 O 3.843978 3.843585 4.367766 4.800800 4.801108 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943102 0.000000 9 H 3.923315 4.659589 2.637549 0.000000 10 H 3.393895 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090277 2.637551 4.659589 5.013453 4.305699 13 H 2.700951 1.080388 4.023454 5.614531 5.936380 14 H 4.226822 2.707339 1.081321 3.718739 5.563685 15 S 4.225611 3.201846 3.201784 4.693239 5.819618 16 H 3.454821 1.081320 2.707329 4.931832 6.008324 17 H 4.664197 4.023455 1.080390 2.436267 4.763868 18 O 5.254990 3.626027 3.625208 5.633518 7.042655 19 O 4.368424 4.079982 4.079254 4.823969 5.532025 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763870 2.436270 0.000000 14 H 6.008332 4.931842 3.730709 0.000000 15 S 5.819650 4.693320 3.817663 3.091375 0.000000 16 H 5.563681 3.718739 1.798638 2.093167 3.091414 17 H 5.936379 5.614532 5.103781 1.798635 3.817572 18 O 7.043010 5.634424 4.176725 3.106775 1.406052 19 O 5.532478 4.825028 4.581105 4.253298 1.404154 16 17 18 19 16 H 0.000000 17 H 3.730700 0.000000 18 O 3.107450 4.175492 0.000000 19 O 4.253786 4.579981 2.639150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720695 0.6080987 0.6030051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9669811989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022141368E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240114 -0.000005312 -0.000321823 2 6 0.000239919 0.000005046 -0.000321529 3 6 0.000110957 -0.000008938 -0.000117864 4 6 -0.000039726 0.000006000 0.000083857 5 6 -0.000039659 -0.000006010 0.000083821 6 6 0.000111149 0.000008844 -0.000117994 7 6 0.000361857 0.000009496 -0.000495949 8 6 0.000361101 -0.000009768 -0.000495069 9 1 0.000010171 -0.000000969 -0.000011909 10 1 -0.000016460 -0.000001354 0.000018234 11 1 -0.000016458 0.000001359 0.000018236 12 1 0.000010201 0.000000962 -0.000011925 13 1 0.000031068 0.000000876 -0.000045033 14 1 0.000037963 -0.000001238 -0.000050536 15 16 -0.000611449 -0.000004062 0.001063648 16 1 0.000038041 0.000001208 -0.000050624 17 1 0.000030975 -0.000000894 -0.000044924 18 8 -0.000043346 0.000002059 0.000174891 19 8 -0.000816418 0.000002695 0.000642494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063648 RMS 0.000257432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738547 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54996 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820442 -0.744433 -0.859117 2 6 0 0.820232 0.743972 -0.859343 3 6 0 1.907639 1.416587 -0.127802 4 6 0 2.872910 0.729409 0.512243 5 6 0 2.873112 -0.728873 0.512469 6 6 0 1.908033 -1.416518 -0.127364 7 6 0 -0.120126 -1.471913 -1.485379 8 6 0 -0.120544 1.470997 -1.485819 9 1 0 1.893183 2.506752 -0.133396 10 1 0 3.677410 1.229559 1.049939 11 1 0 3.677752 -1.228632 1.050320 12 1 0 1.893884 -2.506688 -0.132624 13 1 0 -0.129726 -2.552217 -1.488968 14 1 0 -0.935238 1.045395 -2.055346 15 16 0 -2.000519 -0.000341 0.679541 16 1 0 -0.934931 -1.046703 -2.055037 17 1 0 -0.130447 2.551300 -1.489736 18 8 0 -3.155629 0.000390 -0.122126 19 8 0 -1.637273 0.000948 2.035923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874972 2.468795 1.346706 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674640 8 C 2.487236 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962753 3.470537 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393885 2.184313 1.089261 12 H 2.187604 3.499662 3.923302 3.441899 2.129708 13 H 2.137198 3.487651 4.664229 4.877472 4.043188 14 H 2.777923 2.145449 3.454730 4.603732 4.923944 15 S 3.298327 3.298303 4.234759 4.930601 4.930614 16 H 2.145443 2.777912 4.226374 4.923936 4.603726 17 H 3.487653 2.137199 2.701154 4.043187 4.877471 18 O 4.111820 4.111432 5.257597 6.105504 6.105756 19 O 3.870040 3.869623 4.387726 4.816015 4.816339 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923303 4.659510 2.637599 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134045 4.573055 5.305380 4.305690 2.458191 12 H 1.090274 2.637601 4.659510 5.013439 4.305690 13 H 2.701155 1.080353 4.023226 5.614526 5.936512 14 H 4.226384 2.706678 1.081307 3.718793 5.563563 15 S 4.234788 3.223085 3.223030 4.701839 5.821403 16 H 3.454726 1.081306 2.706667 4.931325 6.007990 17 H 4.664230 4.023228 1.080355 2.436539 4.764109 18 O 5.258169 3.638738 3.637868 5.636708 7.040953 19 O 4.388418 4.107386 4.106602 4.842428 5.543240 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764111 2.436542 0.000000 14 H 6.007998 4.931336 3.729939 0.000000 15 S 5.821421 4.701889 3.835931 3.115765 0.000000 16 H 5.563559 3.718793 1.798712 2.092097 3.115809 17 H 5.936510 5.614527 5.103517 1.798709 3.835857 18 O 7.041323 5.637653 4.188097 3.124021 1.406041 19 O 5.543714 4.843542 4.606105 4.280444 1.404180 16 17 18 19 16 H 0.000000 17 H 3.729930 0.000000 18 O 3.124748 4.186791 0.000000 19 O 4.280983 4.604899 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625644 0.6064987 0.6000198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6740911939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164720637E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230888 -0.000005281 -0.000307519 2 6 0.000230682 0.000005019 -0.000307210 3 6 0.000106813 -0.000008642 -0.000113300 4 6 -0.000035481 0.000005672 0.000075372 5 6 -0.000035422 -0.000005686 0.000075341 6 6 0.000107019 0.000008550 -0.000113451 7 6 0.000348732 0.000008920 -0.000473280 8 6 0.000347942 -0.000009177 -0.000472368 9 1 0.000009705 -0.000000927 -0.000011291 10 1 -0.000015462 -0.000001294 0.000016780 11 1 -0.000015460 0.000001299 0.000016781 12 1 0.000009732 0.000000921 -0.000011307 13 1 0.000029886 0.000000783 -0.000042748 14 1 0.000036914 -0.000001020 -0.000048384 15 16 -0.000593201 -0.000004351 0.001027148 16 1 0.000036993 0.000000993 -0.000048471 17 1 0.000029787 -0.000000800 -0.000042631 18 8 -0.000034701 0.000002178 0.000163731 19 8 -0.000795364 0.000002842 0.000616806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027148 RMS 0.000248169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843440 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79428 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825857 -0.744426 -0.866311 2 6 0 0.825641 0.743960 -0.866530 3 6 0 1.910041 1.416579 -0.130523 4 6 0 2.872282 0.729412 0.514074 5 6 0 2.872486 -0.728876 0.514299 6 6 0 1.910441 -1.416513 -0.130088 7 6 0 -0.112035 -1.471830 -1.496594 8 6 0 -0.112472 1.470908 -1.497011 9 1 0 1.895854 2.506742 -0.136557 10 1 0 3.674372 1.229553 1.055359 11 1 0 3.674715 -1.228623 1.055741 12 1 0 1.896564 -2.506681 -0.135791 13 1 0 -0.121464 -2.552101 -1.500873 14 1 0 -0.925473 1.044903 -2.068626 15 16 0 -2.005720 -0.000382 0.688489 16 1 0 -0.925144 -1.046218 -2.068346 17 1 0 -0.122213 2.551176 -1.501607 18 8 0 -3.156420 0.000431 -0.119478 19 8 0 -1.651226 0.001001 2.047213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874982 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487157 1.343880 2.441475 3.674647 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962756 3.393876 2.184309 1.089256 12 H 2.187604 3.499646 3.923287 3.441896 2.129702 13 H 2.137235 3.487609 4.664257 4.877587 4.043365 14 H 2.777484 2.145227 3.454639 4.603566 4.923646 15 S 3.314941 3.314927 4.244025 4.935375 4.935377 16 H 2.145221 2.777472 4.225969 4.923638 4.603560 17 H 3.487611 2.137236 2.701340 4.043364 4.877586 18 O 4.119600 4.119191 5.260669 6.105576 6.105840 19 O 3.896181 3.895736 4.407836 4.831483 4.831823 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923288 4.659437 2.637643 0.000000 10 H 3.393877 5.305356 4.573076 2.492991 0.000000 11 H 2.134047 4.573078 5.305355 4.305680 2.458176 12 H 1.090271 2.637645 4.659437 5.013423 4.305680 13 H 2.701341 1.080320 4.023020 5.614519 5.936631 14 H 4.225980 2.706076 1.081294 3.718838 5.563448 15 S 4.244033 3.244348 3.244302 4.710483 5.823296 16 H 3.454635 1.081292 2.706065 4.930859 6.007680 17 H 4.664258 4.023022 1.080322 2.436786 4.764328 18 O 5.261267 3.651340 3.650414 5.639802 7.039226 19 O 4.408566 4.134841 4.133995 4.861005 5.554737 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764330 2.436790 0.000000 14 H 6.007689 4.930871 3.729237 0.000000 15 S 5.823298 4.710498 3.854218 3.140261 0.000000 16 H 5.563443 3.718838 1.798780 2.091121 3.140312 17 H 5.936630 5.614519 5.103277 1.798777 3.854163 18 O 7.039612 5.640791 4.199361 3.141214 1.406031 19 O 5.555235 4.862178 4.631135 4.307736 1.404208 16 17 18 19 16 H 0.000000 17 H 3.729228 0.000000 18 O 3.141998 4.197976 0.000000 19 O 4.308328 4.629838 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532458 0.6048700 0.5970395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829895668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264981697E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222416 -0.000005252 -0.000294473 2 6 0.000222212 0.000004997 -0.000294147 3 6 0.000103110 -0.000008373 -0.000109248 4 6 -0.000031840 0.000005410 0.000067906 5 6 -0.000031780 -0.000005427 0.000067868 6 6 0.000103325 0.000008282 -0.000109409 7 6 0.000336471 0.000008461 -0.000452388 8 6 0.000335640 -0.000008702 -0.000451440 9 1 0.000009298 -0.000000893 -0.000010760 10 1 -0.000014583 -0.000001243 0.000015491 11 1 -0.000014581 0.000001248 0.000015491 12 1 0.000009328 0.000000886 -0.000010778 13 1 0.000028781 0.000000710 -0.000040669 14 1 0.000035894 -0.000000845 -0.000046333 15 16 -0.000575722 -0.000004658 0.000993067 16 1 0.000035980 0.000000818 -0.000046427 17 1 0.000028680 -0.000000726 -0.000040552 18 8 -0.000026855 0.000002306 0.000154099 19 8 -0.000775772 0.000002999 0.000592702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993067 RMS 0.000239578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972009 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03859 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831276 -0.744419 -0.873458 2 6 0 0.831053 0.743948 -0.873670 3 6 0 1.912454 1.416571 -0.133245 4 6 0 2.871708 0.729415 0.515794 5 6 0 2.871914 -0.728878 0.516019 6 6 0 1.912859 -1.416507 -0.132815 7 6 0 -0.103941 -1.471755 -1.507720 8 6 0 -0.104397 1.470826 -1.508112 9 1 0 1.898518 2.506732 -0.139686 10 1 0 3.671414 1.229546 1.060593 11 1 0 3.671759 -1.228615 1.060976 12 1 0 1.899236 -2.506672 -0.138925 13 1 0 -0.113210 -2.551994 -1.512628 14 1 0 -0.915662 1.044450 -2.081890 15 16 0 -2.010949 -0.000427 0.697461 16 1 0 -0.915311 -1.045774 -2.081640 17 1 0 -0.113988 2.551062 -1.513326 18 8 0 -3.157114 0.000475 -0.116914 19 8 0 -1.665339 0.001058 2.058502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468824 2.874990 2.438249 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438251 1.346702 7 C 1.343851 2.487082 3.781198 4.218323 3.674656 8 C 2.487083 1.343851 2.441494 3.674655 4.218321 9 H 3.499630 2.187606 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962760 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129696 13 H 2.137269 3.487569 4.664281 4.877692 4.043529 14 H 2.777077 2.145021 3.454553 4.603411 4.923369 15 S 3.331599 3.331595 4.253357 4.940245 4.940235 16 H 2.145014 2.777064 4.225593 4.923360 4.603404 17 H 3.487571 2.137270 2.701511 4.043527 4.877691 18 O 4.127285 4.126852 5.263660 6.105602 6.105878 19 O 3.922398 3.921924 4.428095 4.847190 4.847549 6 7 8 9 10 6 C 0.000000 7 C 2.441495 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923271 4.659369 2.637681 0.000000 10 H 3.393867 5.305334 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305332 4.305669 2.458161 12 H 1.090268 2.637683 4.659368 5.013404 4.305669 13 H 2.701512 1.080289 4.022832 5.614510 5.936741 14 H 4.225605 2.705523 1.081281 3.718876 5.563338 15 S 4.253341 3.265626 3.265590 4.719173 5.825285 16 H 3.454549 1.081280 2.705511 4.930427 6.007392 17 H 4.664282 4.022834 1.080291 2.437013 4.764529 18 O 5.264287 3.663832 3.662846 5.642806 7.037467 19 O 4.428866 4.162341 4.161429 4.879703 5.566501 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764532 2.437017 0.000000 14 H 6.007401 4.930440 3.728592 0.000000 15 S 5.825270 4.719148 3.872518 3.164841 0.000000 16 H 5.563334 3.718876 1.798844 2.090224 3.164898 17 H 5.936739 5.614511 5.103056 1.798840 3.872485 18 O 7.037869 5.643842 4.210518 3.158342 1.406024 19 O 5.567025 4.880942 4.656194 4.335151 1.404237 16 17 18 19 16 H 0.000000 17 H 3.728583 0.000000 18 O 3.159188 4.209047 0.000000 19 O 4.335802 4.654800 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441131 0.6032136 0.5940656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937631034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325893072E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214558 -0.000005198 -0.000282430 2 6 0.000214347 0.000004943 -0.000282091 3 6 0.000099731 -0.000008124 -0.000105606 4 6 -0.000028682 0.000005171 0.000061278 5 6 -0.000028620 -0.000005189 0.000061232 6 6 0.000099950 0.000008039 -0.000105777 7 6 0.000324836 0.000008082 -0.000432902 8 6 0.000323969 -0.000008305 -0.000431913 9 1 0.000008933 -0.000000862 -0.000010292 10 1 -0.000013806 -0.000001200 0.000014339 11 1 -0.000013802 0.000001204 0.000014337 12 1 0.000008964 0.000000856 -0.000010314 13 1 0.000027738 0.000000652 -0.000038753 14 1 0.000034896 -0.000000703 -0.000044378 15 16 -0.000558776 -0.000004978 0.000960894 16 1 0.000034990 0.000000676 -0.000044478 17 1 0.000027632 -0.000000666 -0.000038632 18 8 -0.000019607 0.000002441 0.000145650 19 8 -0.000757250 0.000003161 0.000569835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960894 RMS 0.000231508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120863 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28291 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836699 -0.744411 -0.880561 2 6 0 0.836469 0.743936 -0.880765 3 6 0 1.914877 1.416562 -0.135973 4 6 0 2.871183 0.729417 0.517412 5 6 0 2.871391 -0.728881 0.517636 6 6 0 1.915288 -1.416500 -0.135547 7 6 0 -0.095847 -1.471687 -1.518757 8 6 0 -0.096325 1.470750 -1.519122 9 1 0 1.901179 2.506720 -0.142792 10 1 0 3.668528 1.229540 1.065657 11 1 0 3.668876 -1.228607 1.066040 12 1 0 1.901906 -2.506663 -0.142038 13 1 0 -0.104968 -2.551894 -1.524241 14 1 0 -0.905817 1.044031 -2.095124 15 16 0 -2.016201 -0.000477 0.706454 16 1 0 -0.905440 -1.045362 -2.094907 17 1 0 -0.105778 2.550956 -1.524899 18 8 0 -3.157711 0.000524 -0.114425 19 8 0 -1.679610 0.001122 2.069785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468839 2.874999 2.438246 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343825 2.487012 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441510 3.674663 4.218305 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.137300 3.487529 4.664301 4.877789 4.043680 14 H 2.776698 2.144827 3.454471 4.603266 4.923111 15 S 3.348297 3.348304 4.262752 4.945200 4.945177 16 H 2.144820 2.776684 4.225244 4.923102 4.603259 17 H 3.487532 2.137302 2.701669 4.043679 4.877787 18 O 4.134876 4.134418 5.266572 6.105576 6.105866 19 O 3.948693 3.948186 4.448503 4.863126 4.863505 6 7 8 9 10 6 C 0.000000 7 C 2.441512 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637714 0.000000 10 H 3.393857 5.305312 4.573115 2.493003 0.000000 11 H 2.134053 4.573117 5.305311 4.305658 2.458146 12 H 1.090265 2.637717 4.659303 5.013384 4.305658 13 H 2.701671 1.080260 4.022657 5.614499 5.936841 14 H 4.225256 2.705011 1.081270 3.718909 5.563235 15 S 4.262709 3.286910 3.286886 4.727908 5.827359 16 H 3.454467 1.081268 2.704999 4.930025 6.007123 17 H 4.664302 4.022659 1.080262 2.437222 4.764715 18 O 5.267231 3.676215 3.675163 5.645723 7.035667 19 O 4.449318 4.189881 4.188896 4.898527 5.578519 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764718 2.437227 0.000000 14 H 6.007133 4.930039 3.727995 0.000000 15 S 5.827323 4.727840 3.890827 3.189481 0.000000 16 H 5.563230 3.718910 1.798903 2.089394 3.189545 17 H 5.936840 5.614500 5.102850 1.798899 3.890817 18 O 7.036088 5.646811 4.221570 3.175391 1.406019 19 O 5.579071 4.899838 4.681283 4.362670 1.404268 16 17 18 19 16 H 0.000000 17 H 3.727985 0.000000 18 O 3.176305 4.220004 0.000000 19 O 4.363385 4.679782 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351655 0.6015306 0.5910990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8064929913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349727655E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207140 -0.000005145 -0.000271149 2 6 0.000206920 0.000004892 -0.000270791 3 6 0.000096595 -0.000007900 -0.000102261 4 6 -0.000025929 0.000004979 0.000055323 5 6 -0.000025869 -0.000004998 0.000055274 6 6 0.000096826 0.000007818 -0.000102451 7 6 0.000313668 0.000007774 -0.000414516 8 6 0.000312757 -0.000007983 -0.000413484 9 1 0.000008603 -0.000000835 -0.000009883 10 1 -0.000013107 -0.000001161 0.000013291 11 1 -0.000013104 0.000001164 0.000013289 12 1 0.000008636 0.000000830 -0.000009905 13 1 0.000026738 0.000000605 -0.000036970 14 1 0.000033907 -0.000000583 -0.000042499 15 16 -0.000542160 -0.000005332 0.000930189 16 1 0.000034003 0.000000559 -0.000042598 17 1 0.000026626 -0.000000618 -0.000036842 18 8 -0.000012788 0.000002592 0.000138089 19 8 -0.000739465 0.000003344 0.000547893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930189 RMS 0.000223827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293220 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52722 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842126 -0.744403 -0.887625 2 6 0 0.841889 0.743922 -0.887819 3 6 0 1.917313 1.416552 -0.138709 4 6 0 2.870701 0.729418 0.518934 5 6 0 2.870911 -0.728882 0.519156 6 6 0 1.917730 -1.416492 -0.138289 7 6 0 -0.087757 -1.471622 -1.529706 8 6 0 -0.088258 1.470679 -1.530042 9 1 0 1.903840 2.506708 -0.145885 10 1 0 3.665708 1.229534 1.070562 11 1 0 3.666057 -1.228599 1.070945 12 1 0 1.904578 -2.506654 -0.145139 13 1 0 -0.096740 -2.551800 -1.535718 14 1 0 -0.895945 1.043640 -2.108316 15 16 0 -2.021470 -0.000533 0.715465 16 1 0 -0.895541 -1.044979 -2.108134 17 1 0 -0.097585 2.550855 -1.536334 18 8 0 -3.158208 0.000577 -0.112005 19 8 0 -1.694040 0.001191 2.081059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468854 2.875007 2.438242 1.458301 0.000000 6 C 1.473136 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486945 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218289 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470595 2.134056 1.089240 2.184295 11 H 3.470594 3.962767 3.393846 2.184293 1.089240 12 H 2.187605 3.499590 3.923231 3.441882 2.129685 13 H 2.137330 3.487490 4.664318 4.877879 4.043822 14 H 2.776343 2.144647 3.454393 4.603130 4.922871 15 S 3.365030 3.365050 4.272207 4.950232 4.950194 16 H 2.144639 2.776329 4.224916 4.922860 4.603122 17 H 3.487493 2.137332 2.701817 4.043820 4.877877 18 O 4.142374 4.141887 5.269403 6.105493 6.105797 19 O 3.975064 3.974522 4.469059 4.879284 4.879685 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637745 0.000000 10 H 3.393848 5.305293 4.573133 2.493009 0.000000 11 H 2.134057 4.573135 5.305291 4.305647 2.458133 12 H 1.090262 2.637748 4.659241 5.013362 4.305648 13 H 2.701818 1.080232 4.022492 5.614487 5.936935 14 H 4.224929 2.704534 1.081259 3.718938 5.563137 15 S 4.272135 3.308194 3.308183 4.736691 5.829507 16 H 3.454389 1.081258 2.704521 4.929649 6.006871 17 H 4.664319 4.022495 1.080235 2.437417 4.764889 18 O 5.270097 3.688485 3.687360 5.648555 7.033820 19 O 4.469923 4.217458 4.216394 4.917483 5.590780 11 12 13 14 15 11 H 0.000000 12 H 2.493008 0.000000 13 H 4.764892 2.437422 0.000000 14 H 6.006882 4.929663 3.727438 0.000000 15 S 5.829449 4.736574 3.909140 3.214163 0.000000 16 H 5.563132 3.718939 1.798959 2.088620 3.214233 17 H 5.936933 5.614488 5.102656 1.798955 3.909158 18 O 7.034262 5.649700 4.232514 3.192346 1.406017 19 O 5.591364 4.918871 4.706401 4.390276 1.404301 16 17 18 19 16 H 0.000000 17 H 3.727427 0.000000 18 O 3.193334 4.230844 0.000000 19 O 4.391060 4.704784 2.636915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264022 0.5998221 0.5881410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212568386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338166800E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000200034 -0.000005079 -0.000260454 2 6 0.000199807 0.000004838 -0.000260081 3 6 0.000093626 -0.000007695 -0.000099114 4 6 -0.000023499 0.000004821 0.000049902 5 6 -0.000023436 -0.000004844 0.000049849 6 6 0.000093866 0.000007614 -0.000099326 7 6 0.000302805 0.000007505 -0.000396950 8 6 0.000301844 -0.000007703 -0.000395870 9 1 0.000008304 -0.000000812 -0.000009518 10 1 -0.000012468 -0.000001124 0.000012325 11 1 -0.000012466 0.000001128 0.000012321 12 1 0.000008339 0.000000806 -0.000009543 13 1 0.000025770 0.000000566 -0.000035285 14 1 0.000032917 -0.000000486 -0.000040680 15 16 -0.000525706 -0.000005702 0.000900558 16 1 0.000033015 0.000000463 -0.000040784 17 1 0.000025647 -0.000000581 -0.000035150 18 8 -0.000006252 0.000002747 0.000131184 19 8 -0.000722148 0.000003538 0.000526616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900558 RMS 0.000216426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493018 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77153 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847558 -0.744394 -0.894650 2 6 0 0.847313 0.743909 -0.894835 3 6 0 1.919761 1.416541 -0.141458 4 6 0 2.870261 0.729420 0.520364 5 6 0 2.870473 -0.728884 0.520585 6 6 0 1.920185 -1.416485 -0.141044 7 6 0 -0.079673 -1.471561 -1.540567 8 6 0 -0.080199 1.470611 -1.540871 9 1 0 1.906506 2.506695 -0.148971 10 1 0 3.662947 1.229528 1.075317 11 1 0 3.663298 -1.228591 1.075700 12 1 0 1.907255 -2.506643 -0.148234 13 1 0 -0.088530 -2.551711 -1.547065 14 1 0 -0.886057 1.043273 -2.121453 15 16 0 -2.026753 -0.000594 0.724495 16 1 0 -0.885624 -1.044620 -2.121309 17 1 0 -0.089412 2.550759 -1.547634 18 8 0 -3.158603 0.000636 -0.109651 19 8 0 -1.708629 0.001267 2.092323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218277 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090261 2.129681 3.441876 10 H 3.962771 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962769 3.393836 2.184288 1.089235 12 H 2.187605 3.499569 3.923210 3.441876 2.129680 13 H 2.137359 3.487451 4.664332 4.877963 4.043955 14 H 2.776009 2.144477 3.454320 4.603002 4.922644 15 S 3.381794 3.381829 4.281720 4.955334 4.955281 16 H 2.144469 2.775994 4.224607 4.922634 4.602994 17 H 3.487455 2.137360 2.701955 4.043954 4.877962 18 O 4.149774 4.149257 5.272152 6.105346 6.105666 19 O 4.001513 4.000933 4.489765 4.895660 4.896085 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923212 4.659181 2.637774 0.000000 10 H 3.393838 5.305274 4.573150 2.493015 0.000000 11 H 2.134060 4.573152 5.305272 4.305637 2.458119 12 H 1.090259 2.637777 4.659180 5.013339 4.305637 13 H 2.701957 1.080207 4.022336 5.614474 5.937023 14 H 4.224621 2.704085 1.081250 3.718965 5.563045 15 S 4.281614 3.329469 3.329474 4.745521 5.831720 16 H 3.454316 1.081248 2.704071 4.929295 6.006635 17 H 4.664333 4.022338 1.080209 2.437599 4.765053 18 O 5.272884 3.700635 3.699431 5.651302 7.031918 19 O 4.490683 4.245068 4.243919 4.936574 5.603280 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765056 2.437605 0.000000 14 H 6.006646 4.929310 3.726914 0.000000 15 S 5.831639 4.745351 3.927454 3.238868 0.000000 16 H 5.563039 3.718966 1.799011 2.087893 3.238944 17 H 5.937021 5.614475 5.102471 1.799007 3.927501 18 O 7.032382 5.652509 4.243347 3.209191 1.406017 19 O 5.603898 4.938048 4.731550 4.417953 1.404336 16 17 18 19 16 H 0.000000 17 H 3.726903 0.000000 18 O 3.210259 4.241563 0.000000 19 O 4.418813 4.729806 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178225 0.5980889 0.5851925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2381278989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292399859E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193100 -0.000005022 -0.000250133 2 6 0.000192864 0.000004779 -0.000249733 3 6 0.000090802 -0.000007500 -0.000096180 4 6 -0.000021330 0.000004672 0.000044928 5 6 -0.000021259 -0.000004698 0.000044859 6 6 0.000091061 0.000007422 -0.000096402 7 6 0.000292134 0.000007277 -0.000380017 8 6 0.000291121 -0.000007460 -0.000378891 9 1 0.000008019 -0.000000791 -0.000009171 10 1 -0.000011879 -0.000001093 0.000011428 11 1 -0.000011877 0.000001095 0.000011423 12 1 0.000008054 0.000000784 -0.000009197 13 1 0.000024815 0.000000537 -0.000033675 14 1 0.000031907 -0.000000401 -0.000038896 15 16 -0.000509288 -0.000006090 0.000871686 16 1 0.000032014 0.000000383 -0.000039007 17 1 0.000024695 -0.000000547 -0.000033536 18 8 0.000000132 0.000002911 0.000124776 19 8 -0.000705085 0.000003743 0.000505739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871686 RMS 0.000209216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719159 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01585 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852994 -0.744385 -0.901639 2 6 0 0.852739 0.743894 -0.901813 3 6 0 1.922224 1.416531 -0.144221 4 6 0 2.869858 0.729421 0.521707 5 6 0 2.870073 -0.728885 0.521926 6 6 0 1.922655 -1.416476 -0.143814 7 6 0 -0.071599 -1.471502 -1.551339 8 6 0 -0.072152 1.470545 -1.551608 9 1 0 1.909179 2.506682 -0.152056 10 1 0 3.660242 1.229522 1.079930 11 1 0 3.660596 -1.228584 1.080312 12 1 0 1.909939 -2.506633 -0.151329 13 1 0 -0.080339 -2.551626 -1.558286 14 1 0 -0.876163 1.042926 -2.134524 15 16 0 -2.032046 -0.000662 0.733541 16 1 0 -0.875697 -1.044280 -2.134421 17 1 0 -0.081262 2.550667 -1.558805 18 8 0 -3.158890 0.000701 -0.107361 19 8 0 -1.723379 0.001350 2.103573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473154 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438235 1.346697 7 C 1.343756 2.486818 3.781010 4.218264 3.674689 8 C 2.486819 1.343756 2.441555 3.674687 4.218261 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962773 3.470621 2.134064 1.089230 2.184284 11 H 3.470621 3.962771 3.393826 2.184282 1.089230 12 H 2.187605 3.499547 3.923189 3.441870 2.129675 13 H 2.137386 3.487413 4.664344 4.878043 4.044082 14 H 2.775693 2.144318 3.454251 4.602882 4.922431 15 S 3.398586 3.398637 4.291288 4.960500 4.960429 16 H 2.144309 2.775677 4.224316 4.922420 4.602874 17 H 3.487416 2.137387 2.702086 4.044080 4.878041 18 O 4.157071 4.156521 5.274813 6.105126 6.105464 19 O 4.028041 4.027419 4.510624 4.912252 4.912703 6 7 8 9 10 6 C 0.000000 7 C 2.441557 0.000000 8 C 3.781009 2.942047 0.000000 9 H 3.923191 4.659122 2.637802 0.000000 10 H 3.393828 5.305256 4.573167 2.493021 0.000000 11 H 2.134064 4.573169 5.305254 4.305626 2.458106 12 H 1.090257 2.637805 4.659122 5.013316 4.305626 13 H 2.702088 1.080182 4.022185 5.614459 5.937105 14 H 4.224331 2.703660 1.081241 3.718990 5.562958 15 S 4.291146 3.350731 3.350752 4.754399 5.833994 16 H 3.454247 1.081239 2.703645 4.928959 6.006411 17 H 4.664345 4.022188 1.080185 2.437772 4.765207 18 O 5.275587 3.712657 3.711367 5.653960 7.029952 19 O 4.511601 4.272710 4.271468 4.955807 5.616015 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765211 2.437778 0.000000 14 H 6.006423 4.928976 3.726418 0.000000 15 S 5.833885 4.754170 3.945764 3.263578 0.000000 16 H 5.562952 3.718992 1.799061 2.087206 3.263661 17 H 5.937103 5.614460 5.102294 1.799056 3.945845 18 O 7.030441 5.655235 4.254061 3.225906 1.406021 19 O 5.616671 4.957375 4.756731 4.445686 1.404375 16 17 18 19 16 H 0.000000 17 H 3.726407 0.000000 18 O 3.227062 4.252154 0.000000 19 O 4.446628 4.754848 2.636081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094255 0.5963321 0.5822547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571801347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213217196E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186310 -0.000004928 -0.000240118 2 6 0.000186055 0.000004684 -0.000239686 3 6 0.000088033 -0.000007309 -0.000093302 4 6 -0.000019329 0.000004521 0.000040281 5 6 -0.000019263 -0.000004549 0.000040210 6 6 0.000088294 0.000007234 -0.000093543 7 6 0.000281509 0.000007061 -0.000363499 8 6 0.000280453 -0.000007226 -0.000362326 9 1 0.000007750 -0.000000770 -0.000008857 10 1 -0.000011324 -0.000001065 0.000010579 11 1 -0.000011322 0.000001066 0.000010575 12 1 0.000007787 0.000000765 -0.000008885 13 1 0.000023883 0.000000511 -0.000032133 14 1 0.000030878 -0.000000332 -0.000037150 15 16 -0.000492800 -0.000006495 0.000843278 16 1 0.000030990 0.000000312 -0.000037262 17 1 0.000023752 -0.000000520 -0.000031986 18 8 0.000006408 0.000003080 0.000118658 19 8 -0.000688065 0.000003960 0.000485166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843278 RMS 0.000202122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962973 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26016 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858432 -0.744375 -0.908591 2 6 0 0.858168 0.743880 -0.908755 3 6 0 1.924700 1.416520 -0.147001 4 6 0 2.869494 0.729422 0.522963 5 6 0 2.869711 -0.728886 0.523180 6 6 0 1.925139 -1.416468 -0.146601 7 6 0 -0.063538 -1.471444 -1.562020 8 6 0 -0.064122 1.470481 -1.562253 9 1 0 1.911860 2.506669 -0.155146 10 1 0 3.657592 1.229517 1.084403 11 1 0 3.657949 -1.228577 1.084785 12 1 0 1.912634 -2.506622 -0.154430 13 1 0 -0.072170 -2.551544 -1.569385 14 1 0 -0.866271 1.042596 -2.147518 15 16 0 -2.037346 -0.000738 0.742605 16 1 0 -0.865770 -1.043957 -2.147459 17 1 0 -0.073138 2.550578 -1.569849 18 8 0 -3.159062 0.000772 -0.105136 19 8 0 -1.738294 0.001442 2.114810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468897 2.875028 2.438228 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438230 1.346697 7 C 1.343737 2.486757 3.780966 4.218251 3.674698 8 C 2.486758 1.343736 2.441569 3.674696 4.218248 9 H 3.499526 2.187606 1.090256 2.129672 3.441863 10 H 3.962774 3.470634 2.134067 1.089224 2.184278 11 H 3.470634 3.962772 3.393816 2.184277 1.089225 12 H 2.187605 3.499524 3.923168 3.441863 2.129671 13 H 2.137411 3.487374 4.664353 4.878118 4.044202 14 H 2.775393 2.144168 3.454187 4.602769 4.922229 15 S 3.415402 3.415471 4.300910 4.965727 4.965637 16 H 2.144158 2.775376 4.224039 4.922217 4.602760 17 H 3.487378 2.137413 2.702210 4.044200 4.878116 18 O 4.164257 4.163670 5.277379 6.104828 6.105185 19 O 4.054649 4.053982 4.531640 4.929061 4.929541 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923169 4.659065 2.637829 0.000000 10 H 3.393818 5.305239 4.573184 2.493027 0.000000 11 H 2.134068 4.573186 5.305236 4.305615 2.458094 12 H 1.090254 2.637832 4.659064 5.013292 4.305615 13 H 2.702213 1.080159 4.022039 5.614443 5.937183 14 H 4.224054 2.703255 1.081233 3.719015 5.562876 15 S 4.300728 3.371971 3.372012 4.763326 5.836323 16 H 3.454182 1.081231 2.703240 4.928640 6.006199 17 H 4.664354 4.022042 1.080162 2.437936 4.765355 18 O 5.278199 3.724540 3.723156 5.656525 7.027915 19 O 4.532680 4.300382 4.299037 4.975187 5.628987 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765359 2.437942 0.000000 14 H 6.006212 4.928658 3.725946 0.000000 15 S 5.836185 4.763031 3.964066 3.288277 0.000000 16 H 5.562870 3.719016 1.799108 2.086554 3.288368 17 H 5.937180 5.614444 5.102122 1.799103 3.964185 18 O 7.028431 5.657875 4.264650 3.242470 1.406028 19 O 5.629683 4.976857 4.781945 4.473462 1.404416 16 17 18 19 16 H 0.000000 17 H 3.725934 0.000000 18 O 3.243722 4.262608 0.000000 19 O 4.474494 4.779911 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012111 0.5945523 0.5793282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784840069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101095581E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179542 -0.000004863 -0.000230281 2 6 0.000179278 0.000004616 -0.000229840 3 6 0.000085310 -0.000007130 -0.000090469 4 6 -0.000017468 0.000004412 0.000035896 5 6 -0.000017400 -0.000004444 0.000035811 6 6 0.000085582 0.000007060 -0.000090732 7 6 0.000270892 0.000006864 -0.000347269 8 6 0.000269777 -0.000007013 -0.000346033 9 1 0.000007495 -0.000000750 -0.000008555 10 1 -0.000010794 -0.000001035 0.000009770 11 1 -0.000010790 0.000001037 0.000009766 12 1 0.000007534 0.000000746 -0.000008588 13 1 0.000022952 0.000000490 -0.000030635 14 1 0.000029823 -0.000000271 -0.000035423 15 16 -0.000476205 -0.000006924 0.000815159 16 1 0.000029942 0.000000252 -0.000035539 17 1 0.000022811 -0.000000498 -0.000030479 18 8 0.000012683 0.000003260 0.000112734 19 8 -0.000670962 0.000004192 0.000464707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815159 RMS 0.000195091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244851 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50448 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863870 -0.744365 -0.915508 2 6 0 0.863596 0.743865 -0.915659 3 6 0 1.927192 1.416509 -0.149800 4 6 0 2.869166 0.729422 0.524133 5 6 0 2.869386 -0.728887 0.524348 6 6 0 1.927639 -1.416460 -0.149408 7 6 0 -0.055496 -1.471388 -1.572609 8 6 0 -0.056112 1.470418 -1.572801 9 1 0 1.914553 2.506656 -0.158244 10 1 0 3.654997 1.229511 1.088739 11 1 0 3.655356 -1.228570 1.089121 12 1 0 1.915341 -2.506612 -0.157541 13 1 0 -0.064028 -2.551464 -1.580361 14 1 0 -0.856392 1.042281 -2.160422 15 16 0 -2.042649 -0.000821 0.751686 16 1 0 -0.855852 -1.043649 -2.160412 17 1 0 -0.065044 2.550492 -1.580765 18 8 0 -3.159110 0.000849 -0.102980 19 8 0 -1.753380 0.001543 2.126032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875035 2.468911 1.346696 0.000000 5 C 2.468911 2.875033 2.438223 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438225 1.346697 7 C 1.343718 2.486697 3.780924 4.218239 3.674707 8 C 2.486698 1.343718 2.441583 3.674705 4.218236 9 H 3.499503 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393806 2.184271 1.089220 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.137436 3.487335 4.664361 4.878190 4.044318 14 H 2.775107 2.144026 3.454126 4.602663 4.922038 15 S 3.432237 3.432325 4.310584 4.971013 4.970901 16 H 2.144016 2.775089 4.223774 4.922025 4.602653 17 H 3.487339 2.137438 2.702329 4.044315 4.878188 18 O 4.171321 4.170693 5.279844 6.104441 6.104820 19 O 4.081341 4.080623 4.552817 4.946091 4.946603 6 7 8 9 10 6 C 0.000000 7 C 2.441586 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923148 4.659008 2.637855 0.000000 10 H 3.393808 5.305223 4.573200 2.493033 0.000000 11 H 2.134072 4.573203 5.305220 4.305604 2.458081 12 H 1.090251 2.637859 4.659007 5.013268 4.305604 13 H 2.702332 1.080137 4.021896 5.614426 5.937256 14 H 4.223791 2.702867 1.081225 3.719039 5.562799 15 S 4.310359 3.393184 3.393245 4.772302 5.838707 16 H 3.454120 1.081223 2.702851 4.928335 6.005997 17 H 4.664362 4.021900 1.080140 2.438092 4.765496 18 O 5.280714 3.736270 3.734782 5.658991 7.025799 19 O 4.553928 4.328080 4.326623 4.994721 5.642200 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765501 2.438099 0.000000 14 H 6.006011 4.928354 3.725495 0.000000 15 S 5.838535 4.771935 3.982357 3.312951 0.000000 16 H 5.562792 3.719040 1.799153 2.085930 3.313049 17 H 5.937254 5.614427 5.101956 1.799148 3.982518 18 O 7.026345 5.660423 4.275102 3.258859 1.406037 19 O 5.642941 4.996504 4.807193 4.501268 1.404460 16 17 18 19 16 H 0.000000 17 H 3.725482 0.000000 18 O 3.260215 4.272911 0.000000 19 O 4.502397 4.804993 2.635255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931792 0.5927503 0.5764142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4021117270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956276175E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172756 -0.000004766 -0.000220522 2 6 0.000172480 0.000004521 -0.000220046 3 6 0.000082613 -0.000006951 -0.000087695 4 6 -0.000015699 0.000004295 0.000031737 5 6 -0.000015627 -0.000004330 0.000031644 6 6 0.000082906 0.000006882 -0.000087979 7 6 0.000260219 0.000006658 -0.000331252 8 6 0.000259040 -0.000006794 -0.000329959 9 1 0.000007240 -0.000000732 -0.000008260 10 1 -0.000010274 -0.000001008 0.000008993 11 1 -0.000010271 0.000001009 0.000008987 12 1 0.000007280 0.000000728 -0.000008295 13 1 0.000022014 0.000000471 -0.000029159 14 1 0.000028736 -0.000000218 -0.000033708 15 16 -0.000459450 -0.000007370 0.000787136 16 1 0.000028861 0.000000201 -0.000033831 17 1 0.000021869 -0.000000477 -0.000028997 18 8 0.000018983 0.000003447 0.000106941 19 8 -0.000653676 0.000004437 0.000444266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787136 RMS 0.000188083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554684 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74879 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869308 -0.744355 -0.922388 2 6 0 0.869022 0.743850 -0.922524 3 6 0 1.929699 1.416498 -0.152620 4 6 0 2.868877 0.729422 0.525218 5 6 0 2.869100 -0.728888 0.525430 6 6 0 1.930156 -1.416451 -0.152237 7 6 0 -0.047476 -1.471333 -1.583102 8 6 0 -0.048128 1.470356 -1.583249 9 1 0 1.917259 2.506643 -0.161355 10 1 0 3.652458 1.229505 1.092937 11 1 0 3.652820 -1.228563 1.093317 12 1 0 1.918062 -2.506601 -0.160666 13 1 0 -0.055915 -2.551386 -1.591217 14 1 0 -0.846535 1.041979 -2.173226 15 16 0 -2.047954 -0.000913 0.760786 16 1 0 -0.845953 -1.043354 -2.173269 17 1 0 -0.056985 2.550407 -1.591555 18 8 0 -3.159024 0.000935 -0.100896 19 8 0 -1.768643 0.001653 2.137237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875040 2.468924 1.346696 0.000000 5 C 2.468923 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438220 1.346697 7 C 1.343701 2.486637 3.780881 4.218228 3.674717 8 C 2.486638 1.343701 2.441598 3.674715 4.218225 9 H 3.499479 2.187606 1.090251 2.129664 3.441850 10 H 3.962774 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962772 3.393796 2.184264 1.089214 12 H 2.187605 3.499477 3.923124 3.441850 2.129663 13 H 2.137459 3.487296 4.664367 4.878258 4.044429 14 H 2.774834 2.143891 3.454068 4.602562 4.921855 15 S 3.449087 3.449197 4.320312 4.976355 4.976220 16 H 2.143881 2.774814 4.223522 4.921842 4.602552 17 H 3.487300 2.137461 2.702443 4.044426 4.878256 18 O 4.178249 4.177577 5.282196 6.103958 6.104360 19 O 4.108116 4.107344 4.574163 4.963351 4.963897 6 7 8 9 10 6 C 0.000000 7 C 2.441600 0.000000 8 C 3.780880 2.941689 0.000000 9 H 3.923126 4.658952 2.637881 0.000000 10 H 3.393799 5.305207 4.573217 2.493039 0.000000 11 H 2.134076 4.573220 5.305204 4.305594 2.458069 12 H 1.090249 2.637886 4.658951 5.013243 4.305594 13 H 2.702446 1.080116 4.021757 5.614407 5.937327 14 H 4.223539 2.702495 1.081219 3.719062 5.562726 15 S 4.320038 3.414361 3.414446 4.781328 5.841143 16 H 3.454063 1.081217 2.702477 4.928043 6.005805 17 H 4.664369 4.021760 1.080120 2.438243 4.765632 18 O 5.283122 3.747832 3.746230 5.661349 7.023597 19 O 4.575351 4.355804 4.354225 5.014416 5.655663 11 12 13 14 15 11 H 0.000000 12 H 2.493038 0.000000 13 H 4.765637 2.438250 0.000000 14 H 6.005819 4.928063 3.725061 0.000000 15 S 5.840936 4.780882 4.000631 3.337583 0.000000 16 H 5.562719 3.719064 1.799196 2.085332 3.337689 17 H 5.937324 5.614409 5.101793 1.799191 4.000838 18 O 7.024175 5.662871 4.285404 3.275047 1.406050 19 O 5.656454 5.016323 4.832475 4.529090 1.404506 16 17 18 19 16 H 0.000000 17 H 3.725048 0.000000 18 O 3.276517 4.283050 0.000000 19 O 4.530326 4.830094 2.634843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853301 0.5909266 0.5735133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281358826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778833618E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165925 -0.000004672 -0.000210819 2 6 0.000165637 0.000004427 -0.000210313 3 6 0.000079912 -0.000006771 -0.000084905 4 6 -0.000013975 0.000004180 0.000027744 5 6 -0.000013897 -0.000004221 0.000027639 6 6 0.000080221 0.000006704 -0.000085209 7 6 0.000249438 0.000006455 -0.000315345 8 6 0.000248192 -0.000006576 -0.000313988 9 1 0.000006989 -0.000000713 -0.000007971 10 1 -0.000009762 -0.000000981 0.000008242 11 1 -0.000009759 0.000000981 0.000008234 12 1 0.000007032 0.000000709 -0.000008009 13 1 0.000021078 0.000000453 -0.000027714 14 1 0.000027618 -0.000000171 -0.000032005 15 16 -0.000442547 -0.000007836 0.000759123 16 1 0.000027751 0.000000155 -0.000032133 17 1 0.000020924 -0.000000458 -0.000027543 18 8 0.000025349 0.000003640 0.000101220 19 8 -0.000636127 0.000004694 0.000423754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759123 RMS 0.000181071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006906185 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99310 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874743 -0.744344 -0.929228 2 6 0 0.874444 0.743834 -0.929350 3 6 0 1.932223 1.416486 -0.155461 4 6 0 2.868628 0.729422 0.526214 5 6 0 2.868855 -0.728889 0.526423 6 6 0 1.932691 -1.416443 -0.155089 7 6 0 -0.039482 -1.471279 -1.593494 8 6 0 -0.040174 1.470294 -1.593592 9 1 0 1.919979 2.506629 -0.164480 10 1 0 3.649979 1.229500 1.096994 11 1 0 3.650344 -1.228556 1.097373 12 1 0 1.920799 -2.506590 -0.163807 13 1 0 -0.047835 -2.551309 -1.601950 14 1 0 -0.836710 1.041688 -2.185917 15 16 0 -2.053259 -0.001015 0.769906 16 1 0 -0.836082 -1.043070 -2.186017 17 1 0 -0.048965 2.550325 -1.602216 18 8 0 -3.158793 0.001029 -0.098891 19 8 0 -1.784092 0.001776 2.148426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875044 2.468936 1.346697 0.000000 5 C 2.468936 2.875042 2.438212 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438215 1.346697 7 C 1.343686 2.486578 3.780840 4.218217 3.674727 8 C 2.486579 1.343685 2.441612 3.674725 4.218213 9 H 3.499455 2.187605 1.090249 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184260 11 H 3.470668 3.962771 3.393786 2.184258 1.089209 12 H 2.187604 3.499453 3.923102 3.441843 2.129660 13 H 2.137482 3.487257 4.664372 4.878324 4.044536 14 H 2.774571 2.143764 3.454015 4.602466 4.921681 15 S 3.465947 3.466081 4.330091 4.981757 4.981595 16 H 2.143753 2.774551 4.223279 4.921666 4.602455 17 H 3.487261 2.137484 2.702553 4.044533 4.878321 18 O 4.185027 4.184306 5.284427 6.103369 6.103797 19 O 4.134980 4.134147 4.595683 4.980848 4.981434 6 7 8 9 10 6 C 0.000000 7 C 2.441615 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923104 4.658897 2.637907 0.000000 10 H 3.393789 5.305192 4.573234 2.493046 0.000000 11 H 2.134080 4.573238 5.305188 4.305583 2.458056 12 H 1.090247 2.637912 4.658896 5.013219 4.305584 13 H 2.702556 1.080096 4.021620 5.614388 5.937394 14 H 4.223298 2.702135 1.081213 3.719085 5.562657 15 S 4.329763 3.435496 3.435606 4.790405 5.843636 16 H 3.454009 1.081211 2.702117 4.927763 6.005620 17 H 4.664373 4.021624 1.080100 2.438387 4.765763 18 O 5.285413 3.759206 3.757480 5.663591 7.021300 19 O 4.596956 4.383551 4.381837 5.034280 5.669387 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765769 2.438396 0.000000 14 H 6.005635 4.927784 3.724643 0.000000 15 S 5.843388 4.789871 4.018883 3.362159 0.000000 16 H 5.562650 3.719088 1.799237 2.084757 3.362273 17 H 5.937391 5.614390 5.101634 1.799232 4.019141 18 O 7.021914 5.665211 4.295541 3.291005 1.406065 19 O 5.670232 5.036322 4.857793 4.556915 1.404555 16 17 18 19 16 H 0.000000 17 H 3.724629 0.000000 18 O 3.292601 4.293009 0.000000 19 O 4.558270 4.855212 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776647 0.5890817 0.5706263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8566323779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568736922E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159027 -0.000004568 -0.000201122 2 6 0.000158723 0.000004319 -0.000200587 3 6 0.000077200 -0.000006587 -0.000082095 4 6 -0.000012267 0.000004067 0.000023897 5 6 -0.000012187 -0.000004112 0.000023781 6 6 0.000077525 0.000006521 -0.000082424 7 6 0.000238535 0.000006244 -0.000299518 8 6 0.000237218 -0.000006350 -0.000298090 9 1 0.000006741 -0.000000694 -0.000007686 10 1 -0.000009249 -0.000000954 0.000007509 11 1 -0.000009245 0.000000953 0.000007500 12 1 0.000006786 0.000000690 -0.000007727 13 1 0.000020134 0.000000437 -0.000026284 14 1 0.000026470 -0.000000128 -0.000030312 15 16 -0.000425514 -0.000008321 0.000731040 16 1 0.000026611 0.000000113 -0.000030446 17 1 0.000019972 -0.000000440 -0.000026105 18 8 0.000031793 0.000003843 0.000095547 19 8 -0.000618273 0.000004966 0.000403122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731040 RMS 0.000174039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007304013 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23742 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880172 -0.744334 -0.936028 2 6 0 0.879858 0.743818 -0.936133 3 6 0 1.934766 1.416475 -0.158326 4 6 0 2.868423 0.729422 0.527120 5 6 0 2.868654 -0.728889 0.527325 6 6 0 1.935245 -1.416435 -0.157966 7 6 0 -0.031522 -1.471225 -1.603782 8 6 0 -0.032257 1.470234 -1.603826 9 1 0 1.922716 2.506616 -0.167622 10 1 0 3.647565 1.229494 1.100906 11 1 0 3.647934 -1.228550 1.101283 12 1 0 1.923554 -2.506579 -0.166968 13 1 0 -0.039794 -2.551235 -1.612557 14 1 0 -0.826928 1.041407 -2.198482 15 16 0 -2.058561 -0.001129 0.779047 16 1 0 -0.826249 -1.042796 -2.198645 17 1 0 -0.040988 2.550244 -1.612744 18 8 0 -3.158403 0.001133 -0.096972 19 8 0 -1.799737 0.001911 2.159597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875048 2.468948 1.346697 0.000000 5 C 2.468947 2.875045 2.438207 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438210 1.346698 7 C 1.343671 2.486521 3.780799 4.218207 3.674738 8 C 2.486522 1.343670 2.441626 3.674735 4.218202 9 H 3.499431 2.187605 1.090247 2.129659 3.441837 10 H 3.962772 3.470678 2.134083 1.089204 2.184254 11 H 3.470678 3.962769 3.393776 2.184251 1.089204 12 H 2.187604 3.499428 3.923080 3.441837 2.129657 13 H 2.137504 3.487217 4.664376 4.878387 4.044640 14 H 2.774320 2.143643 3.453964 4.602376 4.921514 15 S 3.482813 3.482972 4.339922 4.987218 4.987028 16 H 2.143631 2.774298 4.223046 4.921499 4.602364 17 H 3.487222 2.137506 2.702659 4.044636 4.878383 18 O 4.191637 4.190862 5.286523 6.102665 6.103121 19 O 4.161932 4.161033 4.617387 4.998597 4.999224 6 7 8 9 10 6 C 0.000000 7 C 2.441630 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637933 0.000000 10 H 3.393780 5.305177 4.573251 2.493052 0.000000 11 H 2.134084 4.573255 5.305172 4.305573 2.458044 12 H 1.090244 2.637937 4.658841 5.013195 4.305573 13 H 2.702663 1.080077 4.021485 5.614369 5.937458 14 H 4.223067 2.701788 1.081208 3.719109 5.562592 15 S 4.339536 3.456580 3.456718 4.799534 5.846187 16 H 3.453958 1.081205 2.701768 4.927492 6.005443 17 H 4.664377 4.021489 1.080082 2.438527 4.765890 18 O 5.287576 3.770371 3.768508 5.665704 7.018902 19 O 4.618754 4.411319 4.409457 5.054320 5.683386 11 12 13 14 15 11 H 0.000000 12 H 2.493051 0.000000 13 H 4.765896 2.438536 0.000000 14 H 6.005459 4.927515 3.724240 0.000000 15 S 5.845895 4.798903 4.037107 3.386662 0.000000 16 H 5.562584 3.719111 1.799277 2.084203 3.386785 17 H 5.937455 5.614370 5.101478 1.799272 4.037420 18 O 7.019555 5.667433 4.305496 3.306703 1.406082 19 O 5.684292 5.056512 4.883144 4.584731 1.404606 16 17 18 19 16 H 0.000000 17 H 3.724224 0.000000 18 O 3.308437 4.302767 0.000000 19 O 4.586215 4.880344 2.634023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701843 0.5872159 0.5677541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876812073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325902233E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152048 -0.000004459 -0.000191417 2 6 0.000151730 0.000004206 -0.000190847 3 6 0.000074470 -0.000006395 -0.000079257 4 6 -0.000010552 0.000003948 0.000020174 5 6 -0.000010468 -0.000003998 0.000020047 6 6 0.000074815 0.000006331 -0.000079611 7 6 0.000227508 0.000006023 -0.000283748 8 6 0.000226112 -0.000006115 -0.000282245 9 1 0.000006492 -0.000000674 -0.000007401 10 1 -0.000008731 -0.000000926 0.000006795 11 1 -0.000008727 0.000000924 0.000006785 12 1 0.000006540 0.000000671 -0.000007445 13 1 0.000019184 0.000000420 -0.000024870 14 1 0.000025290 -0.000000089 -0.000028626 15 16 -0.000408382 -0.000008824 0.000702849 16 1 0.000025440 0.000000076 -0.000028766 17 1 0.000019012 -0.000000423 -0.000024681 18 8 0.000038317 0.000004052 0.000089921 19 8 -0.000600097 0.000005252 0.000382343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702849 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007756362 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48173 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885592 -0.744323 -0.942783 2 6 0 0.885262 0.743802 -0.942869 3 6 0 1.937327 1.416464 -0.161215 4 6 0 2.868266 0.729422 0.527930 5 6 0 2.868501 -0.728890 0.528131 6 6 0 1.937819 -1.416427 -0.160869 7 6 0 -0.023600 -1.471172 -1.613958 8 6 0 -0.024383 1.470174 -1.613943 9 1 0 1.925470 2.506602 -0.170783 10 1 0 3.645224 1.229488 1.104665 11 1 0 3.645596 -1.228543 1.105039 12 1 0 1.926328 -2.506568 -0.170150 13 1 0 -0.031797 -2.551162 -1.623036 14 1 0 -0.817202 1.041136 -2.210907 15 16 0 -2.063859 -0.001254 0.788209 16 1 0 -0.816466 -1.042531 -2.211140 17 1 0 -0.033062 2.550164 -1.623135 18 8 0 -3.157840 0.001248 -0.095148 19 8 0 -1.815586 0.002060 2.170749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875051 2.468959 1.346698 0.000000 5 C 2.468958 2.875048 2.438202 1.458312 0.000000 6 C 1.473192 2.527051 2.832891 2.438205 1.346699 7 C 1.343657 2.486464 3.780759 4.218197 3.674748 8 C 2.486465 1.343656 2.441641 3.674745 4.218192 9 H 3.499406 2.187604 1.090244 2.129656 3.441831 10 H 3.962770 3.470688 2.134086 1.089199 2.184247 11 H 3.470688 3.962767 3.393766 2.184245 1.089199 12 H 2.187603 3.499403 3.923058 3.441830 2.129654 13 H 2.137525 3.487178 4.664378 4.878447 4.044740 14 H 2.774077 2.143528 3.453916 4.602289 4.921354 15 S 3.499678 3.499866 4.349807 4.992744 4.992521 16 H 2.143515 2.774054 4.222822 4.921338 4.602277 17 H 3.487183 2.137528 2.702762 4.044736 4.878444 18 O 4.198059 4.197224 5.288471 6.101837 6.102324 19 O 4.188978 4.188005 4.639284 5.016611 5.017285 6 7 8 9 10 6 C 0.000000 7 C 2.441644 0.000000 8 C 3.780757 2.941346 0.000000 9 H 3.923061 4.658789 2.637958 0.000000 10 H 3.393770 5.305162 4.573268 2.493059 0.000000 11 H 2.134087 4.573272 5.305157 4.305563 2.458031 12 H 1.090242 2.637963 4.658787 5.013171 4.305563 13 H 2.702765 1.080059 4.021353 5.614348 5.937520 14 H 4.222844 2.701452 1.081203 3.719132 5.562530 15 S 4.349355 3.477603 3.477772 4.808716 5.848803 16 H 3.453909 1.081201 2.701431 4.927232 6.005273 17 H 4.664380 4.021358 1.080064 2.438662 4.766012 18 O 5.289598 3.781304 3.779290 5.667676 7.016395 19 O 4.640754 4.439103 4.437078 5.074545 5.697680 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766019 2.438672 0.000000 14 H 6.005290 4.927256 3.723850 0.000000 15 S 5.848462 4.807978 4.055294 3.411075 0.000000 16 H 5.562521 3.719135 1.799316 2.083667 3.411209 17 H 5.937516 5.614350 5.101326 1.799310 4.055669 18 O 7.017092 5.669526 4.315250 3.322106 1.406101 19 O 5.698652 5.076903 4.908528 4.612522 1.404659 16 17 18 19 16 H 0.000000 17 H 3.723833 0.000000 18 O 3.323993 4.312303 0.000000 19 O 4.614148 4.905485 2.633616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628910 0.5853296 0.5648972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213691951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050234116E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144995 -0.000004341 -0.000181703 2 6 0.000144659 0.000004081 -0.000181094 3 6 0.000071722 -0.000006195 -0.000076383 4 6 -0.000008813 0.000003827 0.000016566 5 6 -0.000008726 -0.000003882 0.000016425 6 6 0.000072090 0.000006132 -0.000076763 7 6 0.000216359 0.000005791 -0.000268031 8 6 0.000214880 -0.000005867 -0.000266450 9 1 0.000006243 -0.000000654 -0.000007115 10 1 -0.000008205 -0.000000896 0.000006099 11 1 -0.000008201 0.000000894 0.000006087 12 1 0.000006294 0.000000651 -0.000007162 13 1 0.000018228 0.000000404 -0.000023469 14 1 0.000024083 -0.000000053 -0.000026950 15 16 -0.000391209 -0.000009349 0.000674549 16 1 0.000024243 0.000000041 -0.000027097 17 1 0.000018046 -0.000000405 -0.000023268 18 8 0.000044911 0.000004268 0.000084358 19 8 -0.000581599 0.000005552 0.000361402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674549 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008274333 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72604 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890999 -0.744312 -0.949491 2 6 0 0.890653 0.743786 -0.949556 3 6 0 1.939909 1.416453 -0.164131 4 6 0 2.868162 0.729421 0.528640 5 6 0 2.868401 -0.728890 0.528837 6 6 0 1.940414 -1.416419 -0.163799 7 6 0 -0.015723 -1.471120 -1.624015 8 6 0 -0.016560 1.470115 -1.623935 9 1 0 1.928242 2.506589 -0.173964 10 1 0 3.642963 1.229482 1.108264 11 1 0 3.643340 -1.228537 1.108635 12 1 0 1.929124 -2.506558 -0.173354 13 1 0 -0.023848 -2.551090 -1.633381 14 1 0 -0.807542 1.040874 -2.223178 15 16 0 -2.069152 -0.001393 0.797395 16 1 0 -0.806743 -1.042276 -2.223488 17 1 0 -0.025194 2.550086 -1.633383 18 8 0 -3.157088 0.001374 -0.093429 19 8 0 -1.831654 0.002226 2.181881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875053 2.468970 1.346699 0.000000 5 C 2.468969 2.875050 2.438196 1.458311 0.000000 6 C 1.473197 2.527034 2.832872 2.438199 1.346700 7 C 1.343644 2.486407 3.780719 4.218187 3.674759 8 C 2.486408 1.343643 2.441655 3.674756 4.218181 9 H 3.499381 2.187603 1.090242 2.129654 3.441824 10 H 3.962767 3.470697 2.134090 1.089193 2.184240 11 H 3.470697 3.962764 3.393756 2.184238 1.089194 12 H 2.187602 3.499378 3.923037 3.441823 2.129652 13 H 2.137545 3.487139 4.664380 4.878505 4.044837 14 H 2.773844 2.143418 3.453871 4.602207 4.921200 15 S 3.516538 3.516757 4.359747 4.998339 4.998081 16 H 2.143404 2.773819 4.222606 4.921184 4.602194 17 H 3.487145 2.137549 2.702861 4.044833 4.878501 18 O 4.204271 4.203372 5.290257 6.100873 6.101395 19 O 4.216117 4.215064 4.661383 5.034907 5.035634 6 7 8 9 10 6 C 0.000000 7 C 2.441659 0.000000 8 C 3.780717 2.941235 0.000000 9 H 3.923039 4.658735 2.637982 0.000000 10 H 3.393760 5.305147 4.573284 2.493066 0.000000 11 H 2.134091 4.573289 5.305142 4.305553 2.458019 12 H 1.090239 2.637988 4.658734 5.013147 4.305553 13 H 2.702865 1.080042 4.021223 5.614327 5.937580 14 H 4.222629 2.701127 1.081200 3.719155 5.562471 15 S 4.359222 3.498556 3.498758 4.817954 5.851492 16 H 3.453864 1.081197 2.701104 4.926980 6.005110 17 H 4.664382 4.021228 1.080047 2.438792 4.766130 18 O 5.291466 3.791979 3.789797 5.669494 7.013772 19 O 4.662968 4.466900 4.464694 5.094964 5.712289 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766138 2.438803 0.000000 14 H 6.005128 4.927006 3.723472 0.000000 15 S 5.851096 4.817096 4.073438 3.435381 0.000000 16 H 5.562462 3.719158 1.799353 2.083150 3.435527 17 H 5.937575 5.614329 5.101177 1.799347 4.073880 18 O 7.014518 5.671478 4.324779 3.337178 1.406121 19 O 5.713335 5.097507 4.933944 4.640274 1.404713 16 17 18 19 16 H 0.000000 17 H 3.723454 0.000000 18 O 3.339233 4.321592 0.000000 19 O 4.642057 4.930632 2.633212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557872 0.5834230 0.5620566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577881598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741672096E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137874 -0.000004215 -0.000171979 2 6 0.000137521 0.000003947 -0.000171332 3 6 0.000068960 -0.000005982 -0.000073476 4 6 -0.000007038 0.000003697 0.000013070 5 6 -0.000006944 -0.000003760 0.000012912 6 6 0.000069351 0.000005920 -0.000073884 7 6 0.000205114 0.000005547 -0.000252390 8 6 0.000203542 -0.000005608 -0.000250720 9 1 0.000005993 -0.000000632 -0.000006827 10 1 -0.000007669 -0.000000865 0.000005419 11 1 -0.000007664 0.000000862 0.000005408 12 1 0.000006048 0.000000629 -0.000006878 13 1 0.000017267 0.000000388 -0.000022080 14 1 0.000022851 -0.000000021 -0.000025285 15 16 -0.000374054 -0.000009890 0.000646155 16 1 0.000023021 0.000000009 -0.000025439 17 1 0.000017074 -0.000000387 -0.000021869 18 8 0.000051555 0.000004492 0.000078889 19 8 -0.000562801 0.000005867 0.000340304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646155 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008869054 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97036 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896391 -0.744301 -0.956146 2 6 0 0.896025 0.743770 -0.956188 3 6 0 1.942513 1.416442 -0.167073 4 6 0 2.868118 0.729420 0.529244 5 6 0 2.868363 -0.728891 0.529436 6 6 0 1.943034 -1.416411 -0.166759 7 6 0 -0.007899 -1.471069 -1.633946 8 6 0 -0.008796 1.470057 -1.633792 9 1 0 1.931036 2.506575 -0.177167 10 1 0 3.640794 1.229476 1.111693 11 1 0 3.641176 -1.228530 1.112059 12 1 0 1.931943 -2.506547 -0.176583 13 1 0 -0.015956 -2.551021 -1.643584 14 1 0 -0.797963 1.040621 -2.235279 15 16 0 -2.074439 -0.001548 0.806605 16 1 0 -0.797095 -1.042030 -2.235674 17 1 0 -0.017390 2.550011 -1.643479 18 8 0 -3.156130 0.001514 -0.091825 19 8 0 -1.847953 0.002409 2.192990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875055 2.468980 1.346700 0.000000 5 C 2.468979 2.875051 2.438191 1.458311 0.000000 6 C 1.473202 2.527016 2.832853 2.438194 1.346701 7 C 1.343632 2.486352 3.780680 4.218177 3.674769 8 C 2.486353 1.343630 2.441669 3.674766 4.218171 9 H 3.499356 2.187602 1.090240 2.129652 3.441817 10 H 3.962764 3.470705 2.134094 1.089188 2.184233 11 H 3.470705 3.962760 3.393746 2.184230 1.089188 12 H 2.187600 3.499353 3.923015 3.441817 2.129650 13 H 2.137565 3.487101 4.664381 4.878561 4.044931 14 H 2.773620 2.143314 3.453828 4.602129 4.921053 15 S 3.533384 3.533638 4.369742 5.004010 5.003713 16 H 2.143299 2.773593 4.222398 4.921035 4.602115 17 H 3.487107 2.137569 2.702956 4.044927 4.878557 18 O 4.210251 4.209279 5.291866 6.099766 6.100325 19 O 4.243354 4.242211 4.683697 5.053506 5.054290 6 7 8 9 10 6 C 0.000000 7 C 2.441673 0.000000 8 C 3.780678 2.941126 0.000000 9 H 3.923018 4.658683 2.638006 0.000000 10 H 3.393751 5.305133 4.573300 2.493073 0.000000 11 H 2.134095 4.573305 5.305127 4.305543 2.458007 12 H 1.090237 2.638012 4.658681 5.013123 4.305543 13 H 2.702961 1.080025 4.021097 5.614306 5.937637 14 H 4.222422 2.700812 1.081197 3.719178 5.562414 15 S 4.369138 3.519427 3.519665 4.827247 5.854263 16 H 3.453821 1.081194 2.700788 4.926737 6.004952 17 H 4.664383 4.021102 1.080031 2.438918 4.766245 18 O 5.293166 3.802366 3.799999 5.671144 7.011029 19 O 4.685408 4.494705 4.492299 5.115588 5.727237 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766253 2.438930 0.000000 14 H 6.004972 4.926765 3.723108 0.000000 15 S 5.853807 4.826259 4.091527 3.459561 0.000000 16 H 5.562405 3.719181 1.799390 2.082651 3.459721 17 H 5.937632 5.614308 5.101032 1.799383 4.092043 18 O 7.011827 5.673274 4.334061 3.351878 1.406144 19 O 5.728365 5.118335 4.959387 4.667968 1.404769 16 17 18 19 16 H 0.000000 17 H 3.723088 0.000000 18 O 3.354119 4.330607 0.000000 19 O 4.669927 4.955777 2.632813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488761 0.5814961 0.5592329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7970400643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 -0.000001 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400210945E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130704 -0.000004079 -0.000162267 2 6 0.000130332 0.000003803 -0.000161577 3 6 0.000066188 -0.000005756 -0.000070535 4 6 -0.000005216 0.000003559 0.000009682 5 6 -0.000005118 -0.000003627 0.000009512 6 6 0.000066605 0.000005695 -0.000070975 7 6 0.000193795 0.000005289 -0.000236844 8 6 0.000192124 -0.000005335 -0.000235082 9 1 0.000005743 -0.000000609 -0.000006537 10 1 -0.000007120 -0.000000831 0.000004760 11 1 -0.000007115 0.000000827 0.000004746 12 1 0.000005802 0.000000606 -0.000006592 13 1 0.000016305 0.000000370 -0.000020707 14 1 0.000021597 0.000000010 -0.000023634 15 16 -0.000356984 -0.000010459 0.000617706 16 1 0.000021778 -0.000000020 -0.000023797 17 1 0.000016099 -0.000000368 -0.000020483 18 8 0.000058221 0.000004726 0.000073562 19 8 -0.000543740 0.000006202 0.000319064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617706 RMS 0.000145743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009556298 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21467 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901763 -0.744290 -0.962743 2 6 0 0.901376 0.743753 -0.962759 3 6 0 1.945141 1.416431 -0.170043 4 6 0 2.868142 0.729419 0.529735 5 6 0 2.868392 -0.728891 0.529920 6 6 0 1.945680 -1.416403 -0.169748 7 6 0 -0.000137 -1.471019 -1.643740 8 6 0 -0.001100 1.470000 -1.643505 9 1 0 1.933851 2.506561 -0.180391 10 1 0 3.638729 1.229470 1.114938 11 1 0 3.639117 -1.228524 1.115300 12 1 0 1.934787 -2.506537 -0.179838 13 1 0 -0.008127 -2.550954 -1.653639 14 1 0 -0.788480 1.040376 -2.247191 15 16 0 -2.079719 -0.001721 0.815839 16 1 0 -0.787533 -1.041792 -2.247680 17 1 0 -0.009660 2.549937 -1.653413 18 8 0 -3.154948 0.001669 -0.090349 19 8 0 -1.864498 0.002614 2.204073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875057 2.468990 1.346701 0.000000 5 C 2.468989 2.875052 2.438185 1.458310 0.000000 6 C 1.473207 2.526997 2.832834 2.438189 1.346702 7 C 1.343620 2.486298 3.780642 4.218168 3.674780 8 C 2.486299 1.343619 2.441683 3.674776 4.218161 9 H 3.499331 2.187601 1.090238 2.129651 3.441811 10 H 3.962760 3.470713 2.134097 1.089182 2.184226 11 H 3.470713 3.962756 3.393736 2.184223 1.089183 12 H 2.187599 3.499327 3.922993 3.441810 2.129648 13 H 2.137585 3.487063 4.664381 4.878615 4.045022 14 H 2.773404 2.143214 3.453788 4.602054 4.920912 15 S 3.550211 3.550502 4.379796 5.009765 5.009424 16 H 2.143198 2.773375 4.222197 4.920893 4.602039 17 H 3.487069 2.137589 2.703049 4.045017 4.878610 18 O 4.215974 4.214920 5.293280 6.098503 6.099105 19 O 4.270690 4.269446 4.706236 5.072428 5.073277 6 7 8 9 10 6 C 0.000000 7 C 2.441687 0.000000 8 C 3.780640 2.941020 0.000000 9 H 3.922997 4.658631 2.638029 0.000000 10 H 3.393741 5.305119 4.573316 2.493080 0.000000 11 H 2.134098 4.573321 5.305112 4.305532 2.457994 12 H 1.090235 2.638036 4.658629 5.013098 4.305533 13 H 2.703054 1.080009 4.020973 5.614285 5.937691 14 H 4.222223 2.700509 1.081195 3.719200 5.562360 15 S 4.379104 3.540202 3.540479 4.836600 5.857127 16 H 3.453780 1.081191 2.700482 4.926503 6.004801 17 H 4.664383 4.020979 1.080016 2.439039 4.766355 18 O 5.294681 3.812436 3.809863 5.672607 7.008157 19 O 4.708089 4.522511 4.519882 5.136426 5.742551 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766364 2.439052 0.000000 14 H 6.004821 4.926533 3.722755 0.000000 15 S 5.856604 4.835466 4.109550 3.483592 0.000000 16 H 5.562350 3.719204 1.799425 2.082168 3.483768 17 H 5.937686 5.614287 5.100891 1.799418 4.110146 18 O 7.009014 5.674901 4.343068 3.366163 1.406167 19 O 5.743771 5.139401 4.984853 4.695585 1.404825 16 17 18 19 16 H 0.000000 17 H 3.722735 0.000000 18 O 3.368611 4.339317 0.000000 19 O 4.697739 4.980911 2.632420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421618 0.5795491 0.5564270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5392376838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 -0.000001 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025927656E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-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 0.000123513 -0.000003934 -0.000152592 2 6 0.000123119 0.000003645 -0.000151854 3 6 0.000063414 -0.000005515 -0.000067569 4 6 -0.000003344 0.000003407 0.000006413 5 6 -0.000003240 -0.000003483 0.000006224 6 6 0.000063859 0.000005453 -0.000068042 7 6 0.000182439 0.000005019 -0.000221434 8 6 0.000180659 -0.000005051 -0.000219569 9 1 0.000005494 -0.000000583 -0.000006246 10 1 -0.000006560 -0.000000795 0.000004121 11 1 -0.000006554 0.000000790 0.000004105 12 1 0.000005557 0.000000581 -0.000006305 13 1 0.000015341 0.000000353 -0.000019349 14 1 0.000020327 0.000000036 -0.000022004 15 16 -0.000340082 -0.000011047 0.000589257 16 1 0.000020519 -0.000000046 -0.000022175 17 1 0.000015122 -0.000000349 -0.000019113 18 8 0.000064880 0.000004966 0.000068430 19 8 -0.000524464 0.000006552 0.000297701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589257 RMS 0.000138691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010354538 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45898 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907111 -0.744280 -0.969276 2 6 0 0.906699 0.743737 -0.969263 3 6 0 1.947796 1.416419 -0.173042 4 6 0 2.868242 0.729417 0.530105 5 6 0 2.868499 -0.728892 0.530283 6 6 0 1.948355 -1.416396 -0.172769 7 6 0 0.007556 -1.470972 -1.653385 8 6 0 0.006518 1.469945 -1.653060 9 1 0 1.936691 2.506547 -0.183638 10 1 0 3.636782 1.229463 1.117988 11 1 0 3.637177 -1.228518 1.118344 12 1 0 1.937658 -2.506527 -0.183120 13 1 0 -0.000370 -2.550889 -1.663534 14 1 0 -0.779110 1.040140 -2.258895 15 16 0 -2.084990 -0.001913 0.825098 16 1 0 -0.778075 -1.041562 -2.259490 17 1 0 -0.002015 2.549865 -1.663173 18 8 0 -3.153523 0.001840 -0.089012 19 8 0 -1.881304 0.002843 2.215128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875058 2.469000 1.346702 0.000000 5 C 2.468999 2.875053 2.438179 1.458309 0.000000 6 C 1.473211 2.526979 2.832815 2.438184 1.346703 7 C 1.343609 2.486245 3.780605 4.218159 3.674790 8 C 2.486246 1.343608 2.441696 3.674786 4.218151 9 H 3.499305 2.187599 1.090236 2.129650 3.441804 10 H 3.962756 3.470720 2.134100 1.089177 2.184219 11 H 3.470720 3.962751 3.393726 2.184215 1.089177 12 H 2.187597 3.499302 3.922972 3.441804 2.129647 13 H 2.137604 3.487025 4.664381 4.878667 4.045110 14 H 2.773195 2.143119 3.453749 4.601983 4.920776 15 S 3.567009 3.567342 4.389911 5.015613 5.015223 16 H 2.143101 2.773165 4.222003 4.920756 4.601967 17 H 3.487032 2.137609 2.703138 4.045105 4.878662 18 O 4.221410 4.220267 5.294483 6.097075 6.097724 19 O 4.298125 4.296770 4.729013 5.091699 5.092619 6 7 8 9 10 6 C 0.000000 7 C 2.441701 0.000000 8 C 3.780602 2.940917 0.000000 9 H 3.922976 4.658581 2.638050 0.000000 10 H 3.393731 5.305105 4.573330 2.493087 0.000000 11 H 2.134101 4.573337 5.305098 4.305522 2.457981 12 H 1.090232 2.638058 4.658579 5.013074 4.305523 13 H 2.703143 1.079994 4.020853 5.614264 5.937744 14 H 4.222032 2.700216 1.081194 3.719222 5.562309 15 S 4.389120 3.560866 3.561185 4.846013 5.860098 16 H 3.453741 1.081190 2.700188 4.926276 6.004655 17 H 4.664383 4.020860 1.080001 2.439155 4.766462 18 O 5.295995 3.822153 3.819350 5.673868 7.005151 19 O 4.731024 4.550310 4.547432 5.157490 5.758263 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 4.766472 2.439169 0.000000 14 H 6.004676 4.926309 3.722416 0.000000 15 S 5.859500 4.844718 4.127494 3.507451 0.000000 16 H 5.562298 3.719226 1.799460 2.081703 3.507646 17 H 5.937737 5.614266 5.100754 1.799453 4.128178 18 O 7.006075 5.676345 4.351772 3.379985 1.406191 19 O 5.759585 5.160718 5.010337 4.723103 1.404882 16 17 18 19 16 H 0.000000 17 H 3.722393 0.000000 18 O 3.382664 4.347691 0.000000 19 O 4.725474 5.006024 2.632034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356492 0.5775819 0.5536395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2845073035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618997752E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116325 -0.000003778 -0.000142972 2 6 0.000115909 0.000003476 -0.000142183 3 6 0.000060644 -0.000005256 -0.000064593 4 6 -0.000001418 0.000003243 0.000003267 5 6 -0.000001308 -0.000003328 0.000003061 6 6 0.000061126 0.000005194 -0.000065106 7 6 0.000171085 0.000004736 -0.000206202 8 6 0.000169186 -0.000004753 -0.000204228 9 1 0.000005244 -0.000000557 -0.000005952 10 1 -0.000005987 -0.000000757 0.000003506 11 1 -0.000005982 0.000000751 0.000003491 12 1 0.000005312 0.000000555 -0.000006016 13 1 0.000014383 0.000000334 -0.000018014 14 1 0.000019042 0.000000059 -0.000020396 15 16 -0.000323433 -0.000011663 0.000560888 16 1 0.000019246 -0.000000067 -0.000020575 17 1 0.000014148 -0.000000329 -0.000017762 18 8 0.000071500 0.000005217 0.000063548 19 8 -0.000505021 0.000006925 0.000276239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560888 RMS 0.000131690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011287593 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70329 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912430 -0.744270 -0.975738 2 6 0 0.911990 0.743720 -0.975692 3 6 0 1.950480 1.416407 -0.176070 4 6 0 2.868429 0.729416 0.530346 5 6 0 2.868693 -0.728892 0.530515 6 6 0 1.951062 -1.416389 -0.175823 7 6 0 0.015168 -1.470926 -1.662870 8 6 0 0.014046 1.469891 -1.662442 9 1 0 1.939556 2.506533 -0.186909 10 1 0 3.634970 1.229457 1.120825 11 1 0 3.635372 -1.228512 1.121174 12 1 0 1.940561 -2.506517 -0.186431 13 1 0 0.007305 -2.550826 -1.673259 14 1 0 -0.769869 1.039912 -2.270368 15 16 0 -2.090253 -0.002128 0.834383 16 1 0 -0.768736 -1.041341 -2.271081 17 1 0 0.005535 2.549795 -1.672746 18 8 0 -3.151833 0.002032 -0.087828 19 8 0 -1.898389 0.003099 2.226149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526963 1.473216 0.000000 4 C 2.875059 2.469009 1.346704 0.000000 5 C 2.469008 2.875054 2.438173 1.458308 0.000000 6 C 1.473215 2.526961 2.832796 2.438178 1.346704 7 C 1.343599 2.486194 3.780569 4.218151 3.674800 8 C 2.486195 1.343598 2.441708 3.674796 4.218142 9 H 3.499280 2.187597 1.090234 2.129649 3.441798 10 H 3.962751 3.470727 2.134103 1.089171 2.184211 11 H 3.470727 3.962746 3.393715 2.184207 1.089172 12 H 2.187596 3.499276 3.922950 3.441797 2.129645 13 H 2.137623 3.486988 4.664380 4.878718 4.045195 14 H 2.772995 2.143027 3.453713 4.601914 4.920645 15 S 3.583770 3.584149 4.400089 5.021565 5.021122 16 H 2.143009 2.772962 4.221817 4.920624 4.601897 17 H 3.486996 2.137628 2.703224 4.045189 4.878711 18 O 4.226533 4.225288 5.295455 6.095472 6.096173 19 O 4.325661 4.324181 4.752041 5.111344 5.112344 6 7 8 9 10 6 C 0.000000 7 C 2.441714 0.000000 8 C 3.780566 2.940818 0.000000 9 H 3.922955 4.658531 2.638070 0.000000 10 H 3.393721 5.305091 4.573344 2.493095 0.000000 11 H 2.134105 4.573352 5.305083 4.305512 2.457969 12 H 1.090230 2.638079 4.658529 5.013050 4.305513 13 H 2.703230 1.079979 4.020738 5.614242 5.937794 14 H 4.221848 2.699935 1.081193 3.719243 5.562259 15 S 4.399190 3.581401 3.581766 4.855490 5.863193 16 H 3.453703 1.081189 2.699904 4.926057 6.004514 17 H 4.664383 4.020745 1.079986 2.439267 4.766564 18 O 5.297093 3.831482 3.828421 5.674909 7.002008 19 O 4.754229 4.578091 4.574935 5.178790 5.774406 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 4.766575 2.439282 0.000000 14 H 6.004537 4.926092 3.722088 0.000000 15 S 5.862512 4.854017 4.145343 3.531110 0.000000 16 H 5.562248 3.719247 1.799493 2.081254 3.531328 17 H 5.937787 5.614245 5.100621 1.799486 4.146123 18 O 7.003005 5.677589 4.360140 3.393291 1.406216 19 O 5.775842 5.182302 5.035830 4.750495 1.404939 16 17 18 19 16 H 0.000000 17 H 3.722064 0.000000 18 O 3.396229 4.355690 0.000000 19 O 4.753110 5.031101 2.631656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293443 0.5755945 0.5508715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0329899312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 -0.000001 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179708758E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109180 -0.000003607 -0.000133450 2 6 0.000108740 0.000003288 -0.000132604 3 6 0.000057890 -0.000004978 -0.000061610 4 6 0.000000558 0.000003057 0.000000255 5 6 0.000000674 -0.000003151 0.000000028 6 6 0.000058408 0.000004915 -0.000062162 7 6 0.000159770 0.000004435 -0.000191189 8 6 0.000157743 -0.000004438 -0.000189097 9 1 0.000004999 -0.000000529 -0.000005661 10 1 -0.000005404 -0.000000715 0.000002917 11 1 -0.000005398 0.000000707 0.000002898 12 1 0.000005071 0.000000528 -0.000005729 13 1 0.000013427 0.000000314 -0.000016697 14 1 0.000017749 0.000000075 -0.000018821 15 16 -0.000307126 -0.000012307 0.000532679 16 1 0.000017969 -0.000000083 -0.000019012 17 1 0.000013177 -0.000000307 -0.000016429 18 8 0.000078050 0.000005478 0.000058989 19 8 -0.000485478 0.000007319 0.000254696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532679 RMS 0.000124766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012384318 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94760 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917714 -0.744260 -0.982121 2 6 0 0.917244 0.743703 -0.982038 3 6 0 1.953197 1.416396 -0.179130 4 6 0 2.868714 0.729414 0.530446 5 6 0 2.868987 -0.728893 0.530605 6 6 0 1.953804 -1.416382 -0.178912 7 6 0 0.022687 -1.470882 -1.672178 8 6 0 0.021470 1.469839 -1.671635 9 1 0 1.942451 2.506519 -0.190203 10 1 0 3.633311 1.229450 1.123434 11 1 0 3.633722 -1.228506 1.123775 12 1 0 1.943498 -2.506507 -0.189771 13 1 0 0.014887 -2.550766 -1.682798 14 1 0 -0.760780 1.039693 -2.281584 15 16 0 -2.095505 -0.002370 0.843691 16 1 0 -0.759536 -1.041129 -2.282431 17 1 0 0.012975 2.549728 -1.682115 18 8 0 -3.149856 0.002245 -0.086812 19 8 0 -1.915771 0.003387 2.237131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526945 1.473220 0.000000 4 C 2.875060 2.469018 1.346705 0.000000 5 C 2.469017 2.875054 2.438167 1.458307 0.000000 6 C 1.473219 2.526942 2.832777 2.438173 1.346706 7 C 1.343590 2.486144 3.780534 4.218142 3.674810 8 C 2.486145 1.343588 2.441720 3.674805 4.218133 9 H 3.499254 2.187595 1.090233 2.129648 3.441791 10 H 3.962747 3.470733 2.134106 1.089165 2.184203 11 H 3.470733 3.962741 3.393705 2.184199 1.089166 12 H 2.187593 3.499250 3.922929 3.441790 2.129644 13 H 2.137641 3.486953 4.664379 4.878766 4.045277 14 H 2.772803 2.142941 3.453678 4.601849 4.920520 15 S 3.600483 3.600912 4.410334 5.027634 5.027131 16 H 2.142920 2.772767 4.221638 4.920498 4.601831 17 H 3.486961 2.137647 2.703306 4.045270 4.878759 18 O 4.231309 4.229952 5.296178 6.093683 6.094444 19 O 4.353297 4.351677 4.775335 5.131393 5.132483 6 7 8 9 10 6 C 0.000000 7 C 2.441726 0.000000 8 C 3.780530 2.940722 0.000000 9 H 3.922933 4.658483 2.638089 0.000000 10 H 3.393711 5.305078 4.573357 2.493102 0.000000 11 H 2.134107 4.573366 5.305068 4.305502 2.457956 12 H 1.090228 2.638098 4.658480 5.013026 4.305502 13 H 2.703313 1.079964 4.020626 5.614221 5.937842 14 H 4.221671 2.699664 1.081194 3.719263 5.562212 15 S 4.409314 3.601786 3.602200 4.865034 5.866428 16 H 3.453668 1.081189 2.699631 4.925846 6.004378 17 H 4.664382 4.020634 1.079973 2.439374 4.766663 18 O 5.297956 3.840380 3.837031 5.675709 6.998721 19 O 4.777721 4.605842 4.602373 5.200337 5.791016 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 4.766675 2.439391 0.000000 14 H 6.004402 4.925884 3.721774 0.000000 15 S 5.865654 4.863362 4.163079 3.554536 0.000000 16 H 5.562200 3.719267 1.799526 2.080823 3.554782 17 H 5.937834 5.614224 5.100494 1.799518 4.163963 18 O 6.999800 5.678617 4.368139 3.406025 1.406241 19 O 5.792581 5.204169 5.061322 4.777732 1.404996 16 17 18 19 16 H 0.000000 17 H 3.721748 0.000000 18 O 3.409253 4.363274 0.000000 19 O 4.780621 5.056125 2.631288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232540 0.5735866 0.5481239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848469309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 -0.000001 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708467193E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102084 -0.000003422 -0.000124056 2 6 0.000101617 0.000003084 -0.000123148 3 6 0.000055189 -0.000004681 -0.000058629 4 6 0.000002568 0.000002874 -0.000002618 5 6 0.000002694 -0.000002980 -0.000002866 6 6 0.000055747 0.000004617 -0.000059224 7 6 0.000148549 0.000004131 -0.000176453 8 6 0.000146380 -0.000004119 -0.000174230 9 1 0.000004755 -0.000000497 -0.000005368 10 1 -0.000004809 -0.000000671 0.000002353 11 1 -0.000004802 0.000000663 0.000002333 12 1 0.000004834 0.000000496 -0.000005442 13 1 0.000012486 0.000000293 -0.000015410 14 1 0.000016453 0.000000093 -0.000017275 15 16 -0.000291239 -0.000012985 0.000504677 16 1 0.000016688 -0.000000100 -0.000017477 17 1 0.000012218 -0.000000285 -0.000015126 18 8 0.000084483 0.000005750 0.000054815 19 8 -0.000465894 0.000007739 0.000233143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504677 RMS 0.000117947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013670806 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19191 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922958 -0.744250 -0.988415 2 6 0 0.922452 0.743686 -0.988291 3 6 0 1.955950 1.416383 -0.182221 4 6 0 2.869112 0.729411 0.530395 5 6 0 2.869395 -0.728894 0.530543 6 6 0 1.956587 -1.416375 -0.182037 7 6 0 0.030101 -1.470841 -1.681293 8 6 0 0.028776 1.469789 -1.680620 9 1 0 1.945378 2.506504 -0.193522 10 1 0 3.631827 1.229443 1.125795 11 1 0 3.632248 -1.228500 1.126126 12 1 0 1.946472 -2.506497 -0.193142 13 1 0 0.022365 -2.550709 -1.692138 14 1 0 -0.751866 1.039482 -2.292516 15 16 0 -2.100748 -0.002641 0.853021 16 1 0 -0.750495 -1.040926 -2.293514 17 1 0 0.020291 2.549663 -1.691260 18 8 0 -3.147571 0.002484 -0.085979 19 8 0 -1.933469 0.003711 2.248065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526927 1.473223 0.000000 4 C 2.875061 2.469027 1.346706 0.000000 5 C 2.469026 2.875054 2.438161 1.458305 0.000000 6 C 1.473223 2.526923 2.832759 2.438167 1.346707 7 C 1.343580 2.486096 3.780500 4.218134 3.674819 8 C 2.486097 1.343578 2.441731 3.674813 4.218123 9 H 3.499229 2.187593 1.090231 2.129648 3.441784 10 H 3.962741 3.470739 2.134108 1.089159 2.184195 11 H 3.470739 3.962735 3.393694 2.184191 1.089160 12 H 2.187591 3.499224 3.922907 3.441783 2.129643 13 H 2.137660 3.486918 4.664378 4.878812 4.045356 14 H 2.772618 2.142858 3.453645 4.601787 4.920401 15 S 3.617135 3.617619 4.420650 5.033835 5.033264 16 H 2.142835 2.772579 4.221465 4.920376 4.601767 17 H 3.486927 2.137665 2.703386 4.045349 4.878805 18 O 4.235706 4.234222 5.296630 6.091700 6.092527 19 O 4.381030 4.379252 4.798908 5.151875 5.153067 6 7 8 9 10 6 C 0.000000 7 C 2.441738 0.000000 8 C 3.780496 2.940631 0.000000 9 H 3.922912 4.658436 2.638106 0.000000 10 H 3.393701 5.305064 4.573369 2.493109 0.000000 11 H 2.134110 4.573379 5.305054 4.305492 2.457943 12 H 1.090226 2.638116 4.658433 5.013002 4.305492 13 H 2.703393 1.079950 4.020520 5.614200 5.937888 14 H 4.221501 2.699405 1.081195 3.719281 5.562166 15 S 4.419496 3.621998 3.622465 4.874648 5.869825 16 H 3.453634 1.081190 2.699369 4.925643 6.004248 17 H 4.664381 4.020528 1.079959 2.439476 4.766757 18 O 5.298567 3.848806 3.845132 5.676250 6.995288 19 O 4.801518 4.633548 4.629725 5.222143 5.808135 11 12 13 14 15 11 H 0.000000 12 H 2.493107 0.000000 13 H 4.766771 2.439494 0.000000 14 H 6.004273 4.925684 3.721472 0.000000 15 S 5.868948 4.872755 4.180680 3.577695 0.000000 16 H 5.562153 3.719286 1.799558 2.080408 3.577974 17 H 5.937879 5.614204 5.100372 1.799550 4.181677 18 O 6.996460 5.679414 4.375732 3.418124 1.406266 19 O 5.809845 5.226336 5.086801 4.804777 1.405052 16 17 18 19 16 H 0.000000 17 H 3.721444 0.000000 18 O 3.421679 4.370400 0.000000 19 O 4.807976 5.081076 2.630932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173868 0.5715582 0.5453977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402585109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 -0.000001 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205802028E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000095093 -0.000003222 -0.000114817 2 6 0.000094599 0.000002862 -0.000113846 3 6 0.000052525 -0.000004365 -0.000055668 4 6 0.000004623 0.000002672 -0.000005342 5 6 0.000004759 -0.000002789 -0.000005614 6 6 0.000053126 0.000004297 -0.000056310 7 6 0.000137458 0.000003811 -0.000162035 8 6 0.000135135 -0.000003785 -0.000159669 9 1 0.000004517 -0.000000464 -0.000005078 10 1 -0.000004207 -0.000000624 0.000001822 11 1 -0.000004198 0.000000614 0.000001798 12 1 0.000004603 0.000000463 -0.000005158 13 1 0.000011556 0.000000272 -0.000014151 14 1 0.000015158 0.000000103 -0.000015770 15 16 -0.000275868 -0.000013705 0.000476985 16 1 0.000015411 -0.000000110 -0.000015986 17 1 0.000011269 -0.000000262 -0.000013849 18 8 0.000090775 0.000006038 0.000051096 19 8 -0.000446335 0.000008192 0.000211592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476985 RMS 0.000111261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015188278 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43621 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928156 -0.744241 -0.994611 2 6 0 0.927609 0.743668 -0.994439 3 6 0 1.958743 1.416371 -0.185345 4 6 0 2.869637 0.729408 0.530180 5 6 0 2.869932 -0.728895 0.530315 6 6 0 1.959414 -1.416369 -0.185200 7 6 0 0.037394 -1.470803 -1.690195 8 6 0 0.035946 1.469741 -1.689373 9 1 0 1.948341 2.506489 -0.196865 10 1 0 3.630541 1.229435 1.127885 11 1 0 3.630974 -1.228495 1.128204 12 1 0 1.949490 -2.506488 -0.196546 13 1 0 0.029722 -2.550655 -1.701258 14 1 0 -0.743152 1.039279 -2.303129 15 16 0 -2.105979 -0.002947 0.862370 16 1 0 -0.741637 -1.040731 -2.304299 17 1 0 0.027465 2.549600 -1.700160 18 8 0 -3.144951 0.002752 -0.085343 19 8 0 -1.951504 0.004078 2.258942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526908 1.473227 0.000000 4 C 2.875062 2.469035 1.346707 0.000000 5 C 2.469034 2.875053 2.438155 1.458303 0.000000 6 C 1.473227 2.526905 2.832740 2.438162 1.346708 7 C 1.343572 2.486050 3.780467 4.218127 3.674828 8 C 2.486051 1.343570 2.441741 3.674821 4.218114 9 H 3.499203 2.187591 1.090229 2.129647 3.441777 10 H 3.962736 3.470745 2.134111 1.089153 2.184187 11 H 3.470745 3.962728 3.393682 2.184182 1.089154 12 H 2.187589 3.499198 3.922885 3.441777 2.129643 13 H 2.137677 3.486884 4.664377 4.878857 4.045432 14 H 2.772441 2.142778 3.453613 4.601728 4.920286 15 S 3.633712 3.634258 4.431043 5.040183 5.039538 16 H 2.142754 2.772399 4.221299 4.920260 4.601707 17 H 3.486894 2.137684 2.703462 4.045424 4.878849 18 O 4.239689 4.238061 5.296793 6.089513 6.090415 19 O 4.408858 4.406901 4.822774 5.172825 5.174132 6 7 8 9 10 6 C 0.000000 7 C 2.441749 0.000000 8 C 3.780462 2.940544 0.000000 9 H 3.922891 4.658391 2.638121 0.000000 10 H 3.393690 5.305051 4.573380 2.493116 0.000000 11 H 2.134112 4.573390 5.305039 4.305481 2.457930 12 H 1.090223 2.638132 4.658388 5.012977 4.305482 13 H 2.703470 1.079936 4.020418 5.614179 5.937931 14 H 4.221338 2.699157 1.081197 3.719299 5.562122 15 S 4.429738 3.642010 3.642533 4.884338 5.873409 16 H 3.453601 1.081191 2.699118 4.925447 6.004122 17 H 4.664380 4.020427 1.079946 2.439573 4.766847 18 O 5.298907 3.856713 3.852671 5.676509 6.991707 19 O 4.825637 4.661188 4.656965 5.244220 5.825806 11 12 13 14 15 11 H 0.000000 12 H 2.493114 0.000000 13 H 4.766862 2.439593 0.000000 14 H 6.004150 4.925492 3.721184 0.000000 15 S 5.872415 4.882197 4.198121 3.600544 0.000000 16 H 5.562108 3.719304 1.799590 2.080011 3.600863 17 H 5.937922 5.614183 5.100256 1.799581 4.199242 18 O 6.992983 5.679962 4.382878 3.429519 1.406291 19 O 5.827680 5.248820 5.112250 4.831589 1.405108 16 17 18 19 16 H 0.000000 17 H 3.721153 0.000000 18 O 3.433444 4.377018 0.000000 19 O 4.835139 5.105927 2.630588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117524 0.5695089 0.5426941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2994318887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672365120E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088241 -0.000003009 -0.000105774 2 6 0.000087713 0.000002618 -0.000104723 3 6 0.000049919 -0.000004024 -0.000052745 4 6 0.000006715 0.000002447 -0.000007905 5 6 0.000006860 -0.000002576 -0.000008205 6 6 0.000050568 0.000003955 -0.000053439 7 6 0.000126540 0.000003482 -0.000147981 8 6 0.000124051 -0.000003440 -0.000145460 9 1 0.000004284 -0.000000428 -0.000004790 10 1 -0.000003597 -0.000000573 0.000001323 11 1 -0.000003587 0.000000561 0.000001298 12 1 0.000004376 0.000000429 -0.000004876 13 1 0.000010644 0.000000251 -0.000012928 14 1 0.000013868 0.000000107 -0.000014311 15 16 -0.000261098 -0.000014468 0.000449687 16 1 0.000014140 -0.000000117 -0.000014538 17 1 0.000010337 -0.000000236 -0.000012603 18 8 0.000096890 0.000006340 0.000047896 19 8 -0.000426864 0.000008679 0.000190075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449687 RMS 0.000104738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016982682 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68052 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933299 -0.744232 -1.000696 2 6 0 0.932707 0.743650 -1.000468 3 6 0 1.961583 1.416358 -0.188503 4 6 0 2.870307 0.729405 0.529787 5 6 0 2.870615 -0.728896 0.529907 6 6 0 1.962293 -1.416363 -0.188402 7 6 0 0.044550 -1.470768 -1.698861 8 6 0 0.042961 1.469694 -1.697870 9 1 0 1.951343 2.506474 -0.200233 10 1 0 3.629482 1.229427 1.129680 11 1 0 3.629928 -1.228489 1.129985 12 1 0 1.952556 -2.506478 -0.199985 13 1 0 0.036945 -2.550604 -1.710138 14 1 0 -0.734668 1.039084 -2.313386 15 16 0 -2.111199 -0.003294 0.871734 16 1 0 -0.732989 -1.040545 -2.314752 17 1 0 0.034476 2.549540 -1.708787 18 8 0 -3.141972 0.003053 -0.084922 19 8 0 -1.969895 0.004495 2.269752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526890 1.473231 0.000000 4 C 2.875062 2.469044 1.346709 0.000000 5 C 2.469043 2.875053 2.438148 1.458301 0.000000 6 C 1.473230 2.526886 2.832721 2.438156 1.346710 7 C 1.343564 2.486005 3.780435 4.218120 3.674837 8 C 2.486006 1.343561 2.441750 3.674829 4.218106 9 H 3.499178 2.187588 1.090227 2.129647 3.441770 10 H 3.962730 3.470750 2.134112 1.089146 2.184178 11 H 3.470750 3.962722 3.393671 2.184173 1.089147 12 H 2.187586 3.499172 3.922864 3.441770 2.129642 13 H 2.137695 3.486852 4.664375 4.878900 4.045505 14 H 2.772271 2.142703 3.453583 4.601671 4.920176 15 S 3.650199 3.650812 4.441516 5.046699 5.045970 16 H 2.142676 2.772226 4.221140 4.920149 4.601648 17 H 3.486863 2.137702 2.703535 4.045496 4.878891 18 O 4.243220 4.241429 5.296643 6.087113 6.088100 19 O 4.436773 4.434612 4.846947 5.194278 5.195715 6 7 8 9 10 6 C 0.000000 7 C 2.441758 0.000000 8 C 3.780430 2.940463 0.000000 9 H 3.922870 4.658347 2.638134 0.000000 10 H 3.393680 5.305038 4.573390 2.493124 0.000000 11 H 2.134115 4.573401 5.305024 4.305470 2.457916 12 H 1.090221 2.638145 4.658343 5.012953 4.305471 13 H 2.703544 1.079922 4.020322 5.614158 5.937973 14 H 4.221182 2.698921 1.081200 3.719315 5.562080 15 S 4.440043 3.661788 3.662371 4.894108 5.877206 16 H 3.453570 1.081193 2.698878 4.925258 6.004001 17 H 4.664379 4.020332 1.079934 2.439665 4.766933 18 O 5.298959 3.864049 3.859590 5.676467 6.987978 19 O 4.850098 4.688739 4.684060 5.266577 5.844077 11 12 13 14 15 11 H 0.000000 12 H 2.493121 0.000000 13 H 4.766950 2.439687 0.000000 14 H 6.004031 4.925307 3.720908 0.000000 15 S 5.876081 4.891688 4.215373 3.623034 0.000000 16 H 5.562065 3.719321 1.799621 2.079630 3.623402 17 H 5.937962 5.614163 5.100145 1.799611 4.216630 18 O 6.989372 5.680247 4.389534 3.440134 1.406316 19 O 5.846138 5.271641 5.137651 4.858118 1.405162 16 17 18 19 16 H 0.000000 17 H 3.720874 0.000000 18 O 3.444480 4.383076 0.000000 19 O 4.862069 5.130646 2.630257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063624 0.5674383 0.5400145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0626036357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000369 -0.000001 -0.000447 Rot= 1.000000 -0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108929240E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081546 -0.000002776 -0.000096947 2 6 0.000080980 0.000002362 -0.000095819 3 6 0.000047385 -0.000003665 -0.000049860 4 6 0.000008832 0.000002213 -0.000010308 5 6 0.000008990 -0.000002356 -0.000010639 6 6 0.000048089 0.000003593 -0.000050610 7 6 0.000115848 0.000003141 -0.000134340 8 6 0.000113171 -0.000003087 -0.000131642 9 1 0.000004060 -0.000000391 -0.000004510 10 1 -0.000002980 -0.000000519 0.000000856 11 1 -0.000002970 0.000000506 0.000000829 12 1 0.000004159 0.000000391 -0.000004603 13 1 0.000009753 0.000000227 -0.000011740 14 1 0.000012590 0.000000109 -0.000012899 15 16 -0.000247007 -0.000015283 0.000422865 16 1 0.000012881 -0.000000117 -0.000013141 17 1 0.000009422 -0.000000212 -0.000011394 18 8 0.000102798 0.000006660 0.000045280 19 8 -0.000407546 0.000009206 0.000168620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422865 RMS 0.000098408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019112735 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92482 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938382 -0.744225 -1.006655 2 6 0 0.937736 0.743632 -1.006364 3 6 0 1.964474 1.416344 -0.191695 4 6 0 2.871141 0.729401 0.529202 5 6 0 2.871465 -0.728898 0.529303 6 6 0 1.965230 -1.416357 -0.191646 7 6 0 0.051550 -1.470735 -1.707265 8 6 0 0.049798 1.469650 -1.706078 9 1 0 1.954391 2.506458 -0.203626 10 1 0 3.628679 1.229419 1.131152 11 1 0 3.629141 -1.228484 1.131440 12 1 0 1.955677 -2.506470 -0.203460 13 1 0 0.044014 -2.550557 -1.718752 14 1 0 -0.726449 1.038897 -2.323244 15 16 0 -2.116407 -0.003688 0.881107 16 1 0 -0.724580 -1.040368 -2.324834 17 1 0 0.041302 2.549482 -1.717110 18 8 0 -3.138608 0.003394 -0.084733 19 8 0 -1.988665 0.004970 2.280478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526872 1.473234 0.000000 4 C 2.875063 2.469052 1.346710 0.000000 5 C 2.469051 2.875052 2.438141 1.458299 0.000000 6 C 1.473234 2.526868 2.832701 2.438150 1.346711 7 C 1.343556 2.485963 3.780405 4.218113 3.674844 8 C 2.485964 1.343553 2.441758 3.674836 4.218097 9 H 3.499152 2.187586 1.090226 2.129647 3.441763 10 H 3.962724 3.470754 2.134114 1.089140 2.184170 11 H 3.470755 3.962715 3.393659 2.184163 1.089141 12 H 2.187583 3.499145 3.922841 3.441763 2.129641 13 H 2.137712 3.486820 4.664373 4.878942 4.045575 14 H 2.772109 2.142630 3.453554 4.601618 4.920072 15 S 3.666575 3.667264 4.452076 5.053404 5.052579 16 H 2.142601 2.772059 4.220987 4.920042 4.601593 17 H 3.486833 2.137720 2.703605 4.045565 4.878931 18 O 4.246260 4.244283 5.296161 6.084496 6.085579 19 O 4.464766 4.462373 4.871440 5.216271 5.217857 6 7 8 9 10 6 C 0.000000 7 C 2.441767 0.000000 8 C 3.780399 2.940386 0.000000 9 H 3.922848 4.658304 2.638144 0.000000 10 H 3.393669 5.305025 4.573398 2.493131 0.000000 11 H 2.134116 4.573411 5.305010 4.305459 2.457903 12 H 1.090218 2.638157 4.658300 5.012928 4.305460 13 H 2.703615 1.079909 4.020231 5.614138 5.938012 14 H 4.221032 2.698697 1.081204 3.719330 5.562040 15 S 4.450414 3.681296 3.681942 4.903965 5.881248 16 H 3.453540 1.081197 2.698650 4.925077 6.003885 17 H 4.664377 4.020242 1.079922 2.439753 4.767015 18 O 5.298706 3.870760 3.865825 5.676100 6.984102 19 O 4.874920 4.716172 4.710971 5.289225 5.863000 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 4.767033 2.439776 0.000000 14 H 6.003917 4.925130 3.720645 0.000000 15 S 5.879975 4.901232 4.232402 3.645110 0.000000 16 H 5.562023 3.719336 1.799651 2.079266 3.645538 17 H 5.938000 5.614144 5.100040 1.799641 4.233806 18 O 6.985630 5.680251 4.395653 3.449885 1.406340 19 O 5.865274 5.294819 5.162978 4.884306 1.405216 16 17 18 19 16 H 0.000000 17 H 3.720608 0.000000 18 O 3.454710 4.388514 0.000000 19 O 4.888715 5.155193 2.629941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012305 0.5653461 0.5373604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8300457819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516383848E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075039 -0.000002525 -0.000088370 2 6 0.000074440 0.000002082 -0.000087160 3 6 0.000044935 -0.000003285 -0.000047033 4 6 0.000010972 0.000001962 -0.000012548 5 6 0.000011144 -0.000002121 -0.000012907 6 6 0.000045702 0.000003207 -0.000047845 7 6 0.000105416 0.000002791 -0.000121146 8 6 0.000102532 -0.000002725 -0.000118255 9 1 0.000003842 -0.000000352 -0.000004232 10 1 -0.000002362 -0.000000463 0.000000427 11 1 -0.000002349 0.000000448 0.000000395 12 1 0.000003951 0.000000351 -0.000004334 13 1 0.000008885 0.000000202 -0.000010592 14 1 0.000011326 0.000000106 -0.000011536 15 16 -0.000233692 -0.000016157 0.000396605 16 1 0.000011641 -0.000000111 -0.000011801 17 1 0.000008530 -0.000000187 -0.000010221 18 8 0.000108482 0.000007000 0.000043307 19 8 -0.000388433 0.000009778 0.000147247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396605 RMS 0.000092300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021645532 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16912 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943395 -0.744218 -1.012473 2 6 0 0.942687 0.743613 -1.012109 3 6 0 1.967424 1.416330 -0.194923 4 6 0 2.872163 0.729397 0.528405 5 6 0 2.872505 -0.728900 0.528486 6 6 0 1.968233 -1.416352 -0.194934 7 6 0 0.058373 -1.470707 -1.715377 8 6 0 0.056433 1.469607 -1.713965 9 1 0 1.957490 2.506441 -0.207044 10 1 0 3.628167 1.229410 1.132271 11 1 0 3.628648 -1.228479 1.132539 12 1 0 1.958862 -2.506461 -0.206974 13 1 0 0.050909 -2.550513 -1.727072 14 1 0 -0.718533 1.038717 -2.332651 15 16 0 -2.121602 -0.004137 0.890481 16 1 0 -0.716446 -1.040199 -2.334501 17 1 0 0.047917 2.549426 -1.725095 18 8 0 -3.134832 0.003780 -0.084794 19 8 0 -2.007835 0.005515 2.291103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875064 2.469061 1.346711 0.000000 5 C 2.469059 2.875052 2.438135 1.458296 0.000000 6 C 1.473237 2.526849 2.832682 2.438144 1.346713 7 C 1.343549 2.485922 3.780376 4.218107 3.674852 8 C 2.485923 1.343546 2.441765 3.674842 4.218089 9 H 3.499127 2.187583 1.090224 2.129647 3.441756 10 H 3.962718 3.470759 2.134115 1.089133 2.184161 11 H 3.470760 3.962707 3.393646 2.184154 1.089134 12 H 2.187579 3.499119 3.922819 3.441755 2.129641 13 H 2.137729 3.486791 4.664371 4.878981 4.045642 14 H 2.771954 2.142562 3.453526 4.601567 4.919972 15 S 3.682820 3.683592 4.462731 5.060322 5.059390 16 H 2.142530 2.771900 4.220840 4.919940 4.601540 17 H 3.486804 2.137738 2.703672 4.045631 4.878969 18 O 4.248767 4.246578 5.295323 6.081654 6.082847 19 O 4.492824 4.490164 4.896264 5.238844 5.240601 6 7 8 9 10 6 C 0.000000 7 C 2.441775 0.000000 8 C 3.780370 2.940315 0.000000 9 H 3.922827 4.658263 2.638153 0.000000 10 H 3.393657 5.305013 4.573405 2.493138 0.000000 11 H 2.134118 4.573419 5.304995 4.305448 2.457889 12 H 1.090216 2.638167 4.658259 5.012903 4.305449 13 H 2.703683 1.079896 4.020146 5.614118 5.938050 14 H 4.220890 2.698484 1.081209 3.719344 5.562001 15 S 4.460855 3.700489 3.701202 4.913915 5.885571 16 H 3.453511 1.081201 2.698432 4.924902 6.003773 17 H 4.664376 4.020158 1.079910 2.439835 4.767093 18 O 5.298129 3.876786 3.871308 5.675386 6.980084 19 O 4.900122 4.743451 4.737651 5.312172 5.882629 11 12 13 14 15 11 H 0.000000 12 H 2.493134 0.000000 13 H 4.767113 2.439861 0.000000 14 H 6.003808 4.924961 3.720395 0.000000 15 S 5.884130 4.910827 4.249168 3.666705 0.000000 16 H 5.561983 3.719350 1.799681 2.078918 3.667206 17 H 5.938036 5.614125 5.099941 1.799670 4.250733 18 O 6.981764 5.679961 4.401187 3.458678 1.406363 19 O 5.885147 5.318373 5.188202 4.910082 1.405268 16 17 18 19 16 H 0.000000 17 H 3.720354 0.000000 18 O 3.464054 4.393267 0.000000 19 O 4.915019 5.179521 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963725 0.5632319 0.5347335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6020718621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Cheletropic\IRC.chk" B after Tr= 0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895730569E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068762 -0.000002259 -0.000080076 2 6 0.000068104 0.000001783 -0.000078761 3 6 0.000042582 -0.000002888 -0.000044272 4 6 0.000013128 0.000001698 -0.000014621 5 6 0.000013315 -0.000001872 -0.000015013 6 6 0.000043415 0.000002802 -0.000045156 7 6 0.000095280 0.000002432 -0.000108438 8 6 0.000092176 -0.000002357 -0.000105327 9 1 0.000003634 -0.000000310 -0.000003962 10 1 -0.000001743 -0.000000404 0.000000030 11 1 -0.000001729 0.000000387 -0.000000002 12 1 0.000003751 0.000000311 -0.000004071 13 1 0.000008047 0.000000178 -0.000009490 14 1 0.000010083 0.000000097 -0.000010230 15 16 -0.000221215 -0.000017108 0.000370969 16 1 0.000010420 -0.000000104 -0.000010512 17 1 0.000007662 -0.000000161 -0.000009089 18 8 0.000113914 0.000007366 0.000042035 19 8 -0.000369587 0.000010409 0.000125986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370969 RMS 0.000086445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024657231 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41342 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41342 2 -0.01735 -14.16912 3 -0.01731 -13.92482 4 -0.01727 -13.68052 5 -0.01722 -13.43621 6 -0.01717 -13.19191 7 -0.01712 -12.94760 8 -0.01706 -12.70329 9 -0.01700 -12.45898 10 -0.01694 -12.21467 11 -0.01688 -11.97036 12 -0.01681 -11.72604 13 -0.01673 -11.48173 14 -0.01666 -11.23742 15 -0.01658 -10.99310 16 -0.01650 -10.74879 17 -0.01641 -10.50448 18 -0.01632 -10.26016 19 -0.01623 -10.01585 20 -0.01614 -9.77153 21 -0.01604 -9.52722 22 -0.01593 -9.28291 23 -0.01583 -9.03859 24 -0.01572 -8.79428 25 -0.01560 -8.54996 26 -0.01549 -8.30565 27 -0.01536 -8.06134 28 -0.01523 -7.81703 29 -0.01510 -7.57272 30 -0.01495 -7.32840 31 -0.01480 -7.08409 32 -0.01464 -6.83978 33 -0.01447 -6.59547 34 -0.01429 -6.35116 35 -0.01409 -6.10685 36 -0.01388 -5.86253 37 -0.01366 -5.61822 38 -0.01341 -5.37391 39 -0.01315 -5.12961 40 -0.01286 -4.88531 41 -0.01255 -4.64101 42 -0.01221 -4.39673 43 -0.01184 -4.15246 44 -0.01143 -3.90819 45 -0.01098 -3.66393 46 -0.01049 -3.41968 47 -0.00995 -3.17543 48 -0.00935 -2.93118 49 -0.00869 -2.68693 50 -0.00797 -2.44268 51 -0.00718 -2.19841 52 -0.00634 -1.95415 53 -0.00543 -1.70987 54 -0.00448 -1.46560 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73276 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00339 0.73277 64 -0.00647 0.97705 65 -0.01052 1.22134 66 -0.01536 1.46563 67 -0.02077 1.70991 68 -0.02654 1.95419 69 -0.03251 2.19847 70 -0.03853 2.44275 71 -0.04447 2.68703 72 -0.05023 2.93131 73 -0.05571 3.17559 74 -0.06082 3.41986 75 -0.06548 3.66411 76 -0.06964 3.90832 77 -0.07325 4.15246 78 -0.07630 4.39649 79 -0.07884 4.64037 80 -0.08093 4.88415 81 -0.08267 5.12800 82 -0.08414 5.37198 83 -0.08540 5.61604 84 -0.08647 5.86009 85 -0.08740 6.10408 86 -0.08822 6.34804 87 -0.08895 6.59202 88 -0.08963 6.83608 89 -0.09026 7.08022 90 -0.09087 7.32444 91 -0.09145 7.56870 92 -0.09202 7.81299 93 -0.09257 8.05729 94 -0.09310 8.30159 95 -0.09362 8.54590 96 -0.09413 8.79021 97 -0.09462 9.03452 98 -0.09510 9.27883 99 -0.09556 9.52315 100 -0.09601 9.76746 101 -0.09645 10.01177 102 -0.09687 10.25608 103 -0.09728 10.50040 104 -0.09768 10.74471 105 -0.09807 10.98902 106 -0.09845 11.23334 107 -0.09881 11.47765 108 -0.09916 11.72196 109 -0.09950 11.96628 110 -0.09983 12.21059 111 -0.10014 12.45490 112 -0.10045 12.69921 113 -0.10075 12.94353 114 -0.10103 13.18784 115 -0.10130 13.43215 116 -0.10157 13.67647 117 -0.10182 13.92078 118 -0.10207 14.16509 119 -0.10230 14.40941 120 -0.10252 14.65372 121 -0.10274 14.89804 122 -0.10295 15.14235 123 -0.10314 15.38666 124 -0.10333 15.63097 125 -0.10351 15.87529 126 -0.10369 16.11960 127 -0.10385 16.36391 128 -0.10400 16.60822 129 -0.10415 16.85254 130 -0.10429 17.09685 131 -0.10442 17.34116 132 -0.10455 17.58548 133 -0.10467 17.82979 134 -0.10478 18.07410 135 -0.10488 18.31842 136 -0.10498 18.56273 137 -0.10507 18.80704 138 -0.10515 19.05136 139 -0.10523 19.29567 140 -0.10529 19.53998 141 -0.10536 19.78430 142 -0.10541 20.02861 143 -0.10547 20.27293 144 -0.10551 20.51725 145 -0.10555 20.76156 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943395 -0.744218 -1.012473 2 6 0 0.942687 0.743613 -1.012109 3 6 0 1.967424 1.416330 -0.194923 4 6 0 2.872163 0.729397 0.528405 5 6 0 2.872505 -0.728900 0.528486 6 6 0 1.968233 -1.416352 -0.194934 7 6 0 0.058373 -1.470707 -1.715377 8 6 0 0.056433 1.469607 -1.713965 9 1 0 1.957490 2.506441 -0.207044 10 1 0 3.628167 1.229410 1.132271 11 1 0 3.628648 -1.228479 1.132539 12 1 0 1.958862 -2.506461 -0.206974 13 1 0 0.050909 -2.550513 -1.727072 14 1 0 -0.718533 1.038717 -2.332651 15 16 0 -2.121602 -0.004137 0.890481 16 1 0 -0.716446 -1.040199 -2.334501 17 1 0 0.047917 2.549426 -1.725095 18 8 0 -3.134832 0.003780 -0.084794 19 8 0 -2.007835 0.005515 2.291103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526854 1.473237 0.000000 4 C 2.875064 2.469061 1.346711 0.000000 5 C 2.469059 2.875052 2.438135 1.458296 0.000000 6 C 1.473237 2.526849 2.832682 2.438144 1.346713 7 C 1.343549 2.485922 3.780376 4.218107 3.674852 8 C 2.485923 1.343546 2.441765 3.674842 4.218089 9 H 3.499127 2.187583 1.090224 2.129647 3.441756 10 H 3.962718 3.470759 2.134115 1.089133 2.184161 11 H 3.470760 3.962707 3.393646 2.184154 1.089134 12 H 2.187579 3.499119 3.922819 3.441755 2.129641 13 H 2.137729 3.486791 4.664371 4.878981 4.045642 14 H 2.771954 2.142562 3.453526 4.601567 4.919972 15 S 3.682820 3.683592 4.462731 5.060322 5.059390 16 H 2.142530 2.771900 4.220840 4.919940 4.601540 17 H 3.486804 2.137738 2.703672 4.045631 4.878969 18 O 4.248767 4.246578 5.295323 6.081654 6.082847 19 O 4.492824 4.490164 4.896264 5.238844 5.240601 6 7 8 9 10 6 C 0.000000 7 C 2.441775 0.000000 8 C 3.780370 2.940315 0.000000 9 H 3.922827 4.658263 2.638153 0.000000 10 H 3.393657 5.305013 4.573405 2.493138 0.000000 11 H 2.134118 4.573419 5.304995 4.305448 2.457889 12 H 1.090216 2.638167 4.658259 5.012903 4.305449 13 H 2.703683 1.079896 4.020146 5.614118 5.938050 14 H 4.220890 2.698484 1.081209 3.719344 5.562001 15 S 4.460855 3.700489 3.701202 4.913915 5.885571 16 H 3.453511 1.081201 2.698432 4.924902 6.003773 17 H 4.664376 4.020158 1.079910 2.439835 4.767093 18 O 5.298129 3.876786 3.871308 5.675386 6.980084 19 O 4.900122 4.743451 4.737651 5.312172 5.882629 11 12 13 14 15 11 H 0.000000 12 H 2.493134 0.000000 13 H 4.767113 2.439861 0.000000 14 H 6.003808 4.924961 3.720395 0.000000 15 S 5.884130 4.910827 4.249168 3.666705 0.000000 16 H 5.561983 3.719350 1.799681 2.078918 3.667206 17 H 5.938036 5.614125 5.099941 1.799670 4.250733 18 O 6.981764 5.679961 4.401187 3.458678 1.406363 19 O 5.885147 5.318373 5.188202 4.910082 1.405268 16 17 18 19 16 H 0.000000 17 H 3.720354 0.000000 18 O 3.464054 4.393267 0.000000 19 O 4.915019 5.179521 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963725 0.5632319 0.5347335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946228 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174211 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132940 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174446 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369188 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.368967 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847556 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851629 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847576 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835995 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836017 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841551 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053772 2 C 0.053514 3 C -0.174211 4 C -0.133123 5 C -0.132940 6 C -0.174446 7 C -0.369188 8 C -0.368967 9 H 0.152444 10 H 0.148371 11 H 0.148345 12 H 0.152424 13 H 0.158408 14 H 0.164005 15 S 1.143274 16 H 0.163983 17 H 0.158449 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053772 2 C 0.053514 3 C -0.021767 4 C 0.015249 5 C 0.015405 6 C -0.022022 7 C -0.046797 8 C -0.046513 15 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053772 2 C 0.053514 3 C -0.174211 4 C -0.133123 5 C -0.132940 6 C -0.174446 7 C -0.369188 8 C -0.368967 9 H 0.152444 10 H 0.148371 11 H 0.148345 12 H 0.152424 13 H 0.158408 14 H 0.164005 15 S 1.143274 16 H 0.163983 17 H 0.158449 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053772 2 C 0.053514 3 C -0.021767 4 C 0.015249 5 C 0.015405 6 C -0.022022 7 C -0.046797 8 C -0.046513 15 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4961 Y= -0.0380 Z= -0.6504 Tot= 2.5798 N-N= 3.206020718621D+02 E-N=-5.697968797308D+02 KE=-3.403486700346D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 -0.058 70.632 51.869 0.079 77.914 This type of calculation cannot be archived. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 24 minutes 48.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:37:51 2017.